Result and Discussion

Candidate HIF Target Genes Common in Drosophila and Caenorhabditis 

Marcel Dekker, Inc. 270 Madison Avenue, New York, New York 10016 

Cat Worm I.D. Motif HRE/ gene Function and comments Homologs Fly HRE relative T2 Ref 

B1 CGI 5405 TACGTG- CTGC +423 guanine nucleotide exchange factor for RAS-like GTPases see HRE relative R05G6.10 (2e-8)  

B3 BG DS03192.2 GACGTG- CTGC -234 LRR-rich cell adhesion molecule putative GPCR function h = SLIT-3 (=MEGF5 8.9e-32) w = C56E6.6 (9.1e-59) C44H4.3 (2e-25) 3 

PMMA and PETG both showed significant swelling with extensive bubble/foam formation in the bulk of the material when treated in carbon dioxide at 3,000 psi and 25°C for one hour with decompression to atmosphere taking one additional hour. PET however, showed no significant changes when treated under identical conditions. This is due to the crystalline nature of PET as compared to complete amorphous character of both the PMMA and PETG. 

Evaluation Time (day) Weight Loss at 200OC(%) COj uptake (%) T,(OC) 

Of the samples reported here, PMMA showed the greatest uptake of carbon dioxide, while PETG and PET showed progressively lesser amounts when evaluated approximately two hours after treatment (Tables 6, 7 and 8). PET showed less than 1 weight % uptake of carbon dioxide due to the semicrystalline nature of the material. The small uptake in PET is likely due to the dissolution of the carbon dioxide in the amorphous regions of the sample. Compared with PETG, PMMA has a relatively high amount of COj 

The glass transition temperature, T, the crystalline melting temperature, and the enthalpy for melting. A//, for PMMA, PETG 

These data also indicate where reasonable care needs to be exercised in the use of supercritical carbon dioxide for cleaning applications. Amorphous materials can show significant uptakes of carbon dioxide depending upon the conditions employed. Secondly, even semicrystalline materials can show property changes that result from the absorption of carbon dioxide that ultimately affects the amount of crystallinity in the polymeric material. 

Hughes and Ingold classified nucleophilic substitution reactions into four electrostatic types according to the charge state of the nucleophile and substrate. 

This helped to derive the Hughes-Ingold rules for predicting the effect of solvent polarity on the reaction rate.1 We have used the combined QM-MOVB/MM method to study three nucleophilic substitution reactions in aqueous solution, which are summarized below. 

A prototype system for computational study of solvent effects is the SN2 reaction of Cl- + CH3CI, involving an anionic nucleophile and a neutral substrate. The chloride exchange reaction has been extensively studied previously by a variety of theoretical methods.17,45-50 In this system, as in the other two cases, there are four electrons and three orbitals that directly participate in bond forming and breaking during the chemical reaction. 

and correspond to the reactant and product state, respectively, and 3 is a zwitterionic state having two chloride anions separated by a carbocation. 

In Fig. 2, the reaction coordinate XR is the difference between the two C-Cl distances, i.e., XR = Rr(C- Cl7) - Wp(C1 - C), where C-Cf is the carbon and leaving group distance and Cl-C is the nucleophilic chloride and carbon distance. The double well potential for an SN2 reaction is clearly characterized by the MOVB method with a binding energy of — 9.7 kcal/mol for the ion-dipole complex.51,52 This may be compared with values of —10.3 kcal/mol from HF/6-31G(d), — 10.5 kcal/mol from the G2(+) model,53 — 10.0 kcal/mol from ab 

DESIGN AND CONTROL OF COLUMN/SIDE REACTOR SYSTEMS 

TABLE 16.1 Optimization Results of Distillation Colnnm/Side Reactor Design 

Because of the decreasing column cost and heat exchanger cost, the capital cost initially decreases with an increase in reactor holdup. However, at some point the increasing reactor cost becomes more dominant and total capital cost begins to increase. 

Although the reactor cost increases with increases in the number and holdup of the reactors, the opposite is true for separation costs. Increasing the reactor number or holdups 

Janoschek and Rossi [140] have calculated energies, harmonic vibration frequencies, moment of inertia, and thermochemical properties, on a set of 32 selected free radicals at the G3MP2B3 level of theory. They compared their calculated values to literature data and show a mean absolute deviation between calculated and experimental enthalpies values of 0.9 kcal moT which was close to the average experimental uncertainty of 0.85 kcal mol.  

Fortunately, determination of geometries and frequencies with B3LYP calculations are known to provide good results [141, 142, 143, 144, 145]. Part of the success of the G3MP2B3 methods is a result of the accuracy of the geometries and vibration frequency data. 

The error resulting from the G3MP2B3 work reaction computation is estimated by comparing the calculated enthalpy of reaction for a series of work reactions with for each reaction 

The reaction enthalpies (Aff 29s) for a series of work reactions, for which each species in the reaction has a literature value, are determined and compared to the experimental enthalpies of reaction A7f 29s (see Table C2 in appendix C). The difference 295 (cal) - 29s ( P) on 

TABLE 5.1 Comparison of Aj-H gg values of stable molecules G3MP2B vs. B3LYP 

In both solution and FRRPP systems, conversions never reached 100%. The solution system reached an asymptote after four initiator half-lives, indicating the termination of radicals. The FRRPP system still had its conversion increasing almost linearly in the log-log plot with a slope less than 1. Note that this slope in the log-log scale is the so-called autoacceleration index, which would have values less than 1 for a well-controlled system. For future reference, the FRRPP system was named SAAl and the solution system was named SAA2. 

In Fig. 3.1.2, conversion-time data are shown for mns similar to SAAl and SAA2, only that addition of initiator-containing fluid occurred within 5 min. The FRRPP run was ether based. The other runs involved the use of cyclohexane as solvent instead of pyridine. Cyclohexane precipitates PAA below the UCST, while it is a solvent to PS at the operating temperature. 

It is clear from Fig. 3.1.2 that the cyclohexane-based runs resulted in much higher conversion values than the ether-based runs. Also, after four times V-65 half-lives, conversion values of the cyclohexane-based runs started to reach a true asymptote, while the ether-based runs seem to keep on going up linearly in the log-log scale. Note that in the cyclohexane-based runs, PAA precipitates below theUCST in cyclohexane while PS dissolves in cyclohexane at the operating temperature of 80°C. 

In Fig. 3.1.3, AA contents of product samples from the conversion-time runs in Fig. 3.1.2 are shown. We note from Section 3.1.2 that for equal monomer charges of S and AA, there is almost equal likelihood of incorporation of S and AA monomers onto growing radical chains. For the runs wherein the AA charge is 6.7-10 wt% of the monomers. Fig. 3.1.3 shows AA contents to be in the order of 30-50 wt%. Even the runs wherein AA charge was as low as 5 wt% relative to the monomers, copolymer samples have at least 10 wt% AA contents. It should be noted that PAA exhibits UCST behavior for both diethyl ether (DEE) and cyclohexane (CHX) solvents used. Based on the discussion in Section 3.1.2, this will result in the incorporation of more AA in the copolymer chain compared to what intrinsic reactivities will predict and this has been observed. In the runs with 6.7-10 wt% AA charge relative to the monomers, AA contents in the copolymer decreased with time at almost the level of 28-36 wt% AA. However, from Fig. 3.1.2, conversions of the CHX-based system are at least twice those of the DEE-based FRRPP systems. This means that longer-time propagation in the FRRPP system is more due to S addition than in the CHX-based system. Thus, FRRPP-based S-AA products were more amphiphilic, as shown by emulsification and solubilization studies (Caneba et al., 2003). 

Polymerization of VA in azeotropic EtOH and t-buOH seemed to show the effects of chain transfer in these systems. For the EtOH-based system, a bimodal MWD was 

Oddershede s earlier results [3-5] calculate the directional values of the dipole oscillator strength distribution for use in the Bethe theory [9], which is valid for high-energy projectiles. Our approach, since we have not implemented the possibility of treating unbound electrons, is restricted to calculating stopping cross 

The total electronic stopping cross sections for the three independent directions in which the water molecule has been oriented with respect to the beam axis are presented in Fig. 2, along with the experimental results of Reynolds et al. [28] for comparison. 

To compare to Oddershede s earlier result, one must realize that contributions to the excitation spectrum of the target molecule can only come from momentum transfers perpendicular to the projectile momentum [4]. Thus, the identification between Oddershede s polarization directions and the orientational directions used here can be made, and the results are, as expected, in qualitative agreement. 

In the simplest case, one expects 5(u) = (I/3) 5/(u) where i identifies one of the three orientations. Although this identity is not obeyed exactly in this calculation, as the orientational grid used is somewhat coarse, it is nearly satisfied. 

More interesting, perhaps, is the observation that St(c) is very close to the total stopping cross section, This would imply that in the Bethe formulation, the mean excitation energy associated with the random orientation and that associated 

Metal Crystallite Size and Support Effects on Fischer-Tropsch Synthesis Rates on Ru Catalysts 

Carbon number distributions are qualitatively similar on all Ru catalysts used in our study. Chain termination probabilities (/8 ) for small chains 

Chain termination probabilities initially decrease with increasing chain size (Fig. 2b) product distributions are non-Flory on all catalysts. This reflects an increase in readsorption rate as larger a-olefins become increasingly difficult to remove from liquid-filled catalyst pellets (4,5,14,40,41,44). Large olefins readsorb extensively and leave catalyst pellets predominantly after they form n-paraffins in sequential chain initiation and termination steps. As larger olefins (n 30) disappear from the products, the chain termination probability reaches a constant value and product distributions become predominantly paraffinic and obey Flory kinetics (Fig. 2b). The asymptotic termination probability (/3=o) reflects the intrinsic probability of 

Elemental Composition, Dispersion, and Catalytic Properties of Ru Catalysts 

Kellner and Bell 80) have also reported a decrease in turnover rate with increasing metal dispersion in Ru/AhOs catalysts at both 0.1 and 1 MPa reactant pressures (H2/CO = 3, 498 K). Methane turnover rates at 498 K and 1 MPa decreased from 0.003 to 0.0004 s as the Ru dispersion increased from 25 to 80% 80). Smith and Everson 84) also reported a 10-fold decrease in turnover rate as the dispersion of 0.5% Ru/AhOs eggshell catalysts increased from 16 to 78%. C5+ selectivity and chain growth probability, however, were not strongly affected by Ru dispersion. 

In Vitro Characterization and Optimization of the Liposomal Vaccine System by FACS Analysis 

Especially phosphatidylserine (PS) seems to deliver a good liposome binding signal for DCs therefore the influence of PS content on the binding to DCs was studied in greater detail in a second set of experiments (data not shown in figure 2). At a PS content of 50% in the liposomes, about 80% of 

The same type of experiments performed for phosphatidylglycerol (PG) content of liposomes showed a similar trend, but not as pronounced as in the case of PS. Here about 40% of the DCs and 8% of the T-cells showed binding to liposomes containing 50% PG. Influence of PE-content on the binding to these cells was not of great significance (data not shown). 

Incorporation of TRP-2 peptides into the liposome formulations had an influence on the uptake of these liposomes by DCs. All relevant formulations (AVE 3 and AVE 5) showed a moderate reduction in uptake ( 20%). 

Microscopic Investigations of Liposome Uptake by Dendritic Cells 

Immobilized lipase B from Candida antarctica (CALB) (Novozym 435) was obtained from Novo Nordisk Novozymes. All chemicals and ionic liquids used were of the highest available purity. 

The enzymatic acylation of natural polyhydroxylated compounds in ionic liquids ([bmim]BF4 and [bmimJPpG), and organic solvents was carried out in stirred flasks according to the procedure reported elsewhere [5, 6, 17]. 

Highly purified esters were obtained by preparahve HPLC [5, 17]. The chemical structure of the purified monoesters was determined by and H nuclear magnetic resonance (NMR) and their molecular masses were determined by a mass spectroscopy (MS) technique as reported elsewhere [5, 17]. 

Herein we discuss the enzymatic modification of natural polyhydroxylated compounds in both organic and ionic liquid media catalyzed by commercially available immobilized CALB. 

Parameters from Eqn (8.4) a and k) and relative deviation to measured data (%) for PW, SW4, SW6 and SW8 are reported in Table 8.1. In addition, POF sample density and remaining light (at the second end of the sample) are reported. Total remaining light was divided by the length of the sample (15 cm) to normalise and express them in pW for 1 cm of fabric length (i.e., 17.6 POFs for PW, 28.3 for SW4, etc.). 

Calculated results of the curvature radius with the parameters obtained from the microscopic images for satin 6 and satin 8/satin 4 are shown in Table 8.1. It has 

For PDT application in direct contact with a skin, all possible elevations of temperature could be damageable. Infrared measurements on a LEF surface have shown that, for a 5-W laser hght source after 10 min of continuous utilisation, the temperature elevation of the surface is only 0.6 °C. 

A LEF based on a commercial POF has been developed and tested. It is based on a new weave pattern made from a simple weave (satin weave) and designed to produce a large diffuser (20 cm of useful width) with minimised heterogeneity of hght intensity and optimised intensity of illumination. 

POFs) act as a waveguide, and thus the light source is separated. Hence, with the same LEF it is possible to diffuse light of different wavelengths by simply changing the source. Consequendy the possible applications to PDT are numerous. 

Inspired by the above stmctural and electronic band stmcture analysis, we selected silver chalcogenides as examples for the investigation of phase transition with remarkable electronic property change on their thermoelectric property. Monodisperse silver chalcogenides nanocrystals with narrow size distribution were 

The first-order phase transition usually involves a substantial entropy component, and our thermal analysis studies reveal the direct character of the first-order stmctural transition in solid materials. Typically, the appearance of endothermic (peak centered around 408 K) and exothermic (peak centered around 379 K) peaks in DSC curves (see in Fig. 2.3a) during the heating and cooling process clearly confirms the first-order transition of orthorhombic Ag2Se. Detailed insight into the phase transition behavior of Ag2Se nanocrystals was obtained from the temperature-dependent XRD. Results of the variable temperature XRD 

It is well known that Ag2Se is a narrow band-gap semiconductor and a promising candidate for the potential application of thermoelectric devices thanks to their high electrical conductivity and relatively high Seebeck coefficient. For the 

Compared to the binary silver chalcogenide compounds, the phase transition temperature of monodisperse alloyed ternary silver chalcogenide Ag4SeS 

Heremans, J. P., Jovovic, V., Toberer, E. S., Saramat, A., Kurosaki, K., Charoenphakdee, A., et al. (2008). Enhancement of thermoelectric efficiency in PbTe by distortion of the electronic density of states. Science, 321, 554—557. 

The prepared membranes, both before and after carbonization were characterized. A change in the color of the membrane mats during the stabilization and carbonization 

ATR-FTIR spectra recorded in the spectral range of 500-4000/cm for PAN dried at 120 °C, PAN stabilized at 250 °C and carbonized between 400 and 600 °C for various intervals are presented in Fig. 8.39. The aliphatic peaks of C-H (bending), C-N (stretching), and C-H (stretching) are observed at 1,454, 2,243 and 2,940/cm, respectively, for PAN nanofiber membranes dried at 120 °C, as shown in Fig. 8.39 for spectra (a). These peaks are still observed when the nanofiber membrane is stabilized at 250 °C as shown in (b). However, for the carbonized membranes, as shown in (c-e), these peaks are not present. Instead, polynuclear peaks at 1,367 and 1,589/cm are observed. 

Static contact angle (SCA) measurements carried out on the membranes indicated that all the tested membranes were hydrophobic (SCAs 90°). The SCAs of PAN membranes air dried at 120 °C were found to be 107 3°. There was a slight increase in SCA when the membranes were subjected to stabilization treatment and carbonization with SCAs of 128 5° and 119 4°, respectively. 

Differential scanning calorimetry (DSC) measirrements were made in the temperature range of 40-160 °C. Electro-spun PAN nanofiber membranes had a glass transition temperature, T, of 90 °C. This is close to 85 °C, the value reported by the supplier. No value was obtainable in the range of temperatures tested for the 

The evidence from the characterization suggests that carbonization of the membranes takes place at temperatures in excess of 400 °C. 

Data collected from the observations and interviews are concerned with influence of privacy on women s access to public sphere, and attitudes of decisionmakers, including women, about design and planning process toward women s privacy. These data can be categorized into three themes The first is concerned with women s access to public sphere and the influence of privacy. The second is concerned with attitudes of decision makers (inhabitants, managers of pubhc spaces, planners, and architects) toward women s privacy. The third is concerned with attitudes of women, as being decision makers, toward their needs, particularly privacy. 

1 First Women s Participation in Public Life and the Influence of Privacy 

Collected data from the observations and interviews with women showed that many women do not use their urban areas comfortably due to privacy reasons. For example, in many situations as in crowded sidewalks, females are obliged to walk in one row behind each other to avoid physical contact with males (Fig. 9.5a). Also, in streets where men s coffee honses exist and men usually sit on the sidewalks in front of these coffee houses, females are obliged to walk in the street and expose their lives to danger (Fig. 9.5b) or avoid passing by in these streets and use other alternatives (Fig. 9.6a) 

In other situations, women are completely withdrawn from public sphere when it is dominant by males (Fig. 9.6) 

In Palestine, it seems that privacy need is still important for a large number of women despite change in women s role and influence of modernity. For this reason, women s behavior in pnblic spaces is restricted becanse the physical form of these spaces does not provide women with their required level of privacy. Observations and interviews with women showed that in spaces which do not comply with 

Owing to their pleasant odours many y-lactones and d-lactones are known to be Important flavour compounds of fruits and contribute essentially to the characteristic and distinctive notes of strawberries, peaches, apricots and many other fruits [24]. Chiral aroma compounds from fruits and other natural sources are characterised by origin-specific enantiomeric ratios, as their biogenetic pathways normally are catalysed by enzymes. 

Studies on the biosynthesis of lactones have shown that epoxidation of unsaturated fatty acids like, e.g., linoleic and linolenic acid may represent a common pathway to oxygenated derivatives of fatty acids. Epoxy fatty acid hydrolases were identified as key enzymes that exhibit high regioselectivity and enantiose-lectivity [25, 26]. 

Consequently, these intermediates are, in fruits, converted by -oxidation steps to the corresponding even-numbered y-lactones and d-lactones. 

The simultaneous stereoanalysis of y-lactones and d-lactones using enantio-MDGC has been reported (Fig. 17.7). This technique was applied to many fruits proving that enantiomeric ratios of y-lactones and d-lactones can be used as indicators of authenticity, as the genuine enantiomeric purities remain unaffected during fermentation and all other stages of fruit processing [27]. 

There are only few references on odd-numbered lactones in the literature. The first reports on the natural occurrence of y-nonalactone and y-undecalactone are known from the early flavour literature [28-30], long before sophisticated analytical techniques, such as enantio-cGC-MS, became available. These data have to be reevaluated, should the situation arise. Worner et al. [31] provided the first report on y-nonalactone among the volatile constituents of Artemisia vulgaris L. herb, revealing an amount between 1 andlO pg/kg and an enantiomeric distribution of (i )-y-nonalactone to (S)-y-nonalactone of 34 66 using en-antio-MDGC, coupled online with MS. 

Steam reforming (SR), partial oxidation (POX), and ATR are three major commercial reforming processes. In this work, ATR syngas was chosen as the feed gas, and the feed inlet molar flow rate, nt0, was 1 mol/s. With the composition given in Table 9.1, this flow rate was chosen because a sufficient H2 molar flow rate would hence be provided to generate a power of 50 kW via the fuel cell for a five-passenger car.4 Heated air was used as the sweep gas. 

The bvp4c solver in Matlab was used to solve the above differential equations of the boundary value problem with given boundary conditions. During the calculation, the hollow-fiber number was adjusted to satisfy the constraint of feed exit CO concentration, that is, 10ppm. 

The transfer of C02 across the membrane is enhanced by the facilitated transport with reactions shown above, and the flux equation for the C02 transport can be expressed as 51 

In this equation, the first term on the right-hand side is the flux contributed by the solution-diffusion mechanism, while the second term is due to the facilitated transport mechanism. The nonreacting gases, like H2, N2, and CO, do not have chemical association with carriers and therefore can only be transported by diffusion, which is limited by their low solubility in the highly polar sites in the membranes.16 

For these nonreacting gases, the flux equation for the diffusion step in the membrane is the first term on the right-hand side of Equation 9.15 only. 

FIGURE 9.4. Comparison of (a) brightness-voltage and (b) brightness-current characteristics for a single-layer device (square) and a bilayer device (circle). 

FIGURE 9.6. Normalized PL spectra of pure wrapped copolymer film (solid line) excited at 

pure PVK film (dash-dot line) excited at 3.6 eV, bilayer of PVK/copolymer (dashed line) excited at 3.6 eV, and the EL of the bilayer device (filled circle). The EL spectra are offset for clarity. 

65 eV peaks at 2.03 eV with a shoulder at 2.25 eV. When the PVK/copolymer bilayer film is excited at 3.6 eV, a new peak appears at 2.38 eV with another peak at 2.23 eV. The new peak is assigned to exciplex emission at the PVK/copolymer interface. This assignment is supported by the optical absorption and photoluminescence excitation (PLE) measurements. Both the absorption and PLE of the bilayer PVK/copolymer film are the sum of those of individual PVK and copolymer films with no additional new features. Similar results are found for other unwrapped copolymers.16 The EL of the bilayer device follows closely with the PL of the bilayer film in accord with the EL emission originating primarily from the exciplex formed at the PVK/copolymer interface. 

The level scheme of the QZO for r-dependent hoj0 and q = eT with r = 0.028 is given in Table 1. Each level is characterized by the quantum numbers n (number of vibrational quanta) and l (eigenvalue of angular momentum). The maximal number of particles that a given level can accommodate is equal to 2(21 + 1). 

It was shown in Ref. [22] that the Q30 model correctly reproduces all magic numbers observed for alkali metal clusters up to N = 1500, using for the model parameters the values r = 0.038, A = 0.39. But there, these values were chosen more or less by trial and error, so as to fit the experimental data. With the renormalization of the energy expression described in the previous section, we now have a natural way for determining the deformation parameter r, which is connected with the cluster stability. 

In order to determine the other model parameter, the shell distance A, we take the second derivative of the full energy with respect to the number of particles N. This function has a physical meaning and can be interpreted as the separation energy of a particle pair. The result is shown in Fig. 5. 

It is seen that this function has sharp maxima for those values of N for which shells and subshells are closed. Obviously this function involves rich information 

In Table 2 we compare the magic numbers predicted by this model with the experimental results from Martin et ol. [4]. We see that there is very good 

The numerical calculations of the liquid velocity and the meniscus position were carried out for the various wall heat flux q, the acceleration due to gravity g as well 

The effect of the acceleration due to gravity on the steady-state liquid velocity and the meniscus position is shown in Fig. 10.12. An increase in g is accompanied by the displacement of the meniscus toward the inlet and a decrease in the liquid velocity. 

10 Laminar Flow in a Heated Capillary with a Distinct Interface 

Stable liquid velocity and meniscus location versus gravity acceleration (L = 2 x = 10 m, = 200 W/m ). Reprinted from Yarin et al. (2002) with permission 

Organic Electronics Materials, Processing, Devices and Applications 

TOF-derived hole mobilities of 2TNATA, MTDATA, NPB, and TPD at room temperature. The solid Hnes are best hne fits to the data points at regions at which they become linear. Note the hole mobilities of 2TNATA and MTDATA almost overlap. (From So, S.K. et al., J. Display Technol., 3,225,2007. With permission.) 

Materials Zero-Field Mobility, go (cmWs) PF Slope, p [(cm/V) 2]  

7 X 10 5 and 2.4 x 10 cm /Vs at linear and saturation regions, respectively. On the other hand, without a well-defined linear region, FE mobility for device B can only be extracted from the saturation region and is found to be 

There are significant deviations between the quantum and adiabatic predictions for the triplet soliton structures. The soliton width in the adiabatic calculation (ca. 10 bond lengths) is much shorter than the corresponding quantum calculation. 

Finally, we consider the optically allowed excitonic state. In the adi- 

In contrast, the exciton-polaron (l B. )) state is expected to be in the adiabatic limit, as its energy in the undimerized Pariser-Parr-Pople model is 1.6 eV in the long chain limit. This is confirmed by Fig. 10.7, which show the deviations between the quantum and adiabatic limits is only ca. 0.1 eV at 102 sites. 

We have seen in this section how quantum fluctuations can reconcile the predictions of 7r-electron models to the experimental observations on thin Aims. However, remembering that disorder is also an effective mechanism to pin excited states, it is possible that the parametrization of the 7r-electron models (derived with short oligomers) is simply not valid for long polymers. 

The creep data, measured as a ftinction of both time and temperature (T= —50. . . 80 °C), have been utilized to create creep master curves by adopting the TTS principle. Creep at other temperatures can be estimated by considering the shift factor (or) along the time scale (t) (cf. Eq. (13.11)). The modeling of creep behaviors is important from both fundamental and applications-driven perspectives. The Findley power law model has been proposed in order to evaluate the creep behavior of polymer blends and to predict the long-term deformation based on short-term experimental data. An empirical description for the creep compliance versus time is given by the Findley power law [32]  

F ie 13.16 (a) Fracture toughness and (b) energy of PA-6 and the PA-6/HNBR blend at different testing temperatures. 

The aim of this chapter was to develop the toughening of polymers via novel methods that allow the creation of both microblends and nanoblends. Latex is effectively a stable aqueous dispersion of fine rubber particles within the 

It is essential, however, that the toughened properties are optimized by incorporating various ratios of mbber content and concentrations. 

1 Characterize the Phenolic Acids in Soils of No-Till and Conventional-Till Systems and to Establish Correlations Between Easily Obtained Soil Characteristics and Phenolic Acids in Soils (Blum et al. (1991) Plenum Publishing Corporation, Excerpts Used with Permission of Springer Science and Business Media) 

Since phenolic acids released from wheat tissues/residues have been implicated in the inhibition of the emergence of broadleaf weed seedlings (Liebl and Worsham 1983 Shilling et al. 1985 Worsham 1989, 1990 Putnam et al. 1983 Blum et al. 1991, 1997, 2002 Lehman and Blum 1997 Staman et al. 2001), we utilized wheat stubble/soybean (no-till), wheat stubble tilled under/soybean (conventional-till), and fallow/soybean (conventional-till) systems for this study. Both wheat and soybean roots were present in the wheat plots. 

Phenolic acids in soils occur either in a free state in the soil solution, reversibly sorbed to soil particles, fixed (irreversibly sorbed) very tightly to soil particles (e.g., recalcitrant organic matter, and clays), and/or on and in living and dead plant tissues/residues ( free , reversibly sorbed, and fixed). Of general interest to plant-plant allelopathic interactions are the free and reversibly sorbed states frequently referred to as the available fraction. Of particular interest is the active fraction of available phenolic acids, the fraction of available phenolic acids that actually interact with seeds, roots and microbes. Unfortunately we presently do not have a means of quantifying the active fraction, thus the focus on the available fraction. 

Phenolic acids in soils range from simple compounds such as benzoic acid derivatives to complex polymers such as tannins (Figs. 3.4 and 3.5). There is also a large array of polymers that contain phenolic acid moieties (e.g., lignin, humic acids. 

3 Plant-Plant Allelopathic Interaction. Phase II Field/Laboratory Experiments 

Financial support from the Operational Program Research and Development for Innovations - European Regional Development Fund (grants CZ.1.05/3.1.00/14.0302 and CZ.1.05/2.1.00/03.0058) is gratefully acknowledged. 

Lapcik, K. Kubena, A. Galatik and V. Kello, General Physiology and Biophysics, 1990, 9, 419. 

Lapcikova, International Journal of Polymer Analysis and Characterization, 2010,15, 486. 

Gajdosikova, B. Lapcikova and L. Lapcik, Physical Chemistry An Indian Journal, 2011, 6,146. 

Khoo and M. Naderi, International Journal of Pharmaceutics, 2012, 422, 238. 

Data origin Herfort, 2000 Riigner et al., 1997 Grathwohl and Kleineidam, 1995. = intra-particle porosity. 

Eight aquifer realisations with 50 m width and 800 m length were used for the simulation of 

For transport distances of 50 m and 100 m, the SMART model leads to higher retardations of acenaphthene than the MT3D-IPD model. This is due to the spatial distribution of the different facies types, which is considered in MT3D-IPD but not in 

With increasing transport distance and consequently decreasing deviations between the facies proportions of both model approaches, the differences in the simulated mass fluxes decrease. Because of a presently very high computation time needed for MT3D-1PD, only 30 years of transport were calculated. 

These findings show that the one-dimensional streamtube model SMART is able to appropriately represent the mean transport behaviour for travel distances larger than 100 m, which corresponds to approximately two to four correlation lengths at the investigated site. Single realisations caimot be simulated satisfactorily using the streamtube approach. 

The domination of both spin-lattice relaxation times for CH and CH2 carbons in PP by methyl reorientation is clearly disappointing, since the potential for information on backbone motion due to the high resolution of the CPMAS experiments is not realized. The implication is that it may not be possible to observe backbone motion in crystalline materials having rapidly reorienting side groups without resorting to deuterium substitution of these side groups. 

The results for PMMA tend to cluster over the temperature range studied, except for the a-methyl carbon. The rapid relaxation for this carbon in the temperature range from 20°C to -70° C is consistent with the proton Tj minimum at about -23 °C assigned to a-methyl rotation at MHz frequencies ( )  

The Tj data for PMMA are summarized in Table 2. As in the case of PP, the a-CH3 undergoes motional broadening and disappears from the spectrum near the minimum in Tj. In PMMA, severe broadening occurs in the temperature range between 140K and 200K. At lower temperatures, the 

TABLE 2. data for poly(methyl methacrylate) (PMMA). 

These initial results on the temperature dependence of spin-lattice relaxation times indicate the importance of VT-MAS experiments in the interpretation of relaxation pathways and suggests such experiments will help sort out the various motional processes. 

Levels of radioactive contamination in French honeys between 1986 and 1989 

Collection sampling Date of analysis Dpt Type of honey Cs Cs 

The concentrations listed in Table 9.1 have to be interpreted with care. Most of the honeys analyzed by the CRIIRAD after the Chernobyl accident were spontaneously provided by beekeepers or individuals who wanted to have information on the level of contamination of their honey. Consequently, no standardized protocol was used to collect the honey samples. However, there is no doubt that all the samples have been harvested after the Chernobyl accident even if it is necessary, for interpreting the data, to account for the date of the analyses, especially for Cs which presents a half-life of 2.06 years. In addition, the geographical origin and floral source of each honey sample are not in doubt. Consequently, we assert that interesting and useful (eco)toxicological information can be extracted from an analysis of Table 9.1. 

the concentrations of Cs and Cs found in the different samples clearly reveal that the French honeys have been contaminated by radionuclides after the Chernobyl accident. As indicated previously, the concentrations of Cs provide a good indication that the source of radioactive contamination resulted from the Chernobyl accident. Cs could have resulted from the Chernobyl accident or from nuclear weapon tests 

Comparison of the levels of radioactive contamination found in the honeys produced from the different species of trees also provides interesting information. Thus fir honey seems to highly concentrate radionuclides. The Cs and Cs concentrations in chestnut honeys are also generally high. Conversely, acacia honey appears as a weak indicator of radioactive pollution. Our results confirm those found by Tonelli and co-workers [8], who report that the mean concentrations of Cs found in Italian chestnut honey and acacia honey in May-June 1986 were 70.2 58.7Bq/kg (22.2 to 180) and 27.3 19.6Bq/kg (5.1 to 65.5), respectively. 

A series of simulations was performed for the laboratory-scale column, and a very good agreement between simulated and experimental data was obtained (see 

An important reason for the simulation study of the ethyl acetate process is that experimental investigations at the laboratory scale reveal an extremely low conversion under certain operating conditions [110]. 

In Fig. 10.16, product purity and conversion are depicted vs. heat duty varied over a wide range. The influence of different catalytic column internals is clearly seen. Here, the molar feed ratio of acetic acid and ethanol is 1.02, the reflux ratio is 4.41, and the total feed rate is 1.4kg/h. In this example, no liquid-liquid phase separation is considered. 

The process behavior is very complex, regardless of the applied internals, and the investigated heat duty region can be subdivided into three parts. At low heat duties, ethanol is mainly accumulated in the catalytic section of the column, and, as expected, conversion increases with increasing reboiler heat duty, while the 

With respect to the performance of the two internals, differences in maximum conversion and maximum product purity are attributed to different catalyst contents (significantly higher in MULTIPAK-2, see Table 10.3). In some regions, however, these differences decrease or fade out. Generally, at lower feed rates, the influence of the catalyst is less significant. 

The resulting spectra are shown in Figmes 7.3 (isopropyl methyl ketone) and 7.4 (progesterone) in the region 3700-3100 cm where the sharp OH band of free 4-fluorophenol appears at 3614 cm and the broad OH band of hydrogen-bonded 4-fluorophenol at lower wavenumbers. The characteristic shape of the band of the t-PtCOMe complex is attributed to the presence of two-component bands, corresponding to two stereoisomeric complexes 

The absorbance A of the band at 3614 cm (absorbance at maximum minus absorbance of baseline at 3800 cm ) yields the equilibrium concentration Ca of free 4-lluorophenol from Beer s law  

The concentrations of complex, Cc, and base (ketone), Cb, at equilibrium are deduced from the initial concentrations, C and C°, as follows  

Acid 4-fluorophenol Base isopropyl methyl ketone Solvent carbon tetrachloride Molar mass 112.1 g mol Molar mass 86.14 g moh Molar mass 153.82 g moh  

The calculations are easily performed in a spreadsheet as illustrated in Table 7.3 for isopropyl methyl ketone and Table 7.4 for progesterone. The concentrations C° and depend on the temperature at which the solutions were prepared. Consequently, they must be corrected for density changes. 

From these simulations based on a two-compartment model with both plasma and tissue elimination, a Vss determined by utilizing noncompartmentai methods will have a value less than the true Vss. These simulations also show that the shape of the plasma concentration-time curve and the relative magnitudes of the plasma and tissue elimination rate constants do not correlate with the error. However, this error does tend to be greater for hypothetical drugs that are more extensively eliminated by tissue routes. 

1 Wagner, J.G. 1976. Linear pharmacokinetic equations allowing direct calculation of many needed pharmacokinetic parameters from the coefficients and exponents of polyexponential equations which have been fitted to the data. 

2 Benet, L.Z., and R.L. Galeazzi. 1979. Noncompartmentai determination of the steady-state volume of distribution. 

Pressure, equivalence ratio, inlet temperature, velocity, Reynolds number and nitrogen dilution. Cases with 77% vol. N2 pertain to CaHg/air mixtures 

Prior to investigating the oxygen reduction reaction itself, the morphology and composition of the catalyst surface must be better understood under realistic conditions. In electrochemical cells, the electrolyte surrounding the electrodes is mainly water. Under certain potential conditions, water might dissociate and lead to oxygen or OH adsorption. At higher electrode potentials, water may even cause a surface- or bulk-oxide to be formed. We first 

For the calculation of the type of diffusion from FT -IR imaging data, Snively and Koenig [3, 4] used the logarithmic form of Equation 8.6, which allows to determine the diffusion exponent a from the slope of a plot of logd (d measured in micrometers) versus logt if measured in seconds)  

In order to extract more information about the significant difference of diffusion rate below (25 °C) and above (50 °C) the glass transition temperature of PAl 1 and notwithstanding the different diffusion types, the diffusion coefficients were calculated based on Fickian diffusion according to the procedure of Rafferty and Koenig [12], also applied for imaging measurements. In a Fickian system, the position d of the penetrant front versus time can be described by the equation  

After combination of Equation 8.8 with Equation 8.10, the following relation is 

the diffusion coefficient Z) can be calculated from the proportionality constant k by 

NIR Imaging Spectroscopy for Quality Control of Pharmaceutical Drug Formulations 

The experimental results of the present thesis wiU be presented and discussed in the following chapter. The main focus will be upon the detection and characterization of the novel lyotropic SmC analog phase, even though a variety of other phases occurs in the investigated solvent/surfactant mixtures. Furthermore, the obtained results will be discussed in detail in the course of this chapter. 

1 THE DEPENDENCE OE DIELECTRIC CONSTANT OE POLYIMIDES ON CONEORMATIONAL RIGIDITY AND TREE VOLUME 

FI G U RE 3.6 The dependence of glass transition temperature (on Kuhn segment for the first series of polyimides. 

FIGURE 3.8 The dependence of free volume on characteristic ratio C, for the first 

It confirms that with increasing rigidity of polymer matrix, the free volume decreases. 

In this section we present the results from our QM/MM and FEP calculations. First, we present the path obtained by using the modified NEB method from Section 3.2.3 (path A) to test it s applicability. Subsequently, we proceed to the description and analysis of the energetics and structures obtained from the comparison of the four different paths. 

Initially, we have applied the modified NEB method to the calculation of both steps of the 40T catalyzed reaction. The free energy profiles and relative free energies obtained with this method were compared to our previously determined profiles [33], As we had previously shown, the calculated MEPs for Ref. [33] determined with the reaction coordinate driving method, and the MEPs for Ref. [25] calculated with the parallel path optimizer method, agree in the overall shape and relative potential energies. This provides a good starting point for our comparison. 

The converged MEPs from the combined procedure were employed as a template for our modified NEB calculations [27], The calculated MEPs for both steps of the reaction were determined with seven images for each path. In order to carry out the FEP calculation, following the procedure of Section 3.2.3, two images were added between each pair of converged images on the path. This produced overall paths with 

19 images for each step of the reaction. The new images were optimized to the MEP with the iterative modified NEB method maintaining the original optimized images fixed. 

For both reaction path calculations, it only took two modified NEB cycles to optimize the new images to the MEP. The reason for this very fast convergence is that the initial approximation for the extra images on the path is not too far from the MEP. 

The total interaction energy parameter xtot the composition dependent component Xcomp and the sequence distribution dependent component Xdist were obtained by incorporating the simulated interaction parameters into Eqs. (3)-(5). The monomer fractions (fa and/],) and diad fraction (fab) were determined by varying 0 and 6 in Eqs. (8) and (9). An increase of AA content in SAA produces more AA-EO interactions which is favorable for miscibility and thus leads to 

Fig-3- Total interaction energy parameter as a function of temperature for 0 = 0.5 [22] 

The temperature dependence of the total interaction parameter shows that there exists an optimum condition for the composition at a given temperature (Fig. 3). Binary blends of PEO/PS and PEO/PAA are immiscible and miscible, respectively, at room temperature. The shape of curves implies that the homopol-ymer/homopolymer blends will exhibit UCST behaviors. A drastic effect of the sequence distribution on the miscibility can be found in Fig. 4. As the AA content in SAA increases from 5 mol% (Fig. 4a) to 7 mol% (Fig. 4b) to 10mol% (Fig. 4c), the blend becomes more miscible. The blend with random copolymers becomes miscible at a composition between 5 and 7 mol%, which agrees well with the experimental results [15]. At 7 mol%, the blend with block copolymers shows positive x while the blend with random copolymers has negative y. This is very interesting because the miscibility could be controlled only by the change of copolymer sequence distributions. 

Since v p is defined as the specific volume at close-packed state and p is equal to e /v, i.e., the cohesive energy density at close-packed state [17], the specific volume at 0 K corresponds to vsp, and the cohesive energy density at 0 K to p. The T is obtained by inserting the values ofp, v, and simulated (T, vsp) data at room temperature into the lattice fluid theory. The absolute values of simulated equation-of-state parameters may not be the same as the experimental ones as shown in Table 1, because the procedures obtaining the parameters are differ- 

The theoretical treatment accounting for nonrandom mixing which may be induced by the specific interactions was first carried out by Guggenheim [38]. Sanchez and Balazs [39] have generalized the lattice fluid model by introducing the idea of specific interaction in an incompressible binary blend into the origi- 

There are few possible strategies of library compression. Each of them has its own advantages and drawbacks. The most efficient method of data set compression, i.e. Principal Component Analysis (PCA), leads to use of global features. As demonstrated in [15] global features such as PCs (or Fourier coefficients) are not best suited for a calibration or classification purposes. Often, quite small, well-localized differences between objects determine the very possibility of their proper classification. For this reason wavelet transforms seem to be promising tools for compression of data sets which are meant to be further processed. However, even if we limit ourselves only to wavelet transforms, still the problem of an approach optimally selected for a particular purpose remains. There is no single method, which fulfills all requirements associated with a spectral library s compression at once. Here we present comparison of different methods in a systematic way. The approaches A1-A4 above were applied to library compression using 21 filters (9 filters from the Daubechies family, 5 Coiflets and 7 Symmlets, denoted, respectively as filters Nos. 2-10, 11-15 and 16-22). 

In the sample abbreviation PUC20-a-E4 or PUC10-r-E4, U represents block PU a, alternating r, random C20 and E4, PCL-diol (M =2000), and PEG (M =400), respectively. The structures of PUCL-a/f-PEG and PUCL-ran-PEG were confirmed 

Sample ITpEG %20 (°) CHzh (°) Dispersive component (A- ) Polar component (/ /) Surface energy (A = r/ + AP) 

This phenomenon was also observed in the random block PUs. The lower contact angle in the case of PU-a/i indicated a more hydrophilic surface and higher surface energy than the random series of PUs (Table 21.2). A possible mechanism may be that alternating structures enhance phase separation and allow more PEG to be located on the surface [21,34], 

4 Preparation and characterizations of poiyurethane nerve repair scaffoids 

The qtot values for the hydrolysis of acetic anhydride at three different temperatures (25, 40 and 55°C) are shown as functions of time in Fig. 8.4. The qtot curve at 25°C shows a significant peak at the beginning of the reaction this corresponds to the heat of mixing during the dosing phase. 

By means of backward extrapolation towards time zero, we were able to separate the heat of mixing at the beginning of the experiment from the heat of reaction, as shown in Fig. 8.5a. In this way, and using Equation 8.18, results at 25°C of ArH = —61 2 kj mol-1 and Qmix = —6 kj mol-1 were obtained. At the same time, the pseudo-first-order rate constant, k, was determined to be 2.8 0.1 x 10-3 s-1. The measurements of the enthalpies and the rate constant were repeated at 40 and 55°C. The activation energy was then determined 

As can be seen from Fig. 8.5b, the concentrations of acetic anhydride determined from the IR absorbance data (CAcOAc) and the corresponding concentrations determined from calorimetric measurements excluding the heat of mixing (CAc0Ac) are in good agreement. 

When the measured heat-flow rate (qtot) curve at 25°C is compared with the results obtained from the IR signal (see Fig. 8.5), it again becomes clear that the initial peak of the qtot curve, which is not visible in the IR signal, is not related to the chemical reaction but to the mixing. In this simple case, we have an excellent example of how the simultaneous 

3 Example 2 sequential epoxidation of 2,5-di-tert-butyl-1,4-benzoquinone 

After 1 h anneaUng at each temperature, we raised the sample temperature at a rate of 30 C/min and monitored the DPLS intensity to see the melting of the oriented structure. In Fig. 5.4, the DPLS intensity along the streak-like scattering (the normal intensity) is shown as a function of temperature. 

The analysis mentioned above predicts that the long anisotropic oriented structure has a several tens pm in width. Such large anisotropic oriented structures can be observed using polarized optical microscope (POM). Then, we tried to see such structure in POM observations. Some examples of the POM pictures at 230 C are shown in Fig. 5.7 after enhancement of the contrast. At 6s after a pulse shear we observed a very large cylinder-like structure with about 60 pm diameter, but the radius fluctuated along the cylinder 

Finally the relation between the anisotropic structure and the shish structure is discussed. In the transmitted electron microscope (TEM) measurements, shish structures with diameter of about several nm have been reported in some polymers [16], It is clear that such a shish structure is different from the anisotropic oriented structure observed here because the spatial scale is very much different. Judging from the size of the anisotropic oriented structure, it must be a bundle of shish-kebab structures at least at the final stage of crystallization. Why is the 4,m scale structure formed in the initial stage of crystallization under shear flow One speculative answer is that tm scale phase separation occurs in the initial stage of crystallization between the oriented and unoriented regions, and then crystallization of stretched polymer chains occurs in the oriented domain after aggregation of the stretched chains. 

This is a possible scenario but too bold at the moment. We need more data to conclude the formation mechanism of the shish-kebab structure. 

Structure Formation and Glass Transition in Oriented Poly(Ethylene Terephthalate) 

Following are several commercially available fluoromonomers (1-4) that contain functional groups and have been utilized to make polymeric membranes for ion separations6 9 or as catalysts for aromatic alkylation and acylation reactions.1011 They are also convenient starting precursors, allowing for further functionalization reactions. 

Hydroxy-containing fluorovinyl ether monomers (5,6) were prepared in excellent yields (80-90%) in a single step from the corresponding esters (1,3)12 14 with sodium borohydride in absolute ethanol. Protection of the sensitive vinyl ether groups was not required during the reduction. In contrast, the use of a more powerful reducing agent, such as lithium aluminum hydride, resulted in the reduction of the double bond  

During the process of preparing these molecules, we observed that compounds 5 and 6, formed oligomers when mixed with a strong base (e.g., potassium /-butoxide) in polar aprotic solvent. Detailed studies under controlled 

The polymerization occurs by ionic addition of OH groups to trifluorovinyl ethers although additions of nucleophiles to fluorinated olefins are well known, few examples of additions to trifluorovinyl ethers have been reported15 and no polymerizations by this method have been described.  

This polymerization16 proceeds quickly at ambient temperatures to give an oligomeric material (7) with Mw of 4000 to 6000 (Table 4.1). Compound 6 was also homopolymerized under similar conditions to afford an oligomer (8) with Mw 5000.+ These new oligomers were characterized by H- and 19F-NMR spectroscopy as well as elemental analysis. 

In all our spreading experiments, the drops remain spherical over the duration of both the first and the second stages of the spreading process. This was cross checked by reconstructing of the drop profiles at different time instants of spreading, fitting those profiles by a spherical cap  

The edge of the wetted region inside the porous layers was always circular. Drops remained in the center of this circle over the entire duration of the spreading process. No deviations from cylindrical symmetry or instabilities were detected. 

The spherical form of the spreading drop allows the measurement of the evolution of the dynamic contact angle of the drop. In all cases, the dynamic contact angle decreases very fast over the first stage of spreading until a constant value is reached, which is referred to as 6. The dynamic contact angle 6y, remains constant over the main part of the second stage. 

FIGURE 4.10 Dynamic contact angle on the dimensionless time. Solid line according to Equation 4.79. 

The slip boundary condition is used in the following text for the sake of simplicity. The slippage coefQcient is taken according to the Section 4.1. The similar results can be deduced using Brinkman s equations for the description of the liquid flow inside porous layers. 

In the following sub-sections, MOO results for simple, moderate and complex retrofitting of HEN in the case study are presented and discussed. The objectives used in MOO are cost of retrofit and utility cost, and the approach temperature on each heat exchanger in HEN 

Tcible 7.1 Stream and cost data for the HEN of a crude distillation unit. 

Stream Supply temperature, T (°C) Target temperature, (°C) ECp (kW/°C) hfkW/m K) 

Note capital cost (US ) = 54572 + 622.6 A for each new exchanger ot A irfi capital cost (US ) = 622.6 A/f for additional area of AA in an existing exchanger and energy cost of flue gas and cooling water is US 140/kW.year and US 10/kW.year, respectively. 

FIGURE 3.3 Graph of linear correlation coefficient r versus /J2 f°r various Pi in (a) WEG, (b) FAN, and (c) PAR. Curves are predictions points are simulation averages. 

FIGURE 3.7 Graphs of p versus a. Curves are Roach equation, Equation 3.2. Symbols are simulation averages for various r s, withp equalling average numbers of circle clusters in (a), (c) and (e), and average numbers of maxima in (b), (d), and (f). 

The agreement provides the answer to the question posed earlier in the chapter a measure of practical peak capacity, as assessed by statistical-overlap theory, is nv 

TABLE 3.1 Values of fU for Different r s in WEG Calculated from Equation 3.B4 

The author anticipates that many readers will find the results reported here to be commonplace. If so, then why do we so often report the individual peak capacities of the two dimensions and their product as the 2D peak capacity One answer—the conservative one—is that the latter is indeed the maximum number of peaks that can be separated, in agreement with the definition. A more realistic answer is that it is easy to do and appears more impressive than it really is—especially to those who fund our work. In fact, as a practical metric it is often nonsense. Because orthogonality is so difficult to achieve, especially in 2DLC, the peak capacity is a measure of only instrumental potential, not of separation potential, and consideration of 

Such a hindered mobility would prevent Zr02 nanoparticles from self-aggregating in the state of sol and allow for migration from the core to the surface of condensing (shrinking) silica at high temperatures. 

Surface photovoltage spectroscopy (SPS) in Fig. 6.5 was used to determine the surface acidity of JML-1 by measuring transition of electrons between the interface and the surface. The JML-I40 calcined at 550°C exhibited two peaks at 596 nm and 677 nm, whereas the sample without calcination had only one peak at 330 nm. The peak at 330 nm is assigned to the band-band electron transition and those at 596 nm and 677 nm are attributed to the surface-related transitions. The observation of these surface-related transitions indicates the presence of positive charges on the surface of the calcined sample, suggesting that the acidity of JML-1 catalyst is resulted from a large amount of SZ acidic sites on the silica surface. 

The pyridine adsorption/desorption infrared spectra (Fig. 6.6) of JML-I40 at various temperatures showed that, as the desorption temperature was increased, the intensity of the peak at 1449 cm (Lewis acidic site) was almost unchanged, whereas that at 1545 cm (Bronsted acidic site) decreased significantly. However, both of these bands still co-existed at 450°C, and the intensity was about 50 to 60% of that at room temperature. These results suggest that both Lewis acid and Bronsted acid coexist in JML-1, and that the Lewis acidic sites are dominant. 

TABLE 6.1. The 1-butene conversion and product distribution after 1 h of alkylation reaction of isobutane on as-prepared JML-I50 and zeobte Beta catalysts. 

The 1-butene conversion and product distribution obtained at 25°C after 1 h of alkylation reaction of isobutane on JML-I50 and Beta catalysts are summarized in Table 6.1. The conversion (97%) with JML-I50 catalyst is higher than that (86%) with zeolite Beta. The primary products with the above catalysts are Cs compounds (59.9% with JML-I50 and 62% with Beta). The Cg products mainly consist of trimethylpentanes (TMPs), 58.7% for JML-I50 and 73% for zeolite Beta. The TMP/DMH (dimethylhexane) ratios are 13.5 for JLM-I50 and 4.1 for Beta, demonstrating that the selectivity of JML-I50 is higher than that of zeolite Beta. The yields of alkylate are 6.6 mL and 5.2 mL for JML-I50 and Beta zeolite, respectively. The weights of alkylate produced per weight of butene fed to the reactor are 1.13 and 0.95 for JML-I50 and zeolite Beta, respectively. 

The optimal functioning conditions for these preliminary prototypes correspond to an HV value of 1.8 kV and peptide solutions at 5-10 pM which is still far away from the targeted conditions for nanoelectrospray applications (lkV, lpM). This difference between usual nanospray conditions and the functioning regime of these first nib tips was thought to be due to their dimensions. The latter are rather large, 20 pm, comparable to usual nanoESI tips ( 10pm). Indeed it is well known that the sensitivity and the analysis quality in ESI-MS are directly linked to the dimensions of the tip 1 the smaller the outlet orifice of the tip, the smaller the droplets, the better the analysis. The 

Nonetheless, despite their relatively large dimensions, these first prototypes enabled us to validate this idea of a nib-shaped microfabricated nanoESI tip. Improving the design and the dimensions of the device should help us to enhance the functioning of such nib-shaped nanoESI sources. 

To make matters even worse, the vacuum ovens used before installing the minioven were falsely calibrated and had a temperature offset of 10 and 15 C. Combined, these circumstances made initial experiments poorly reproducible. Nonetheless, almost five dozen of the synthesized diblock copolymers were identified to form double-gyroids. They are listed in Table4.3. The complete list of all studied copolymers together with their theoretical PLA volume fraction and the adopted 

The uniformity of the distribution of primary particles in the slip is directly related to its stability and therefore requires strong uniform repulsion between particles. 

In the experimental procedure described above, the pH = 10.0 slip is closest to the ideal situation. It has the strongest repulsion forces, which gives the particles the necessary freedom of movement on arrival at the growing cast, because they are repelled by those particles already forming it, and its lower solid content (density) gives the particles more time to search for the best fitting positions before they are trapped by the subsequently arriving particles. 

The uniformity of the green compact produced by pressing could certainly be Improved by the use of binders, a better controlled granulation process and isostatic pressing. However, even then it would be very difficult to 2K hieve a degree of uniformity similar to that achieved by the slip cast samples. 

The observed behaviour of the slip cast sample with pH = 9.2, where densification temporarily ceases, could not yet be properly examined, but very similar results were obtained for samples made with a similar powder 

Forming Time min Bulk density Qcm Spacing pm Pore density cm  

In Eig. 14.2, the results of the electron beam experiments performed at ambient-pressure and high-pressure CO2 conditions are presented. At ambient pressure, Eig. 14.2 a clearly shows the additional peak of the newly formed polymer of Mw 79800 Da produced by the radicals in the aqueous phase induced by the 

It is expected that in the presence of high-pressure CO2 a change in monomer concentration will be reflected in a shift of the molecular weight of the additional peak. However, experiments at SCCO2 conditions (Fig. 14.2 b) do not 

This pie chart represents the global probability distribution of the AP for the particular transformation, and has been used in the M M P analysis literature, in order to provide insights on the data, and to allow predictions for future application of the said transformation [17]. 

In the present case, the number of categories is three, corresponding to the three bins (favorable, unfavorable, and neutral). In order to reduce computation time, for those cases where the number of samples was large (here larger than 63), the multinomial test was approximated by a distribution. 

Low p-values mean that the local and the global distributions differ in a statistically significant way. This fact, in turn, demonstrates that the presence of a certain feature in the contexts (as defined by the descriptor) leads to effects that could not have been predicting using traditional MMP analysis, based on the global AP distribution. 

After the generation of the matched molecular pairs for each end point, according to the three criteria mentioned earlier (see Section 6.4), the matched molecular pairs were stored in a database, along with their corresponding context, transformation, and AP value. 

At this point, it would be useful to list the three themes this section will focus on  

After rigorous code evaluation, parametric simulations are then performed to look at the coupled transport and reaction phenomena in SOFCs. The typical simulation conditions from the literature are adopted and summarized in Table 6.2. 

The potential energy surface of hydrogen absfracfions during the reaction of n-bromopropane with OH radicals and Cl atoms is explored in detail. 1-Bromopro-pane contains three different reactive sites from where hydrogen atoms can be abstracted a, /3, and y carbon atoms. The a carbon (primary) atom is defined as the carbon to which the substituent, in this case the bromine atom, is attached. The adjacent carbon atom is called the /3-carbon. The three resulting reaction channels proceed as follows, where X = OH/Cl, 

The results will be discussed and analyzed in terms of these three reaction branches. 

TABLE 11.1 Enthalpies of isomerization (gauche propane—trans isomer 

In this study, we explored the stability of the n-bromopropane trans and gauche isomers by calculating the isomerization enthalpy at the levels of theory of interest. The results are summarized in Table 11.1. The values vary from —0.12 to 

47 kcal mol . Only the MP2/6-31G(d) calculation predict that the gauche isomer is the most stable. The MP2 determination (0.47 kcalmoH ) seems overestimated. Only high-level quantum calculations made predictions in accordance with experimental findings. 

attention will concentrate on the polyurethane curing reaction itself that is, the polyaddition of isocyanate and hydroxyl groups. Degree of cure and isocyanate conversion rates (as deduced from FTIR) will be discussed for the bulk and compared with thin films on Au, Al, and Cu (Section 6.3.1). Secondly, the morphology of cured films (OM, SFM) will be treated in Section 6.3.2. 

discussion will focus in more detail on the chemical structure (FTIR) of thin films on the different metals as compared with the bulk. In this way, substrate-specific effects on the interphase can be depicted for RT-cured and post-cured samples (Section 6.3.3). 

The hybrid membranes are designated as follows e.g. AD60 1500 42 indicates a membrane containing Hyflon AD 60 and 1500nm silicalite-1 crystals, in which the mass of the zeolite is 42% of the total AF24 dC5 40 indicates instead a membrane containing Teflon AF 2400 and MFl dC5 aystals, in which the mass of the zeolite is 40% of the 

The data regarding Teflon AF1600 mixed matrix membranes therefore seem to indicate that, when the zeolite particles are small, the gas flow runs mainly around them, whereas with larger particle sizes the overall resistance increases, and the gas molecules have a higher probability to cross the membrane surface and pass through the zeolites. For this reasons some membranes have been prepared with silicalite-1 crystals of about 1.5 pm and with dC5 MFL 

The best results of the AD60 1500 42 membrane is in the difficult N2/CH4 separation 

Defect-free membranes comprising zeolites and amorphous glassy perfluoropolymers can be prepared by modifying the surface of the filler. The pure gas permeation experiments of a series of Teflon AF 1600 membranes with various amounts of 80 and 350nm silicalite-1 crystals cannot be interpreted on the basis of the Maxwell model, but are compatible with a model in which a barrier to transport exists on the zeolite surface and a lower density polymer layer surrounds the crystals. With a small zeolite size (80nm) the low density layers around the crystals may coalesce and form percolation paths of lesser resistance and less selectivity. Silicalite-1 crystals improve the CO2/CH4 selectivity of Hyflon AD60X, and drive the N2/CH4 selectivity beyond the Robeson s upper bound. It also turns out that the presence of silicaUte-l crystals, like fumed silica, promote the inversion of the methane/butane selectivity of Teflon AF2400 in mixed gas experiments. 

In the past we have presented both theoretical and experimental results demonstrating that GLRS can provide information about the concentration and average size of particles of nanometer dimensions distributed in liquid phase media 

Principal components analysis (PGA), a multivariate statistical technique, was used for data reduction and pattern recognition [8]. PGA represents the variation present in many variables using a small number of principal components (PCs). PCA functions by finding a new set of axes, which more efficiently describe the variance in the data. Samples are no longer described by their intensities in 

Newton, R. G. Scattering Theory of Waves and Particles, McGraw-Hill, New York, 1966. 

Seasholtz, M. B., Chemometrics A Practical Guide, 

1 Elongation studies on cis-AI modules, a SDS-PAGE gel of module X-TE labelled with 0 N-acteylcysteamine substrate and subsequent radio image of module X-TE labelling. KS inhibitor, cerulenin, clearly prevents acylation, b Radio-TLC for in vitro elongation assay conducted in the presence of NADPH. c Radio-TLC of in vitro elongation assay in the absence of NADPH. Adapted from [5] 

The Hg-release curves of all samples are shown in Fig. 4.2A. In most samples, all of the Hg is released between 150° and 420°C. All curves show two different extinction-ranges and different ranges of the main release of Hg. The samples I 74 and I 84.2 were chosen as examples for a general description of the two types of Hg-release curves, which were found for all samples. These samples are depicted separately in Fig. 4.2B. 

Hg-release from sample I 84.2 starts at about 150°C with a maximum at 250°C for the first peak and at 320°C for the second peak. Most of the Hg is released during the first peak. Mercury-release from 1 74 starts at about 165°C with a maximum at 220°C for the first peak and at 330°C for the second peak. In this case, most of the 

Hg is released during the second peak. Due to an overlapping of the peaks, the start temperature of the second peak cannot be exactly determined. The presentation of all curves (Fig. 4.2A) shows that the majority of the samples releases most of the Hg during the first peak, in the temperature range between 130° and about 280°C. Only samples 1 74 and 1 131 show a major release within the second peak, in the range between 280° and about 400°C. In all cases, all Hg was vaporized below 420°C. 

Mercury phases, determined by TCP, give only information about the relative (thermal) bonding strength of Hg in soils. In order to get more information about 

The comparison of the samples I 73.1 and I 84.2 with their extracted humic acids (Fig. 4.3) shows that the Hg-release curves of the humic acids are very similar to the first peak of their original samples. In contrast, the thermal release characteristics of natural crystalline cinnabar correspond to the second peak of sample I 74 (Fig. 4.4). The Hg-release curve of the incubated clay mineral standard (Fig. 4.4) displays a very wide irregular release curve in the temperature range from 30° to about 610°C. The curve rises up to a first maximum at about 110°C and continues with some changes to the maximum extinction at about 240°C. 

The species CH2(OH)2 and MeCH(0H)2 have been studied by a number of authors and methods, and the results call for special comment. 

1 No temperature is specified by Harold, but later work from the same laboratory (Gauditz, 1941) is stated to be at 18° C. 

Substance Method °C obs calc kcal mole Reference 

II Calculated from measurements at 20° C in dioxan containing 12-5% and 25% water. Constants converted to pure water by multiplying by mole fraction of water, and to 25° with AH=6 kcal mole . 

For the equilibrium between acetaldehyde and MeCH(OH)2 several methods agree in giving at 25° C. The value 1-08 given by Gruen 

Based on the sub-models described above, we present two numerical examples (1) wetting of droplets on a rough surface, and (2) adhesion of contaminant particles to a droplet surface. Quasi-static conditions are considered in both examples. We distinguish the parameters for the substrate surface in the first example (6, y, V, p) from those for the 

Most of the calculations presented use what we designate as the small model, (p-H)(p-edt)[Fe(CO)2(PH3)]2 +, where the PMe3 ligand has been replaced by the simple phosphine, PH3. In order to test the 

Comparison of the Small And Full Models Computed Bond Energies0 

The iron atoms of the reactant (p-H)(p-S(CH2) S)[Fe(CO)2 (PMe3)]2 + are both electronically and coordinatively saturated. Therefore, even a minimal mechanism must call for the first step to be 

and 4 are generated by photo-ejection of either CO or a phosphine ligand via paths a, b, and c. In path d, irradiation initiates the shift of the hydride from fully bridging between the two irons to terminal on one of the iron atoms. The final path calls for photolysis to hetero-lytically cleave the Fe-S bond in order to convert the face-bridged bioctahedral structure of the reactant into the edge-bridged complex indicated in Fig. 3. 

The difficulty in optimizing a structure analogous to 5 did not extend to the rf-H2 adduct, 10. In fact, a transition state has been found that directly connects species 1 and 10 of Fig. 3. As shown in 

Analysis of dynamic trajectories revealed the mechanism of the molecular decomposition for selected molecules RDX, P-HMX, DADNE and NQ. The time dependence of the kinetic energy for these molecules is in the Fig. 3-7. The course of dynamic trajectories showed the similar character of the decomposition process for molecules of the I.group i.e. RDX, and P-HMX. Molecules of the Il.group - DADNE and NQ also exhibit similar features during decomposition process, however the character of the dynamic trajectories and 

The xylose/glucose ratio of the fibres was used to monitor the course of extraction. The fibre residue was weighed after each step and analysed for solid contents. This made it possible to calculate how much material was solubilised in each extraction medium. Table 2 shows the mass balance and the xylose to glucose ratio for selected samples. 

The weight given for the filtrates is calculated on the basis of solid s weight difference before and after the extraction step. 

The results correspond well to previously performed alkali extraction of aspen. The final lignin content of the bleached and spray dried product was 4.8% (Klason + acid soluble lignin), analysed according to a method described elsewhere . 

Carbohydrate analysis using enzymatic hydrolysis and subsequent capillary zone electrophoresis (ENZ/CZE) revealed the number of 4-0-methylglucuronic acid units to be approximately one unit per nineD-xylose residues (Table 4). No glucuronic acid units were detected. The carbohydrate composition of the polysaccharide isolated here from aspen wood is quite similar to that previously reported for typical hardwood xylans . SEC analysis indicated the molecular weight (Mw) to be 15000 g/mol. 

The xylan obtained was studied by NMR spectroscopy. One major and two minor signals were observed in the anomeric proton region between 4.4 and 5.5 ppm in the H NMR spectrum (Fig. 3). The chemical shifts and three-bond coupling constants in the H NMR spectrum indicate that the major structural element in the xylan was a P-(l- 4)-D-xylopyranosyl residue and that a 4-0-methylglucuronic acid side-group and a disubstituted xylopyranosyl residue were minor structural elements. The spectrum resembles the spectrum for alkali-extracted 4-0-methylglucuronoxylan from aspen described earlier. It can thus be concluded that the isolated 

In previous studies on benzoylformate decarboxylase (BFD) from Pseudomonas putida, the enzyme was expressed using the pKK233-3 vector system and E. coli SG13009 as the expression host. Here, expression was controlled by two plasmids. 

As discussed in Sec. 2 above, Conwell et aL [25] have studied the electronic spectrum in the case of an external potential due to dopant ions and charged defects on surrounding chains added to the 

The sound velocity of pure methanol (MeOH) was measured along a 250°C isotherm up to 3.9 GPa. After each data point was taken the sample was cooled and the velocity was again measured and compared to previous measurements of imcooked MeOH [63]. No appreciable velocity difference between data sets was observed. The measured soimd speeds for MeOH are given in Table I. 

Heat was again applied, and the formation of tendrils (possibly rhenium oxide) began at 331°C. These tendrils retreated at 325 C. Upon further cooling brown platelets re-appeared at 316°. 

We have not verified if product molar volume equivalents between experiment and computation match. We can also conduct Raman and FTIR studies on these materials as the fluids freeze. 

Good agreement is seen, with an average error of 6%. 

In the present chapter we have reviewed a numerically efficient and accurate equation of library state for high pressure fluids and solids. Thermodynamic cycle theories allow us to apply this model profitably to the reactions of energetic materials. The equation of state is based on HMSA integral equation theory, with a correction based on extensive Monte Carlo simulations. We have also shown that our equation of state can be used to accurately model the properties of molecular fluids and detonation products. The accuracy of the equation of state of polar fluids is significantly enhanced by using a multi-species or cluster representation of the fluid. 

The thermogravimetric analysis was conducted in order to determine the effect of surface modification of magnesium hydroxide on the thermal stability and the depending function on the magnesium hydroxide mass loss with increasing temperature (Table 4.3 

The decomposition profile of MDHs was characterized by the beginning of decomposition and 1%, 5%, and 10% of mass loss (T, , io%)- Comparing different 

Magnesium hydroxide left a residue mass that is mainly related to the formation of inorganic MgO as a consequence of dehydration. The mass residue at temperature 900 °C is the same for MDH1 and MDH3 and is lower than mass residue of MDH2. 

The MDH surface modification of aminosilanes results in the increase of the thermal stability, which is shown by the highest temperatures and, at which the MDH2 decomposition starts, maintaining the temperature level at which MDH2 decomposes with the highest speed. However, the surface modification with the use of fatty acids slightly lowers the thermal stability (the lowest temperature T, ) of MDHl. 

The thermal stability of high-density polyethylene and PE-HD/MDH composites is summarized in Table 4.4. High-density polyethylene degraded at a single step at temperature with maximal mass loss T ,=474.9 °C with remaining residue of about 0.1%. The thermal profile of PE-HD/MDFI composites was characterized by two main mass loss steps at temperature with maximal mass loss rate and 

The results of the two-reactor bench-scale unit are discussed first in this section to analyze the effect of reaction conditions on impurities removal and changes in product properties. The results of the one-reactor bench-scale unit are reported later to develop the kinetics of the different noncatalytic reactions. 

The results of the interlaboratory study were discussed in a technical meeting held in Brussels on 1 June 1994. The most critical steps discussed were the type and speed of shaking, filtration and centrifugation. As a general remark, it was stressed that the use of standard additions for calibration was a prerequisite for electrothermal atomic absorption spectrometry. Small standard deviations obtained by the laboratories (in particular for EDTA-extractable Cd) led to an apparent spread of results. It was not clear how these low variances could be obtained by performing five independant extractions as was requested in the instructions for participation. 

One laboratory used a horizontal shaker (whereas an end-over-end shaker is required in the extraction protocol) and obtained systematically low results. Its sets of data were rejected for all the elements. 

Another laboratory observed a loss of Cd in the extract after an equilibrium time of 48 h which was, however, not confirmed by the other participants. This laboratory applied a second filtration step with a membrane filter (not included in the protocol), which could explain the losses observed. Losses due to precipitation were considered to be unlikely since the stability of the extracts over a period of 72 h was verified, providing that they were stored at 4°C. These examples demonstrated how essential it was that the extraction protocols be strictly followed, since a slight variation may lead to an incomparability of data. The protocol should state that the analysis be carried out with the samples as received and that the moisture content in the soil intake be corrected for by determining the loss of mass on drying a separate soil sample. 

The DTPA extraction was criticized owing to the high mass/volume ratio, which limited the volume of extract collected after centrifugation. This procedure was not considered to be applicable to Cr determination. 

It was commented that a linear relationship could be established between the EDTA and DTPA results. As a theoretical relationship actually exists between EDTA and DTPA extraction efficiency, it could be possible to detect systematic errors by establishing this relationship for each soil analysed and comparing the actual results obtained this approach could be used at a later stage for certification. 

Although one logical presentation of the results would be from cells, through cell ensembles, to tissue sections, we present the discussion of tissue sections first, because tissue results demonstrate the power of the methodology in a more intuitive way. We refer to these studies as spectral histopathology , since results analogous to histopathology, based strictly upon spectral measurements, are obtained. 

Based on the obtained sample of 760 top-level executives in logistics and supply chain management, the results of this study (1) present a detailed overview on the importance of specific supply chain risks and (2) shed light on the use and implementation of supply chain risk management practices in Germaity. 

The numbers reveal that demand side and supply side risk sources represent the dominant and most prevalent supply chain risks. In particular, the issues of volatile customer demand, information distortion in the supply chain, price fluctuation on the supply markets, as well as quality problems with sourced material have significantly affected the surveyed firms during the last 3 years. 

Insufficient or distorted information from customers about orders 3.08 1.14 

Poor logistics performance of supphers (e.g., delivery dependability) 2.68 1.09 

Poor logistics performance of logistics service providers 2.16 0.93 

The kinetics of such FRET recordings of agonist-induced conformational changes in GPCRs are remarkably similar. In all instances where we have studied receptors for small ligands such as adrenaline or adenosine, the signals occurred with half-lives of 30-50 ms. The only exception encountered so far is the PTH receptor, which showed an activation half-life in 

Receptor-G protein interactions have been monitored with optical techniques both via FRET and BRET (Gales et at, 2005 Hein et at, 2005). Even though there are important differences in details of the results obtained, the general conclusions from the two approaches are similar. The interaction between activated receptors and their G proteins can be very rapid and can, at high expression levels, reach the speed of receptor activation itself (i.e., occur with a x in the 30- to 50-ms range, Hein et al, 2005). 

There is a wealth of biochemical data on the activation of G proteins by receptors. Based on this very large body of evidence coming largely from experiments with cell membranes and reconstituted systems with the purified proteins, the now classical G protein cycle has been proposed (Bourne et at., 1990 Gilman, 1987). The core characteristic of this cycle is that the activated receptor causes GTP binding and subsequent dissociation of the heterotrimeric G protein into the active a. and fly subunits. FRET- and BRET-based assays have recendy been developed in order to investigate G protein activation in intact systems and also to assess whether G protein dissociation is indeed a requirement for G protein activation in the intact cell membrane. 

A very recent study (Gales et al., 2006) using BRET to probe the receptor-G protein interaction as well as G protein activation reports also an increase in energy transfer for one of three Ga constructs, but 

On the level of kinetics it is interesting to note that activation of G proteins by receptors appears to be rather slow. For example, in the case of -adrenergic receptors and G , the comparison of receptor—G protein interaction kinetics, which occur with time constants of 30—50 ms (Hein et al, 2005), with the kinetics of G activation, which require 0.5-1 s (Biinemann et al, 2003), reveals that the G proteins may be a time-limiting step in this signaling pathway. It remains to be seen whether the release of GDP from the a subunit, which is induced by the agonist-occupied receptor, is indeed the reason for the slow kinetics of G protein activation, as may be inferred from biochemical experiments in cell membranes and in reconstituted systems. 

Owing to their liquid or semisolid nature, monomers are easy to process into polymers. For radical polymerization the use of solid AIBN for liquid monomers at room temperature and liquid MEKP for semisolid monomers or a mixture of liquid and semisolid monomers with some heating is convenient. During the course of curing at 85- 100°C for 22 h the problem of surface inhibition of free radicals by oxygen from the air can be avoided by inert-gas blanketing. 

In H-NMR spectra, the acrylates showed a characteristic ABX pattern in the region of 5 6.8-6.0 with a pair of doublet couplings for each vinyl proton, while the methacrylates showed a characteristic AB pattern in the region of 5 6.5-5.S with an equivalent singlet peak for each vinyl proton. The monomers purified by percolation over alumina contained no detectable hydrate water or polymerized impurities. 

Since each acrylate group is difunctional, the diacrylates are tetrafunctional while the triacrylates are hexafunctional. For polymerization ofthe polyfimctional monomers at sufficiently high degrees of conversion, the branching must result in the formation of cross-links to give a three-dimensional network. 

The fluoroacrylic polymers are high-modulus, low-elongation plastics, which are brittle in the sense that all thermosetting polymers are brittle. However, they are tough, rugged materials not easily damaged by impact or mechanical abuse. 

In order to validate the accuracy of our measurements, three samples of virgin PTFE in the same cylindrical donut size were measured and found to have average DE values around 1.96-1.99, which are close to the reported values 2.0-2.08. Summarized results ofthe DE measurements on the polymer donuts are shown in Table 11.1. All the new polymer exhibit low DEs, around 1.06-2.41, over a wide frequency region of 500 MHz to 18.5 GHz the variation of DE values over the measured frequency region is within 0.03, which indicates a wide-range frequency independence. 

For the spike persistency value of 4 in presence of 70% of added noise a local minimum in the classification rate is observed. This situation is produced by the data under study and it is not correlated to the proposed approach. 

In this case, the performances remain higher than the two separate glomerula cases. It is reasonable to suppose that the information contents of the G2 and G4 are not completely overlapped. It is important to remark that also in this case there is an optimal length of the spike (6-7). 

It is possible to do some consideration after the simulated experiment results  

It is worth to remark that a different number of time intervals in the feature extraction could produce not the same performances. Nevertheless, the study of the optimal interval division of the simulation time from recognition point of view is out of the scope of this work that has as main goal to show the goodness of the proposed architecture. 

Abdel-Aty-Zohdy, H.S., Ewing, R.L. Electronic nose inhibition in a spiking neural network for noise cancellation. In Proceedings of the 2004 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2004, pp. 129-133 (2004) 

we shall take up the multivoltine Mysore silk fibres. It is found that molecular structure is essential same as what has been proposed by Marsh et al. (1955), except that chains 2 and 2 are sheared and twisted, respectively, along the fibre axis. This 

In the case of bivoltine Silk, the internal rotation angles (co] of the glycine and alanine residues N-C(=0] bonds are 169.4° and 177.4°, respectively, which are nearly trans conformation. The internal rotation angles cp and tp for the glycine residue are -144.4° and 155.9°, respectively, which are between skew and trans conformations. The internal rotation angles cp and tp for the alanine residue are -158.9° and 151.8°, respectively, which are also between skew and trans conformations. The stereo chemical energy, which is represented by a of bivoltine silk fibre, turns out to be 2.59E + 03, little high as compared to the pure Mysore silk 

Refined parameters Multivoltine silk fibre (pure Mysore) Bivoitine silk fibre Tassar Marsh [Antheraea etai. myittta) (1955)  

Refined silk fibre Bivoltine silk [Antheraea etal.  

In the case of wild silk, the refined parameters and the final values are summarized in Table 6.2. Here, the azimuthal angles of the two molecules forming a sheet were also refined independently. 

Previously, we have proposed that SFG intensity due to interfacial water at quartz/ water interfaces reflects the number of oriented water molecules within the electric double layer and, in turn, the double layer thickness based on the p H dependence of the SFG intensity [10] and a linear relation between the SFG intensity and (ionic strength) [12]. In the case of the Pt/electrolyte solution interface the drop in the potential profile in the vicinity ofelectrode become precipitous as the electrode becomes more highly charged. Thus, the ordered water layer in the vicinity of the electrode surface becomes thiimer as the electrode is more highly charged. Since the number of ordered water molecules becomes smaller, the SFG intensity should become weaker at potentials away from the pzc. This is contrary to the experimental result. 

For fixed non-resonant sign, when the dipole moment of a molecule rotates by 

the relative phase between the resonant and non-resonant part of the signal also changes by 180° [57]. Thus, by analyzing the relative phase difference between and the potential dependent orientation of water molecules on a Pt electrode surface can be determined. 

In conclusion, electrochemical SFG measurements showed that the SFG spectra in the OH-stretching region (2800-3800cm ) at the Pt electrode in a 0.1 M HCIO4 

In addition to providing the mathematical details of how atomic multipoles are incorporated into the mDC model, we wish to explain with some illustrative examples why we consider them necessary and then use these examples to interpret some observations made using the standard DFTB3 semiempirical Hamiltonian. 

The DFTB3 Hamiltonian contains four components to the energy  

This chapter has sought to stimulate the exchange of effective strategies used to describe many-body effects and electrostatics within the context of a linear-scaling quantum force field. In particular, we ve provided the mathematical details required to implement the multipolar densities used in the mDC model and highlighted the importance of using multipoles in our method with some illustrative examples. 

AO overlap is small. We attribute this phenomenon to DFTBS s use of multipoles in the AO tight-binding matrix and not the second-order electrostatics. 

In addition, we provided a brief comparison between nucleobase dimer and trimer binding energies and geometries as computed with mDC, other semiempirical models, a molecular mechanical force field, and several ab initio methods. mDC was shown to reproduce the high-level ab initio and experimental results with the greatest accuracy. 

Strain K4 was tested in the absence of oxygen at various concentrations of glycerol (10,20,30,40 g L ).Two serum bottles were used with a modified Hungate technique one ofthe bottles contained resazurin and a reducing agent, namely cysteine-H Cl, and the other did not contain resazurin. The gas was analyzed by GC with TCD. 

In a separate experiment, various concentrations of glycerol were used in the modified Hungate technique (see above). The bacterial strain K4 was also used in a reactor attached to a gas meter in order to evaluate the maximum amount of dihydrogen produced. The same strain was used in a reactor with periodic withdrawal of gas in order to evaluate the effect of pressure. The same strain was also used in a high-pressure autoclave equipped with a pressure gauge and the maximum pressure of dihydrogen produced was monitored. 

Within several of the species there is significant interindividual variation (Table 6.2). This is due, in large part, to a lack of control for tooth type. Several recent studies (Bryant et al. 1996 Fricke and O Neil 1996 Stuart-Williams and 

Schwarez 1997 Kohn et al. 1997) report zoned variation within certain teeth which correlates with seasonal variation in rainfall 8 0. Intratooth variation reached almost 3%o in some teeth from east Turkana (Kohn et al. 1997). While this isotopic variation reflects important climate information regarding seasonal variation in rainfall, this topic is not pursued here and the interested reader is directed to the literature cited above. 

When the 5 0 data are plotted against the 5 Cbone coiugen. which provides dietary information (Schoeninger 1989), there appears a general tendency for an increase in 5 0 with increased dependence on C4 grass among non- 

Sample Enamel Phosphate 8 0% (5M0W) Bone Collagen C% .CPDB) 

In contrast to expectations, dikdik have very low 5 0 values even though they obtain the majority of their water from plants. In such an area, even Cj plants should have higher 5 0 values than that of the lake. Dikdik pant to cool (low 5 0) which should also result in elevated 8 0 values. But dikdik also decrease activity during the heat of the day, remaining 

Following oxidation, hydrogenolysis of the benzyl group carried out at 20 bar H2 pressure with Pd(OH)2/C to give (3/ ,5S)-3-methyl-tanikolide 3 in 99 % yield. Similarly, lactonisation of the mixture of 22 and 23 (61 % yield) and deproteclion yielded (3S, 55)-3-methyl-tanikolide 4, 63 % yield. 

5S)-3-methyl-tanikolide Fig. 2.4 Compounds with bioactivity against MRSA 

The characterization of fibrous materials containing cross-linked polyols as smart materials with a thermal memory was first discussed by Vigo in an American Chemical Symposium which he co-organized in 1995 and later described in more detail in conference proceedings and in refereed journals. 

1 Change in surface temperature of untreated and cross-linked polyol-treated fabrics after 30 min exposure to a heat source. 

2 Work (W) performed by fabrics of different constructions containing cross-linked polyol by lifting attached weights after wet with water for 30 s. +50g, + 100 g,. .. +200g (from ref. 13). 

3 Development of tension over time with modified fabric after wetting with water. 

Characteristics of Polypropylene Plant Wastewater The characteristics of propylene plant wastewater as analysed by the petrochemical plant are presented in Table 6.21. The waste-water consisted of both organic and inorganic substances and was slightly acidic in nature (pH 5.3). Its COD (3520 mg/L) and BOD (1132 mg/L) were very high and the parameters were most predominant. 

Effect of temperature on COD reduction of polypropylene plant effluent during thermolysis. CODq = 3520 mg/L, = 3 kg/m, pHo = 6.53, P = self-pressure, (a) COD reduction with time, (b) First-order kinetics at different temperatures. 

The kinetic equation for catalytic thermolysis of the polypropylene plant effluent for temperature in the range of 40-160°C, catalyst mass loading in the range of 2-5 kg m and at pHfl = 6.65 may, thus, be written as 

First-Order Rate Constant (k) for First and Second Steps of Catalytic Thermolysis 

Rate Constant versus Temperature (Catalyst Loading = 3 kg/m ) 

The polymers were synthesized employing the classical interfacial technique. Briefly, solutions containing the Lewis base (here 3.00 mmol of acyclovir with 6.00 millimole of sodimn hydroxide contained in water) and Lewis acid (here 3.00 mmol of organotin dihalide in carbon tetrachloride) are added with rapid stirring (about 18,000 rpm no load). Reaction is fast ( 30 s), and a white solid precipitates from the reaction mixture. The product is washed and allowed to dry under room conditions. 

Infrared spectral studies were done utilizing a Mattson Instruments Galaxy 4020 FTIR employing potassium bromide pellets. All spectra were recorded at an instrument resolution of 4 cm using 32 scans. Mass spectra were obtained utihz-ing a HP Mdl. G2025A MALDI-TOF (matrix-assisted laser ionization time-of-flight) mass spectrophotometer. 

The reaction is general, giving moderate to good yields (Table 1). 

In summary, oligomeric organotin products have been synthesized from the reaction between organotin dihaUdes and acyclovir with bonding occurring through Sn-0- and Sn-N-. 

Sawyer, Organotin Compounds, Marcel Dekker, New York, 1971. 

Footnotes a K values are means of three separate experiments the results of which did not vary more than 25%. b [3H]NPA was used as radiolabeled ligand. 

To prove the assumption whether the thienylethylamine moiety can act as a pharmacophore, we synthesised compounds 29 and 30, possessing only the thienylethylamine moieties. These compounds possess low to moderate affinity for the dopamine D3 receptor, but confirmed our assumption that a thienylethylamine moiety can act as a non-optimal pharmacophore at the dopamine D3 receptor. 

It is known from the literature that hydroxylated 2-aminotetralins and 

Using microdialysis experiments the relative oral bioavailabilities of the compounds 34, 35 and 5-OH-DPAT could be calculated.215 The relative oral bioavailabilities were calculated by comparing the Areas Under the Curve (AUCs) after oral and subcutaneous administration. When there was no significant difference between the AUCs the subcutaneous dose was divided by the oral dose and multiplied by 100 to give the relative oral bioavailability. These data show that, although the affinities of the benzo[ ]thiophenes (34 and 35) for the dopamine receptors are lower as compared to 5-OH-DPAT, the relative oral bioavailability is higher. Therefore, the benzo[/i]thiophenes are interesting compounds for further research. 

Footnotes a Experiment lasted 150 min. All other experiments lasted 165 min. All the AUCs of s.c. and p.o. doses of each compound were compared, but only the doses that were not significantly different were put in line in the table. 

The homogeneous flow regime can be maintained as long as the LHS of Eq. (183) is less than the RHS. For the aspect ratio (h = H/D) 1 the RHS is a constant quantity. The LHS depends on the design of the gas sparger and the physical properties of the liquid. The role of these parameters will now be discussed systematically. 

For a typical value of m equal to 1.42 (Richardson and Zaki, 1954), the value of 8gc works out to be 0.42. In the published literature, the maximum value of hold-up (i/sup = 0) has been reported by Oels et al (1978) and is in the range of 0.42 to 0.48. The experimental value agrees with the limiting value predicted by Eq. (186). 

The hold-up parameter n depends upon the bubble Reynolds number. The effect of m on Eqc and 8gc is shown in Fig. 40 and 41 for hole diameters of 0.5 mm. It can be seen that at a constant R the value of Vqq increases with a decrease in m. The asymptotic value of 8gc given by Eq. (186) is shown in Fig. 41. 

The liquid flow is either cocurrent or countercurrent to the gas flow. Liquid is introduced with the help of a distributor. Two limiting cases of the distributor resistance (/ vl) are considered vl = °° and fcvL = 0 For the first case, the stability criterion was given by Eq. (183). The results 

The effect of liquid velocity can be qualitatively explained as follows. In the heterogeneous regime, liquid circulation is developed that is upward in the central region and downward in the annular region. With cocurrent liquid upflow, the downward annular flow is restricted, resulting into a reduction in the liquid circulation. Therefore, the cocurrent liquid flow delays the transition. The countercurrent liquid flow has the opposite effect. 

We first determined the structural properties of g-GeS2(s) by calculating the partial pair correlation functions gap t) with a, 0 = Ge or S. In order to compare the partial pair correlation functions for g-GeS2(b) and g-GeS2(s), gapix) for g-GeS2(s) have been corrected for the finite size of the sample [83] 

The distributions of the coordination number (CN) around Ge and S atoms for the bulk and surface models are shown in Fig. 13.8. For the surface model the CN distribution have been obtained by considering the top external layer within the last 10 A. For both the bulk and surface models, CN is determined by computing the average number of atoms (Ge or S) within a cutoff distance from the S or Ge atoms. 

S is at the origin of a specific pattern two WF centers are localized close to the S atom, representing the two lone pairs of electrons not involved inn chemical bonding (WFip). The other two WF centers which are localized along the S-X (with X = Ge or S) bonds, reflect interatomic bonding (WFb). Typically, when the location of the WFb center is taken with respect to half the bond distance, each WF center is found to be closer to the S atom than to Ge atoms (S-WF distance 0.89 A). This result illustrates tha fact the Ge-S bonds are ionocovalent, since a sizeable electron transfer occurs towards the more electronegative atom (S). 

In this section we present some of the results obtained so far, although some numerical results not previously published are now included. They are organized according the sort of strip and the ansatz that has been used. 

Regular chain with next-nearest-neighbor interactions 

For the regular chain with nearest- and next-nearest-neighbor spininteracting terms, with J(n,n+i) = J f°r any n, and J n,n+2 = the 

Heisenberg ground-state energy per site, in units of J 

NSB ansatze The p-neighbor energy per site, ep, as a function of the variational parameters xn, yn, zn, and tn of Sec. 4, with translational-symmetry constraints vn = v for all n, was obtained by the residual-overlap-ratio method. 

To evaluate the thermal stability of lanthanide coordination polymers, the author conducted thermogravimetric analyses (TGA) in an argon atmosphere at a heating rate of 1 °C min (Fig. 3.5). Their TGA thermograms revealed that [Eu(hfa)3(dpbp)] and [Tb(hfa)3(dpbp)] have decomposition points of 308 and 317 °C, respectively (Table 3.1). In contrast, the decomposition point of Tb(III) 

3 Chameleon Luminophore for a Wide Range Temperature-Sensor 

The temperature-dependence of the BEnT rate is expected to follow an Arrhenius type equation with an energy barrier To analyze the BEnT mechanism in detail, the author attempted to estimate the back energy transfer rates (fcback) using kinetic analysis, ktack is assumed to obey the following Arrhenius type equation  

The emission and thermosensing properties of lanthanide coordination polymers in the solid state are also summarized in Table 3.1. The emission quantum yields ( tot) for Tb(hfa)3(H20)2 and [Tb(hfa)3(dpbp)] were estimated to be 27 and 

Extensive SEM studies performed on the prevailing materials after the discontinuous oxidation revealed that in respect to extent as well as the mode of scale spallation, the studied alloys could be divided into two groups, i.e. those containing Zr and/or Hf compared to MRef , -i-Si , +C (Table 7.3). In the former case a cohesive mode of spallation, which occurred within the scale prevailed, whereas in the latter case the scales mainly spalled at the oxide/metal interface, i.e. in an adhesive mode (Fig. 7.2). 

An extensive description of the scale characterisation of all studied alloys falls outside the scope of this chapter. Therefore, in the following the mechanistic studies performed on these two groups of materials will be demonstrated mainly using alloys +C and +Zr as examples. 

2 SEM images after 3100 h discontinuous oxidation at 1200°C showing different modes of oxide spallation (a) alloy +C - adhesive mode (b) +Zr+Ti - cohesive mode. 

The two-component models are too simple to be able to describe the complex reactions taking place. Only model D was found to describe early coke (COK) production adequately. For Low Temperature Oxidation (LTO) conditions the model was adequate only up to 45 h and for cracking conditions up to 25 h. 

The three-component models were found to fit the experimental data better than the two-component ones. Model I was found to be able to fit both LTO and cracking data very well. This model was considered the best of all models even though it is unable to calculate the HO/LO split (Hanson and Kalogerakis, 1984). 

Four component models were found very difficult or impossible to converge. Models K, M and O are more complicated and have more reaction paths compared to models 1 or N. Whenever the parameter with the highest variance was eliminated in any of these three models, it would revert back to the simpler ones Model I or N. Model N was the only four pseudo-component model that converged. This model also provides an estimate of the HO/LO split. This model together with model 1 were recommended for use in situ combustion simulators (Hanson and Kalogerakis, 1984). Typical results are presented next for model I. 

Model Parameter Parameter Values Standard Deviation (%) 

Because of the barrier properties of silicate platelets, a diffusing gas/liquid molecule must detour the exfoliated platelets, forming a very tortuous path as shown in Fig. 21.2. Thus permeability of polymer layered silicate nanocomposites is mainly dependent on the degree of exfoliation or intercalation and the state of dispersion of silicate platelets in a polymer matrix. 

Therefore in order to understand the degree of exfoliation or intercalation. X-ray diffraction (XRD) analysis was carried out on multiple samples of pure 1-28E nanoclay, cured epoxy resin with and without nanoclay of 2 wt% loading as shown in Fig. 21.3. Intense peaks of 100% and 25% were observed at 26 = 3.8° and 26 = 19.7° for the pure montmorillonite nanoclay, similar to the standard montmorillonite-22A nanoclay available in the directory with a PDF 29-1499 in the Rigaku D/MAX 2200 X-ray diffractometer. However, for 2 wt% epoxy/nanoclay samples, the peak intensity was significantly reduced, and the interplanar spacing was increased, indicating that the platelets were 

2 Schematic of tortuous zigzag diffusion path in an exfoliated polymer-clay nanocomposite. 

3 XRD pattern of pure nanoclay, neat, 1 and 2 wt% epoxy nanoclay composites. 

5 (a-c) Change in specimen weight as a function of time exposed to hd/hw and cd/cw conditions. 

As it was reported earlier in the subject literature, the NLO values of [60]fullerene-dyads calculated with the aid of the PM3 method show satisfactory agreement with the DFT results and experimental third harmonic generation values [1]. Here, we also use the PM6 method [15], The studied systems are presented in Fig.5.3. The top structure is [60]fullerene-dyad composed of fullerene and free base porphyrin linked by conjugated linear carbon spacer. In the middle structure, the free base por- 

The structure(Zn,Ph)-property(a,/ ,7,) relationship has been investigated in this work by semiempirical PM3 and PM6 methods. The ZnTPP-(C)4-[60] dyad was found to exhibit large values of second hyperpolarizability. We found almost linear correlation between the size of the conjugated polyalkynyl linkage and the optical properties of the whole fullerene-porphyrin dyad. As a part of the present study, we have found that the nonlinear optical properties of model donor-substimted [60]fullerene derivatives are poorly described by the BLYP functional. The long-range corrected LC-BLYP functional, on the other hand, successfully cures the overshoot problem both for / and 7. The calculations for A-methylfulleropyrrolidine shows that the linear absorption spectra is reproduced quite well by conventional PBEO and B3LYP functionals. 

An essential aspect of this book is to check the performance of the linear scaling elongation method for the computation of the NLO properties of the nanotubes and fuUerene-based materials. 

This development allowed to increase the accuracy of elongation calculation in several orders of magnitude especially in the cases when the delocalized 7r-extended systems are treated. 

Bishop, D.M., Normtm, R In Nalwa, H.S. (ed.) Handbook of Advanced Electronic and Photonic Materials and Devices, Academic Press, San Diego (2001) (And references therein) 

The present experimental investigation was carried out for a wide range of rotation speeds of the collector. The results indicate that bulk nanofibre mats have high porosity. An increase in rotation speed of the collector increases the density of nanofibre mats and causes a significant reduction of the bulk porosity of nanofibre mats. 

A comparison of nanofibre mats with different porosities shows that the nanofibre mat with higher porosity and air permeability has the higher moisture transfer. This result indicates that the high high air permeability resistance of nanofibre mats does not impede the moisture transfer through the bulky nanofibre mats. This difference 

CNT are an attractive reinforcing and conducting filler for polymers due to their exceptional mechanical properties, high aspect ratio and excellent electrical conductivity. In summary  

Ag/AgCl, which indicates the starting potentials of lithium deposition shift to a positive potential resulting from a depolarizing effect for forming alloys. In comparison with the CVs on the other kind of electrodes, the cathodic current is clearly lower on the Al-Cu alloy electrode. Because these electrodes have same exposed surface areas (about 0.3 cm ) except aluminum electrode (about 0.6 cm ), the size of resistance determined the size of the current. The resistance may come from ohmic resistance and mass transfer resistance. In this case, the slower kinetics of lithium deposition on Al-Cu alloy electrode might have the major influence on the current size. 

We have been exploring new inert anode candidates for aluminum electrolysis which operate at 940-980 °C [13, 14], At present, we have not found an ideal material to replace the consumable carbon anode used in today s aluminum smelters. The greatest challenge is how to tackle anode corrosion, which gives rise to metal contamination. Some inert anode candidates, especially metallic anodes, show better corrosion resistance at 

It is our goal to prepare an Al-Cu-Li master alloy with 10wt% lithium at least. From our present tests, possible approaches to increase the lithium concentration in the product would be as follows  

Carry out the electrolysis at higher temperature, as the diffusion rate of lithium into Al-Cu alloy will be higher by an increase in temperature. 

Optimize the electrolyte composition. Only one composition was examined in this study, and it would be useful to evaluate the effect of change in electrolyte composition on the density difference between Al-Cu liquid cathode and electrolyte, and on the conductive and other physical properties of the electrolyte. 

Having established the expressions for the chemisorption functions of an AB-type chain, we can now employ them in calculating AE (4.101) and Aq (4.102) for oxygen on narrow-gap III-V semiconductors. Specifically, we are interested in GaSb, InAs and InSb. The choice of narrow-gap substrates ensures that the approximation made regarding the contour C in (4.92) remains valid. Results are presented for the 47-case only. 

1 (supplementary information on CD). The multiplication factor (refer to Step 3 of the clustering algorithm) is taken to be 1.2 for maximum association distance calculation. To see the effect of this multiplication parameter runs with 1.1 and 1.3 (accounting for 10 and 30% error in microarray experiment) were also carried out. Results with 1.1 and 1.3 multiplication factors are given in the supplementary information on CD. 

The overall objective function value [a weighted summation of the objectives used in the code, mathematically equal to /i+/2+l/(l+/3) /3] obtained for best the parameter set was 3.32 while in these runs it is observed to be 3.362 and 3.33. It is also noted that the same number of clusters are observed for small changes in the association distance. Thus, the clustering is robust to small changes in association distance values. This also shows the effect of multiplication factor (or association distance) on the overall function value. 

A set of Pareto optimal fronts are obtained. In Fig. 12.3(b) for a given value of 12, if II value increases the values of 1/(1+13) decreases. The solution (Fig. 12.3(a)) is reported for the point with minimum value of 

For example, for diagnostics one may be interested in a minimum number of clusters (corresponding to minimization of I2) or for better generalization the inter cluster distances should be maximum 

all 517 genes are reported in 13 clusters. In comparison with previously reported results, it is observed that the average expression profiles of the clusters are similar to the previously reported average expression profile of the clusters. On the other hand, if one adds the cardinalities of previously reported clusters (Iyer et al, 1999), it comes out to be 462. Thus, there are 55 missing genes in previously reported 10 clusters (A-J, Iyer et al, 1999). However, in the present case, the number of clusters can be reduced from 13 by using correlation coefficients 

As will be shown, the original CHARMm parameters can produce IPESs in good agreement with those calculated by the CP-corrected MP2 method for aromatic-aliphatic, aromatic-amide(S), and aromatic-amide(B) interactions. However, for aromatic-aromatic, aromatic-thiol, aromatic-amine, and aromatic-alcohol interactions, the original parameters cannot reproduce the IPESs which match CP-corrected MP2 results. Therefore, the Lennard-Jones parameters for the important atom pair in these four interactions were selected to be optimized. The original and optimized CHARMm Lennard-Jones parameters for these chosen atom pairs are collected in Table 1 for each of these four interactions. 

Interactions Atomic pair (a-b) for parameter optimization Original CHARMm Optimized CHARMm  

Units are A for r n,ab kcal/mol for s b- C6R, NT, ST, and OT atom types are aromatic carbon, amine nitrogen, thiol sulfur, and alcohol oxygen atoms, respectively. 

The IPES for this interaction was developed by systematically changing the intermolecular geometric parameters (L and P) of two C6H6-CH4 structural patterns (see Fig. 2). 

The agreement of the CHARMm and CP-corrected MP2/6-311G(2d,p) IPESs for this interaction is demonstrated in Fig. 3. Note that for each interacting system under validation, the calculated configurations are numbered in the order of decrease in stabilization energy in their IPESs curves in this chapter. 

As discussed above, LES/FMDF can be implemented with (1) nonequilibrium and (2) near-equilibrium combustion models. The former uses a direct ODF solver for the chemistry and can handle finite-rate chemistry effects. In the latter, a flamelet library is coupled with the LFS/FMDF solver in which transport of the mixture fraction is considered. The latter approach has the advantage it is computationally much less intensive and can be conducted with very complex chemical kinetics models. Below, some of the results recently obtained via Fq. (4.2) are presented. The flamelet library is generated with the full methane oxidation mechanism of the Gas Research Institute (GRI) [6] accounting for 53 species and about 300 elementary reactions. 

With the near-equilibrium chemistry model, the results obtained by LFS/ FMDF/flamelet are compared with experimental data in a piloted turbulent jet 

to demonstrate the operational procedure in LES/FMDF, the instantaneous number density of the Monte-Carlo elements or particles is shown in Fig. 4.1a. This figure shows the total number of particles within the computational domain. However, the weighted distribution of the particles is not, and should not be, uniform. Rather, it must be proportional to the flow density. This is demonstrated in Fig. 4.16 in which the ensemble-mean values of the weighted Monte-Carlo particle number density are compared with the fluid density as obtained from finite difference solution of the filtered density field. The very good correlation attained in this way verifies the consistency of the stochastic procedure and its Lagrangian Monte-Carlo solver. 

For two-phase flows, so far, LES of nonreacting particle-laden dispersed turbulent flows in jet configuration is considered with a finite difference scheme similar to that used in the authors single-phase LES. 

in collaborative efforts with Mashayek s group at the University of Illinois at Chicago, a generalized finite-volume LES code is under development which will be used for simulations of droplet dispersion, evaporation, and combustion in a dump combustor and swirl jet burner. 

The experiments are performed on polycarbonate films with high optical quality that are prepared as follows. Commercially available 2,2-bis(4-hydroxy phenyl)propane-polycar-bonate granulate (Bayer, m=. S g) and coumarin 6 (m = 120 mg) are dissolved in tri-chloromethane V = 10 ml). The solution is carefully spread over a cellulose acetate sheet with a thickness of 200 pm. After drying a film of about 3 pm results with a dye concentration of 0.3 M. The thin film is detached from the cellulose acetate substrate and used as a free standing film. 

At short delay times the signal amplitude is determined by the population of the C-C mode, by its Franck-Condon factor, and by the lifetime of the vibrational state. At longer delay times the decrease of the internal temperature of the vibrational manifold is observed. The probe pulse measures the absorption in the long wavelength edge of the S absorption band which is in good approximation proportional to the Boltzmann factor exp(hv/kT) in coumarin 6. Consequently the temperature decrease is measured via the fluorescence signal which is proportional to exp [A (Vprobe voo)/A 7 (t)] and which does not depend on the primarily excited vibrational state [9]. 

Of special interest is the origin of the time constant of 40 ps observed in Fig. 16.5. Several processes are involved in the energy equalization process  

Seilmeier, N. H. Gottfried, W. Kaiser Chem. Phys. Lett., 119, 259 (1985) 

Eisenbach, K. Fischer Amer. Chem. Soc. Polym. Prepr., Polym. Chem. Div., 29/1, 501 (1988) 

We first obtain the mean flow by solving the coupled DDEs (6.3.11) and (6.3.13) by standard four-stage Runge-Kutta method. These equations have been solved by taking maximum similarity co-ordinate, r max = 12 equally divided into 4000 sub-intervals. For different Re and K, mean flow has been obtained here. Fixing K, instead of Gr, is motivated by our discussion in the introduction where we have noted that for instability of mixed-convection boundary layers, K is more relevant than Gr. As we have investigated the mixed convection problem in air, we have fixed the value of Pr = 0.7 for all cases. Obtained mean-field results for the non-dimensional velocity and temperature are shown in Fig. 6.1. 

Mean flow is obtained using the similarity co-ordinate p, while the stability equations are solved using the independent variable, y = y /5, where y is the dimensional height over the plate and S is the displacement thickness of the boundary layer. In terms of rj, the displacement thickness is given 

the two ordinates are related hy y = p/C and C depends upon the choice of K. For K = 0 (the Blasius profile) this is obtained as 1.72089, 

For the spatial analysis, we have scanned the region of the complex k- 

This case is discussed below with respect to Table 6.2. The following procedure is same that was used for the study of the eigen spectrum for Blasius profile in Sengupta et al. (1994). In this reference, a fourth order system helped identify the three modes- with one unstable and two stable ones. The present investigation, using the formulation of the sixth order system reproduced the same three eigenvalues with identical wave properties-as given in Table 6.1. 

The authors determined the mechanical properties of the excipients in this manuscript at or near 0.85 SF except for dicalcium phosphate (DCP). The low SF that could be achieved with DCP ( 0.6) demonstrates that its compressibility was less than the compressibility of the other materials and that relevant comparisons to them could not be easily made. When the SF difference between materials is 0.03 or less, property differences due to SF are normally relatively small and comparisons can be made with confidence, but when the SF difference is greater than 0.03, a meaningful material comparison becomes more difficult to achieve. In that situation, material comparisons using only general qualitative statements are appropriate. The latter scenario was the case with DCP, and this has been discussed in the section Calcium Phosphate Dibasic. In the discussions that follow, excipient mechanical properties were determined at a SF of 0.85 unless otherwise noted. 

Compacts for tableting indices determination for Avicel PH102, PH105, and PH302, as shown in Table 3, were prepared at a SF slightly lower (0.83-0.84) than the standard 0.85 in order to obtain a better measurement of indentation hardness. At SF of 0.85, these materials generally form very hard compacts such that indentations from pendulum impacts were extremely shallow and could not be confidently measured. Compacts prepared at slightly reduced SF were somewhat softer (lower 

Characteristics Equant, column Flake Equant, lath  

The range of compression pressures to prepare tableting indices compacts is shown in Table 3 with each considered moderate relative to other excipients such as lactose, mannitol, and calcium phosphate dibasic. Avicel PH302 required considerably less pressure than PH102 and PH105, and thus shows greater ease of compression. Their moderate compressibility indicates that a fairly substantial pressure was required to achieve the SF. The rank order of each excipient by the tableting indices mechanical properties is provided in Table 4. 

Compression stress (MPa) Dynamic indentation hardness (MPa) Tensile strength (MPa) Bonding index Brittle fracture index  

Throughout this section, reference will be made to PU specimens cured to varying degrees. For convenience, cure processes will be coded as indicated by the entries in Table 7.1. 

RT = Room temperature RH = relative humidity Reproduced with permission from A. Sengupta and H. P. Schreiber, Journal of Adhesion Science and Technology, 1991, 5, 11, 947, Table 1. 1991, VSP BV.  

While the emphasis above is on structural reconformation as the cause of changes in other mechanisms may be considered. They include  

The second mechanism, that of enolisation, may be investigated using IR data, focusing on the NCO absorption peak at 2300 cm and on the OH signal at 3300 cm . Pertinent results are given in Table 7.2 for specimens prepared under the full range of cure conditions. 

The lap-shear experiments described previously, clearly show that the adhesive bond between PU and a polymer substrate is not uniquely defined by the composition of the materials in the joint. This is shown by the results in Table 7.3 which gives the adhesive bond strengths of ABS/PU joints, in which the adhesive was cured by the various routes 

The second-order bond distortions predicted on the basis of the Huckel values are not in good agreement with those predicted using 

We now move to the predictions based on the symmetry rule. Comparing the lowest excitation energies (the sixth column) with the results concerning the symmetry reduction obtained on the basis of the dynamic theory (the last column), we can draw a very clear-cut criterion for the symmetry reduction  

The symmetries of the lowest excited states listed in Table 1 are nothing but the symmetries to which the most soft second-order bond distortions belong. It is seen that the types of symmetry reduction predicted using the symmetry rule are in complete agreement with those obtained on the basis of the dynamic theory. 

In Fig. 1 are shown the one-center and two-center components of transition densities for some selected molecules. From these data the actual types of the most soft nuclear displacements will be deter- 

Molecule (symmetry) Hiickel SCF Lowest excited state Symmetry reduction  

Searching for a suitable system for studying Lewis-acid catalysis of Diels-Alder reactions in water, several points have to be considered. 

the use of water limits the choice of Lewis-acid catalysts. The most active Lewis acids such as BFj, TiQ4 and AlClj react violently with water and cannot be used However, bivalent transition metal ions and trivalent lanthanide ions have proven to be active catalysts in aqueous solution for other organic reactions and are anticipated to be good candidates for the catalysis of aqueous Diels-Alder reactions. 

Furthermore, the number of diene - dienoplrile combinations that can be expected to undergo a Lewis-acid catalysed Diels-Alder reaction is limited. Studies by Wijnen leave little doubt that the rate of typical Diels-Alder reactions, where the dienophile is activated by one or more carbonyl functionalities, does not respond to the presence of Lewis acids in aqueous solution , at least not beyond the extent that is expected for non-specific interactions (salt effects). No coordination of the Lewis acid to the dienophile was observed in these cases, which is perhaps not surprising. Water is 

Cationic Polymerization with Si-Cl Containing Initiator/Et2AlCl Initiating Systems 

It was theorized that cationic initiators containing Si-Cl functions in conjunction with alkylaluminum compounds would lead to polymers with Si-Cl head-groups which subsequently could be useful for the preparation of block copolymers by coupling. The following equations help to visualize this proposition  

Where HO—silica filler, inorganic solids carrying surface OH groups, 

1 Temperatures Much Greater than the Critical Temperature 

We have recently tested the Tx model described above by obtaining T, measurements in powder samples with known S/V. Samples used were constructed from fumed silica (CAB-O-SIL M-5 and TS-500, Cabot Corp.), and were either hydrophilic (M-5) or treated by the manufacturer to be hydrophobic (TS-500). Powder of each type was pressed into a polycarbonate cylinder, with a degree of compression controlling the pore space volume of each sample. These materials have a very high specific surface area (200 m2 g 1 for M-5, 212 m2 g-1 for TS-500), which is not expected to change significantly even at the maximum compaction pressure used. 

The first possibility is that the attractive potential associated with the solid surface leads to an increased gaseous molecular number density and molecular velocity. The resulting increase in both gas-gas and gas-wall collision frequencies increases the T1. The second possibility is that although the measurements were obtained at a temperature significantly above the critical temperature of the bulk CF4 gas, it is possible that gas molecules are adsorbed onto the surface of the silica. The surface relaxation is expected to be very slow compared with spin-rotation interactions in the gas phase. We can therefore account for the effect of adsorption by assuming that relaxation effectively stops while the gas molecules adhere to the wall, which will then act to increase the relaxation time by the fraction of molecules on the surface. Both models are in accord with a measurable increase in density above that of the bulk gas. 

2 Temperatures Much Less than the Critical Temperature 

We have also obtained measurements for the relaxation time of octafluorocyclo-butane (c-C4F8) gas in porous Vycor glass. Vycor (Corning Glass, -96.5 wt-% Si02) has a specific surface area of approximately 120 m2 g-1, and was cleaned using H202 and evacuated to 10-8 Torr before all measurements. The Vycor was placed in 

Polymerization reactions were carried out via a prepolymer formation followed by chain extension. One equivalent of poly(tetramethylene oxide) [number-average molecular weight (Mn) = 1400g/mol] was injected slowly by a syringe pump into a 

A quadratic equation was found to fit the crushing strength values the best compared to other Scheffe models [31]. The calculated coefficients of the quadratic model equation (21) are presented in Table 4.4. 

PARETO-OPTIMAL POINTS. Xi=a-LACTOSE X2=P-LACTOSE X3=RICE STARCH y,= PREDICTED VALUE OF THE CRUSHING STRENGTH (N) y2=C OF THE CRUSHING STRENGTH 

The PO points are not directly comparable to each other. Moving from point 1 to 2 in the PO plot results in a higher crushing strength but a lower robustness coefficient. Between points 7 and 6 the reverse is valid, moving 

Considering the set PO points presented in Table 4.5, the following statement can be made there exists no mixture composition with a higher robustness coefficient and, simultaneously, a higher crushing strength than a PO mixture composition. 

Bisgaard, The scientific context of quality improvement. Quality Progress, June 1987, pp 54-61. 

The solution ESR spectra of sodium-doped coronene monoanion is shown in Fig. 3. All the spectra are composed of 13 equally spaced peaks with an HFC constant, 

The stable structures of the neutral and monoanionic state of coronene are depicted in Fig. 5. The optimized structure of the neutral state of coronene has D6h symmetry and that of the monoanion does not have D2h symmetry expected from the epikemel 

The optimized structure with symmetry, shown in Fig. 6(a), has one imaginary mode. The vibrational mode with an imaginary frequency is also depicted in Fig. 6(b). The imaginary mode will move the Dlh structure to C2h one. Hence the D2h symmetry structure is a saddle point between the stable C2 , structures. The energy barrier AE between the C2h minima is 0.2 meV. It should be noted that AE 

Since the ab initio calculation on coronene monoanion indicates that the stable configuration has C2h symmetry, we must take higher-order anharmonic terms up to sixth order into consideration which is not considered in the derivation of the epikernel principle to obtain a JT surface with the adequate structure. We will discuss this point later. 

Based on the result of the calculation, we will discuss the ESR spectra using the calculated spin density. 

The dispersity of the absorbent has a fundamental effect on the reactions involved. As the basis for the determination of mass transfer coefficient, the Sauter mean diameters 

Sauter mean diameters of spray droplets with various concentrations of Ca(OH)2 (atomizing 

As mentioned, the aim of the study is to develop desulfurization equipment of industrial interest so understanding its general performance is important. Several sets of typical operation data measured under stable operations are listed in Table 7.5. The comparable data are depending on coal type, S02 content in flue gas ranges from 1400 to 11400 mg/m while the permitted discharge level in China is normally 1200 mg/m3. The data show that the designed equipment exhibits satisfactory global performance and meets the requirements for desulfurization by wet process. Under moderate operation conditions, the content of S02 in the cleaned gas can achieve a much lower level than that permitted. Even if the mole ratio of Ca/S is as low as 1.0, a sulfur-removal efficiency of nearly 90% can be achieved (see the fourth row in Table 7.5) while the pressure drop across the reactor is very small, ca. 400 Pa only. 

3 Influence ofliquid/gas ratio on sulfur-removal efficiency 

For absorption controlled by diffusion through a gas film, it is necessary to provide a large enough interface area the interface area depends on the liquid to gas flow rate ratio, VL/VG, essentially for a defined dispersity of the absorbent. On the other hand, increasing VJV,c must lead to increased power consumption so it is important to optimize the flow rate ratio.. The experimental results on the influence of VL/VG on the sulfur-removal efficiency are shown in Fig. 7.13. To keep the conditions of atomization essentially the same, all the experiments in this set were carried out at a fixed volumetric liquid flow rate, VL while the gas flow rate, VG, for each run varies according to the required liquid to gas flow rate ratio and, simultaneously, the corresponding concentration of Ca(OH)2 was used to keep the ratio of Ca/S the same as 1.4. 

The matrix of responses as the mean values for the threefold replicate experiments is illustrated in Tab. 8-12. 

Firstly, the method of multiple linear regression (MLR) is applied for quantitative description of the investigated system (for the mathematical basis see Section 5.7.1 or [HENRION et al., 1988])  

The regression coefficients as an expression of the interactions with the metal ions are determined for the scaled plan matrix according to the following equation (equivalent to Eq. 3-10)  

The calculated regression coefficients are demonstrated in Tab. 8-13. The regression coefficients are significant if  

The following critical values for the regression coefficients indicate a probability of an error of the first kind a = 0.025, and 16 degrees of freedom (3 replicates for each of the 8 experimental points)  

Changes of Locomotor Activity in Histamine Receptor Gene 

Locomotor activities were measured in HI, H3-DKO TKO, and their WT mice after the mice were treated with METH once in every 3 days. METH was rechallenged after the drug-free intervals of 7 days, and the locomotor activities in mice were measured. The locomotor activities were increased in H1/H3-DKO TKO and their WT mice during the repeated administration of METH. This means that these mice developed behavioral sensitization (Fig. 1). The ratios of the locomotor counts by repeated METH administration to those of the saline treatment were calculated in each different genotype. The order of increased 

METH-Induced CPP in Single Histamine Receptors Genes 

Effects of Chronic Treatments of METH on the Contents of Histamine and Monoamines in the Brains of WT Mice 

Continuous administrations of METH could influence the levels of monoamines and histamine in the brain. In this study, we measured the contents of histamine and monoamines after chronic treatment of METH. The contents of dopamine and noradrenalin in the cortex significantly increased after the repeated administration of METH (Table I). The levels of serotonin and histamine in the cortex were not significantly changed. 

Well determined general quadratic + cubic + quartic force field. 6 Moderately 

Most of the data accumulated to date reflect structural information at the molecular level Very little effort has been invested in studies of the polymer properties of lignin by nC NMR techniques 

Molecule Bond Donation M+-L Backdonation M-+L Repulsion M++L Residual A d/b 

The resulting less effective overlap with the corresponding tungsten orbitals leads to the weakest W-X bond in the series. 

Pauling, The Nature of the Chemical Bond and the Structure of Molecules and Crystals An Introduction to Modem Structural Chemistry, Cornell University Press, Ithaca, New York, 1939. 

3 (a) R. F. W. Bader, Atoms in Molecules, Clarendon Press, Oxford, 1990. 

Frenking and U. Pidun, J. Chem. Soc., Dalton Trans., in print. 

TABLE 3.1. RADIOCHEMICAL PURITY OF [ d]DOTATATE PREPARED WITH DIFFERENT MOLAR PEPTIDE TO RADIONUCLIDE RATIOS 

The labelling condition using a molar peptide to radionuclide ratio of 2.73 (7.4 MBq/pg of peptide) resulted in one radiochemical species (R = 22.7 min), probably the monoiodinated species (Fig. 3.1(a)). Under this labelling condition, high radiochemical purity (95.53 0.88%) was observed. After the SepPak purification procedure, the radiochemical purity of the ethanol fraction was found to be 99.32 0.09%. When a molar peptide to radionuclide ratio of 0.54 was used, a second radiochemical species R = 24.3 min) was also observed (Fig. 3.1(b)), which could be related to the diiodinated species in the radioiodination of [Tyr Joctreotide, as described by Bakker et al. [3.11]. With 

HPLC profiles of fi IJDOTATATE using different molar peptide to radionuclide ratios (ethanol fraction of SepPak purification). 

High radiochemical purities were obtained for reaction mixtures using low and high activity LuClj and employing an acetate buffer at pH4.5 as a reaction medium (Table 3.2). After the SepPak purification procedure, the radiochemical purity of the ethanol fraction was found to be 99.94 0.01%. 

Note n = 3 stability determined by electrophoresis. Refrigerated storage. 

The percentage accessibility (Z %)) of the PAll film for deuterium exchange was calculated by the equation [66]  

For the determination of the type of diffusion, Snively and Koenig [3] have used the equation 

In order to monitor the diffusion front, the spectra of pixels in five neighboring rows extending perpendicularly to the PAII/D2O borderhne into the PAll area were evaluated. The fluctuations of the integral absorbance of the v(NH) band was compensated by calculation of the average spectrum corresponding to the five neighboring pixels at the same distance from the PAl 1/ D2O phase separation. The 

Rafferty and Koenig [12] also calculated the diffusion coefficient from FT-IR imaging spectra. In a Fickian system, the position d of the penetrant front versus time can be described by the equation 

By combining Equation 9.7 with Equation 9.9, the following relationship is obtained  

In Fig. 33 the interference patterns at a fluence of 250 mj cm-2 with the surface configuration are shown as a function of the delay time. It should be 

In Fig. 36, time-resolved transmission and reflectance are shown for a flu-ence of 250 mj cm2. The reflectance starts to decrease and recovers to some extent from the onset of the excimer laser pulse, whereas the transmission slightly increases initially, followed by a gradual decrease. If the darkening was caused by light deflection or scattering by ejected gas or bubbles formed 

A slight initial expansion of the film and darkening of the irradiated film surface are observed prior to ablation for both fluences (250 and 60 mj cm 2, shown in Fig. 37b). Ablation of the film starts, depending on the fluence, at a later time. The ending of the ablation process is also affected by the applied laser fluence. Ablation stops at +80 ns, which coincides almost with the end of the excitation laser pulse for 250 mj cm-2, while it continues until +140 ns for 60 mj cm 2 (Fig. 37d). The fluence-dependent ablation dynamics indicates that not only photochemical reactions but also pho-toinitiated thermal reactions are involved in the ablation process of the triazene polymer film. 

The following isomerization reactions have been investigated 

Previous studies have shown that the inclusion of nonlocal corrections are mandatory to obtain reliable energetical parameters even in the reactions energy profiles [35]. For this reason we report only results obtained at nonlocal levels.  

The results for each of the five reactions will be discussed below  

All methods predict that the HCN isomer is the most stable. NLSD energy difference between the two isomers (32.2 kcal/mol) agrees well with previous theoretical data [20,36,37]. 

In particular, the better agreement occurs with HFS (29.8 kcal/mol) [20], with MP3 (35.4 kcal/mol) [36] and SDCI (34.9 kcal/mol) [37] correlated methods. 

Synthesis of organocyclosiloxanes with a known arrangement of functional groups at 

The synthesised siliconorganic compounds were investigated using by functional and elementary analysis, molecular mass determination, IR and NMR spectra data [7]. Yields and some physical-chemical properties of synthesised organocyclosiloxanes are presented in Table 6.1. 

The and NMR spectra of organodichlorosiloxymethylcyclotetra(penta)siloxanes were studied at room temperature. The NMR spectra of cyclic part in methylcyclosiloxanes have been studied previously [11]. 

The resonance signals of other methyl groups of a cyclic part of the compound VII are represented as two groups of lines with a ratio of integral intensity of 2 4. 

For the synthesised chloroorganosiloxymethylcyclosiloxane materials mass spectrometry investigation have been carried out. Mass spectra of the compounds points to the presence in the molecules of fragments, correspondingly determined to distinctive structural elements and does not contradict the suggested structures. 

Mechanical properties of polymer composite systems determine their actual potential in numerous applications, especially in 

This increment in tensile strength of the Eulaliopsis binata fiber-reinforced composites can be attributed the strong reinforcing effect of the fibers used as the reinforcement in the polymer matrix. 

The term dispersahility of CNT materials describes the simphcity to individualize as-produced primary CNT agglomerates into their smallest units, 

MWCNTs. For FutureCarbon MWNT and Nanocyl NC7000, a 2 min sonication time at 40 W is sufficient to generate low and furthermore constant transmission values and thus stable dispersions. However, the dispersions containing Baytubes Cl SOP and Graphistrength ClOO require a 10 min sonication before the transmission values achieve constant low values characteristic for stable dispersions. 

The results of CSA show that, depending on the CNT material, different energy inputs are needed to achieve stable dispersions. In addition, based on the calculated average particle diameter compared with the CNT diameter, differences in the ability to individualize the CNT agglomerates into single tubes can be derived. 

Ultrasonic treatment time (min) z-Average hydrodynamic particle diameter dh,z ave (DLS) (nm) 

PA12+2 % FutureCarbon MWNT (A =0.3% 5 jm) PA12+2 % Graphistrength C100 (Aa=3.1 % 5jjm) 

The nitridation imder ammonia of the yellowish PAIC compacts leads to the formation at 1000°C of white, crack-free amorphous SiAlON pellets with a linear shrinkage of 20%. After an additional pyrolysis step under flowing nitrogen at 1500°C the amorphous samples convert into microcrystalline pSiAlON monolithic components with a further linear shrinkage of 20%. 

Monolithic pSiAlON ceramics obtained at 1500°C are 85% dense, according to the porosity measurements. The results of the mechanical characterization performed on samples pyrolyzed at 1300°C and 1500°C are reported in Table 3. 

This work his clearly shown, for the first time, that the direct pyrolysis of partially cross-linked pre-ceramic bodies can be applied for the processing of monolithic ceramics even when a reactive pyrolysis process is used. 

Homopolymerization of monomer I or its copolymerization with 2-hydroxy ethyl methacrylate or 3-hydroxypropyl methacrylate gave the frist series of 

Water absorption studies show that homopolymers II do not absorb moisture (to the nearest 0.1 % by weight), which is consistent with reported data on related polymer. Copolymers II absorb water in the range 0.6-5.3 wt%. 

Acknowledgments We hereby acknowledge the financial support provided to Maria Bruma by the Robert A. Welch Foundation, Houston, Texas, USA (Grant AI-0524). Our thanks also go to Central Glass Company, Japan, for the generous supply of HFAF, and to Mr. Rock Rushing from Texas Research Institute, Austin, Texas, USA, for conducting the thermal analyses. 

Sreenivasulu Reddy, P. Cassidy, and J. Fitch, Polym. Preprints 34, 4173 (1993). 

Enhanced Thermal Conductivity of Polymer Composites Filled with 3D Brush-Like AIN Nanowhiskers by Combustion Method 

Polymer-matrix composites have been used as one of the most common packaging materials for encapsulating a variety of electronic components for dissipating heat [14]. In this section, 3D AlN nanowhiskers with brush-hke structure were filled into the polymer matrix to enhance its thermal conductivity. The 3D brush-hke AlN fiUers were fabricated by CS process [7a], as iUustrated in Section 3.2. The use of AlN as a filler candidate to enhance the thermal conductivity of the polymer is attributed to its attractive properties such as high thermal conductivity, high electrical resistivity, and good chemical stabihty with polymers [1]. To explore the promoting effect of the 3D brush-hke AIN fillers on thermal conductivity, three types of AIN fillers with different brush-hke filler aspect ratio were added into polymer matrix to fabricate a series of composites and their thermal conductivities were measured. The results demonstrated that the 3D brush-hke AIN nanowhiskers fillers can effectively enhance the thermal conductivity of the polymer composite. 

1 Ten sile B ehavior of Reinforcement Components Flax Tow Scale 

The first visual inspection of rack 2 was conducted after one month of exposure to the basin water. Each inspection was carried out after withdrawing the rack from the pool for a very short time. No pitting corrosion was observed on any of the coupons. However, some discoloration of the coupons was 

Water coupons were collected weekly and their pH and conductivity were measured, along with anions such as chloride, sulphate, nitrates and nitrite. The data obtained during 1998-1999 are given in Table 10.2. 

1998-12-15 61 Corrosion not observed, all coupons sUghtly bright in colour 

1999-06-15 243 No pits on coupons, some coupons dull in colour 

1 Thickness vs. Strip number, gasoline tank, 55 years. 

2 Study of mild steel corrosion in petroleum distillates 

In order to define the reasons and mechanism of steel corrosion in petroleum products, experiments were done with mild steel coupons in mixtures of distillates and water, under laboratory conditions. After exposure of the coupons in the mixtures during 7 days of intensive agitation, corrosion rates and form were determined. The results show that the critical concentration of water 

There is a correlation between the corrosion rate of the steel and the water concentration in the gasoline. A similar phenomenon was found in mixtures of naphtha and kerosene with water. The critical concentration of water in gasoline is 200 ppm, in naphtha it is 1000 ppm The general corrosion rate in the pure (without water) gasoline, naphtha and kerosene is 0.002-0.004 mm/year. Injection of the critical water content into gasoUne, naphtha and kerosene results in a drastic increase of the general corrosion rate to 0.6-0.8 mm/year. 

Feather fiber Maximum length (cm) Average denier g/9000m) Average tenacity (g/den) Average strain (%) Average modulus (g/den) 

Yarn type Linear Average Average Average 

7 70% nylon/30% feather fiber yarn, depicting feather fibers protruding from yarn. 

Fabric type Thickness (mm) Intrinsic thermal conductivity 

Due to the small quantities of yam spun, only a limited amount of fabric could be produced. Therefore, the yams were knit into fabrics and characterized in terms of heat retention. Based on nonwoven fabric experimentation, it was thought that the presence of turkey fibers in the fabrics would increase their heat retention. However, based on the test results, expressed in Table 11.3, it is clear that although there is some increase in the thermal retention of the fabrics with an increase in turkey fibers, the increase is not significant. Part of the increase in thermal retention could be due to the increased surface texture of the yams containing turkey fibers. As mentioned previously, and depicted in the figures, some of the turkey fibers protruded from the surface of the yam, in effect increasing the hairiness of the yam, which could have aided in heat retention of these fabrics. 

The IR spectra of each salt were taken in KBr pellets using a Varian 640 FT-IR spectrometer. 

To establish if the Dy salt contained the appropriate anion, the infrared spectra of the dysprosium and sodium salts were measured. The results are given in Table 6.1 with the bands assigned to the anion in the spectra of both salts. 

TABLE 6.1 Common Bands in the Infrared Spectra of Dysprosium Dicarboxylates and Sodium Carboxylates 

The infrared spectra of all the Dy dicarboxylates had bands between 3200 and 3500cm and between 1600 and I630cm, confirming that they are hydrates [12]. 

TABLE 6.2 Dy Mossbauer Spectral Parameters of the Dysprosium Dicarboxylates  

The coupling reaction was completed in 1 h at room temperature in THF in the presence of 1 mol% Pd[P(Ph3)]4. As is typical, an acidic woricup procedure gave rise to the 5-(4-bromophenyl)-2-furaldehyde (b) in 89% isolated yield. Meanwhile, a protected furaldehyde (a) was obtained from the workup procedure using ammonium chloride in excellent yield. 

The reaction proceeded smoothly at room temperature and was completed in 30 min. Even though the formation of the cross-coupling product was 

In conclusion, facile synthetic routes for the preparation of a wide range of 5-substituted 2-furaldehydes are possible. They were accomplished through either Pd-catalyzed cross-coupling reaction of various aryl- and heteroaryl-zinc halides with 5-bromo-2-furaldehyde (route A) or utilization of a new organozinc reagent, 5-(l,3-dioxolan-2-yl)-2-furanylzinc bromide 1, which was 

Calculations were stopped when the core or void disappeared (z = 0 or x = z). 

According to the analysis of Alivisatos et al. [5], the resulting radius of the final void is determined only by the ratio of difiusivities and by the stoichiometry of 

1/2) points - numerical criterion obtained by the solution of Equation 7.114 

If necessary, we can also calculate the absolute rate of void formation in real time. Indeed, we can deduce two expressions for the parameter B2. First, from the set of Equations 7.103, we obtain 

The formation of a hollow nanoshell is analyzed by taking into account the competition of three factors  

Herein, we discuss the synthesis of the first PFS block copolymers with a water-soluble polyacrylate coblock (3) by using an anionic ROP followed by anionic polymerization of dimethylethyl methacrylate, as well as well-defined ABC triblock copolymers (4) conceptually derived from the PFS- -PDMS system where a short, amorphous atactic polyferrocenylphenylphosphine (PFP) block is also attached to the PFS segment. The self-assembly behavior of these two types of novel block copolymers were investigated either in water or in hexane. 

GPC characterization gave rise to a monomodal trace and a detected increase in Mn fi om 2800 to 11,000, suggesting a high efficiency for the crossover initiation and no contamination by either PFS or PDMAEMA. As excess KH was used, file possibility existed that PDMAEMA homopolymer might have been present in file 

From the optical images it was possible to estimate the average radius of the spherulites for some of the samples, as reported in Table 6.3. For the samples solidified at the highest cooling rates, it was not possible to identify clear structures to be measured via optical images. 

Reproduced with permission from F. De Santis and R. Pantani, The Scientific World Journal, 2013, Article ID 354093. 2013, Hindawi Publishing Corporation [50]  

In order to fully characterise the morphology of the samples, FTIR analysis was carried out. 

Changes in the chemical structure of polymeric materials, induced by degradation processes which occur over the entire life cycle, can usually be investigated using vibrational spectroscopic techniques, such as FTIR and Raman spectroscopy. 

For a quantitative determination of the crystallinity degree, the FTIR absorbance spectra were analysed applying Lambert and Beer s law to selected peaks [55]. 

General review about conversion of carbonyl compounds to alkynes Habrant et al. [60]. 

The measurements done on the compressed yams are presented in Table 10.4. The glass fiber is easily deformed under compression to reach a high aspect ratio. 

The pultmsion of preform no. 1 was early intemipted owing to jute/PLA MEY breakage inside the pultmsion die when the L thickness was reduced from 6.7 to 6.1 mm. The pultmsion of preform no. 2 also intermpted for the same reason when the I thickness at exit was reduced to 4.0 mm The pultrusion no. 3 and 4 were performed without problems with a final L thickness of 3.2 mm. In both experiments, the closing of the dies was stopped because of apparent jute/PLA braiding yarn breakage that was observed on the beams after the die exit Table 10.5 shows all the measurements of the beams after pultrusion. 

In an attempt to understand the breakage of the preform no. 1 and 2, useful braid and beam dimensions can be calculated from the braid model presented here and are presented in Table 10.6. The braid angle and braid thickness are 

Numbers Die exit Die exit Pitch of Thickness L thick- area surface fibers (mm) 

NumbersLayer Braid Braid Consol. ComposIteAvallable Layer DIeexItFIber position angle thicknessbrald ratio width In consolldatedfill volume (°) (mm) thickness die (mm) width ratio content 

Reprinted from Carbohyrate Polymers, 98, M.K. Mohamad Haafiz, Azman Hassan, Zainoha Zakaria, I.M. Inuwa, M.S. Islam, M. Jawaid, Properties of polylactic add composites reinforced with oil palmbiomass microcrystalline cellulose, 139—145, Copyright (2013), with permission from Elsevier. 

MCC as reinforcement in poly(3-hydroxybutyrate-co-3-hydroxyvalerate), and as reported by (Zhuayjuljit et al. (2010) when they studied the effect of MCC-fiUed poly(vinyl chloride) film prepared fi om cotton-fabric waste. 

It is interesting to note fliat at T50 and maximum decomposition (Tmax) of P-CNWs shift to high temperature as compared to the P-MCC at similar loading. This behavior is probably due to die higher decomposition temperature of CNW as compared to 

The author M.K. Mohamad Haafiz would like to thank University Sains Malaysia (USM), Ministry of Higher Education Malaysia (KPT), and Research University Grant (05H22 sub-code QJl 30000.2509.05H22) for financial support. 

The good agreement between He activation, where only a 0.044 g/cm layer 

The main advantage of this method is that it is purely instrumental. 

Comonomer g Comonomer/Content mole% wt% Yield g Conv. % Viscosity at cone. 0.50% Viscosity at cone. 1.00% 

The Brookfield viscosities of the copolymers of 2 and 6 are roughly comparable but in this case, the hydrophobic group of the comonomer 2 only contains 4 C atoms. 

As shown above, the level at which the fluorocarbon-containing groups appears to be effective in the copolymers is much less than that for the lauryl 

Sample Comonomer mole% wt% Conversion % Brookfield Centipoise (1.0%) Viscosity (0.50%) 

The data in the Tables are also plotted in Figs. 7.2 and 7.3 and show the occurrence of maxima of the Brookfield viscosity of 0.5 wt% solutions at constant (0.40 sec ) shear rate as a function of comonomer content. 

5 Diffusion Path of Oxide Ions in an Oxide Ion Conductor, Lao.64(Tio.92Nbo.o8)02.99, with a Double Perovskite-Type Structure [11] 

Combing with Light Creating Patterned, Defect-Free Thin Films 

By observing the evolution of the structure as the light is moved over the sample, we see that the lamellar domains within the F i region align perpendicular to the F2 boundary and the structure becomes more spatially regular In effect, the light acts as a comb that straightens out the domains as it is passed over the 

There are at least two separate phenomena which contribute to the extrusion problem of compounds containing a high amount of silica one is poor dispersion or a poor wettability of silica with NR. The other is a gel or long-chain-branch formation involving the coupling agent. 

It was found that the silica filler Ultrasil VN3 Sp (spray-dried precipitated silica) even with the coupling agent was more difficult to disperse in NR than the carbon black NllO in NR. 

Reprinted with permission from N. Nakajima, W. J. Shieh and Z. G. Wang, International Polymer Processing, 1991, 6, 4, 290. Copyright 1991, Hanser Publishers. 

Together with a large effective volume of the unbroken agglomerates the poorly dispersed filler particles perhaps interfere with each other like a log jam. This is probably why the poorly dispersed compound is stiffer. 

To test this parallel algorithm, we have studied a system of a single n-hexane molecule in the zeolite Silicalite. Details about the model we used can be found in appendix A. Our simulation code was written in FORTRAN77 cind peirallelized using MPI [98]. The following machines were used to test our parallel CBMC algorithm  

Sun Enterprice 3000 machine (emerald.epcc.ed.ac.uk) with 4 x 250 MHz UltraSPARC CPU s and 1 Gbyte shared memory. MPICH-1.1.1 [99] was used as communication library. 

IBM RS/6000 SP (isis.sp.sara.nl) with 76 nodes and 512 MB distributed memory per node. MPI-F was used as a communication librcuy. 

Cluster (24 nodes) of PC s equipped with Intel Pentiumll 350 MHz processors and 128 MB per node running Redhat Linux 5.2 [100]. LAM 6.1 [101] was used as a communication library, the options [—O — c2c — nger] were used for fast communication. The PC s were connected using a 100 Mbit Full-Duplex Ethernet network and a 3Com SuperStack II Switch 3300. See ref. [102] for more information about this computer. 

1 Preparation of Liposomes Linked with Time-release Surface PEG 

Liposome formulation prepared from SHz, DPPC, cholesterol (16 44 40, molar ratio) resulted in a fine dispersion. In this study, we did not determine if the hydrazide groups were exposed on the liposome surface. However, we did confirm that SHz alone could not by a fine dispersion (i.e. micelles) 

On the basis of these results, the progressive hydrazo bond formation introducing MPEG-CHO to the liposome surface was estimated by the partition measurement. The effects of different reaction conditions such as temperature, time, nominal concentration and molar ratio of the liposomes over MPEG-CHO, on the partition coefficient of MPEG-SHz liposomes were investigated (data not shown). It was found that the conditions for hydrazo bond formation between SHz liposomes and MPEG-CHO could be optimised (as in MATERIALS AND METHODS). 

Changes in the physicochemical properties of MPEG-SHz liposomes incubated in PBS at 37 C were evaluated with time, and compared with those of liposomes with stably linked PEG, namely, stabilised MPEG-SA liposomes and MPEG-DSPE liposomes. The lipid composition and linkage between PEG and the liposome surface of the liposomes tested here are shown in Table 1. 

Liposomes Linked With Time-Release Surface PEG 

In the whole range of thin electrolyte film thicknesses investigated (i.e., thicknesses equal to or less than 300 (tm), the general shape of the experimental impedance diagrams was changed. As a first approximation, they can be described by a combination of a 

Straight line in the high frequencies followed by a capacitive arc in the low-frequency domain, showing behavior quite similar to that predicted by one-dimensional spatially restricted diffusion models. However, several significant differences exist between the experimental (Figs. 23, 24) and the theoretical (Fig. 20) impedance diagrams calculated from (29). First, whatever the range of electrolyte film thicknesses, the one-dimensional spatially restricted diffusion model predicts a decrease of the low-frequency limit of the real part of the impedance as the electrolyte film thickness decreases 

The use of an accurate experimental device allowed the measurement of the electrochemical impedance corresponding to the diffusion of ferrocyanide ions on a large disk electrode in a cylindrical 

However, to fit quantitatively the diagrams and to further explain the additional time constant evidenced experimentally in a very low frequency range (frequencies lower than 1 mHz), the two-dimensional character of the mass transport should be taken into account. 

Density-Functional Theory in External Electric and Magnetic Fields 

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RESULTS AND DISCUSSION Structure factors and stability of Zintl ions... 

Our micellar models show unusually high catalytic activities as compared with other related model systems. Foregoing results and discussions may be summarized by referring to a generalized mechanism of catalysis shown in Scheme 5. 

The majority of researchers, however, are inclined to believe that the tantalum reduction process takes place in a single step. Experimental results and discussions confirm that tantalum is reduced from fluoride, fluoride-chloride and oxyfluoride melts containing K2TaF7, via a single stage in which five electrons are transfered [546 - 548] ... 

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