Results and Comparison with Experiment

Yoon, D. Y, and Flory, P. J., Conformational rearrangement in the nematic phase of a polymer comprising rigid and flexible sequences in alternating succession II. Theoretical results and comparison with experiments, MRSSymp. Proc., (Adams, W. W, Eby, R. K., and McLemore, D. E., Eds.) 134, 11-19 (1989). 

S. M. Feinberg, Heterogeneous methods of reactor calculations. Survey of results and comparison with experiments. Proceedings of the International Conference on the Peaceful Uses of Atomic Energy, vol. 5, p. 669, United Nations, New York, 1956. 

S. M. Feinberg, Heterogeneous Methods for Calculating Reactors Survey of Results and Comparison with Experiment, Proc. Intern. Conf. Peaceful Uses of Atomic Energy Geneva vol. 5, 1955, P/669, pp. 484-500. 

III. THEORETICAL RESULTS AND COMPARISON WITH EXPERIMENTS A. Scattering by Polyatomics... 

I should mention the convention that in electromagnetic studies we write oscillating fields as (e.g.) E = Eq expfjujf) rather than E = Eq cos(ju)f). There is nothing sinister in this—it just makes the maths simpler. A laboratory electric field is the real part of E = Eq exp(jujr), and so we have to remember to take the real part of any result before comparison with experiment. 

The remainder of this contribution is organized as follows In the next section, the connection between the experimentally observed dynamic Stokes shift in the fluorescence spectrum and its representation in terms of intermolecular interactions will be given. The use of MD simulation to obtain the SD response will be described and a few results presented. In Section 3.4.3 continuum dielectric theories for the SD response, focusing on the recent developments and comparison with experiments, will be discussed. Section 3.4.4 will be devoted to MD simulation results for e(k, w) of polar liquids. In Section 3.4.5 the relevance of wavevector-dependent dielectric relaxation to SD will be further explored and the factors influencing the range of validity of continuum approaches to SD discussed. 

Experimental Results and Comparisons with the Classical Lipid Barrier Model. Some typical experimental data are presented in Figure 1 for the transport of g-estradiol. In each of the experiments a lag-time of 1.5 to 2.5 hours were followed by linear steady state fluxes. The effective permeability coefficient, Peff> was calculated from such data using Equation 1 under sink conditions (i.e., Cj/K Cr/Kr where, Kj is the partition coefficient between membrane and donor phase and Kr the partition coefficient between membrane and receiver phase.)... 

Figure 4.7. Simulation Results by Mujtaba (1989) and Comparison with Experiment and Simulation of Nad and Spiegel (1987)...

For the first experiments carried out on the oxidation of CH3COOD by OH radicals, a branching ratio of (36 20) % has been determined for the D-atom abstraction channel. These experiments have revealed several difficulties in the analysis of the results and comparison with literature data because of the unknown reaction mechanisms and kinetics involving deuterated compounds. Additional experiments are necessary to resolve these difficulties. 

Some of the earliest potentials computed by the SRS variant of SAPT were for Ar-H2 [149] and for He-HF [150,151]. An application of the latter potential in a calculation of differential scattering cross sections [152] and comparison with experiment shows that this potential is very accurate, also in the repulsive region. Some other SAPT results are for Ar-HF [153], Ne-HCN [154], CO2 dimer [155], and for the water dimer [129,156]. The accuracy of the water pair potential was tested [130,131] by a calculation of the various tunnehng splittings caused by hydrogen bond rearrangement processes in the water dimer and comparison with high resolution spectroscopic data [132,133]. Other complexes studied are He-CO [157,158], and Ne-CO [159]. The pair potentials of He-CO and Ne-CO were applied in calculations of the rotationally resolved infrared spectra of these complexes measured in Refs. [160,161]. They were employed [162-165] in theoretical and experimental studies of the state-to-state rotationally inelastic He-CO and Ne-CO collision cross sections and rate constants. It was reaffirmed that both potentials are accurate, especially the one for He-CO. 

The values of the force field parameters need to be adjusted to ensure that the coarse-grained model gives reasonable results in comparison with experiment. Tables 4, 5, and 6 show the values of C, and e obtained from the PMFs for the 210 bead-bead pairs. Here, we select the osmotic second virial coefficient (B22) of lysozyme as the reference property because it well represents the strength of lysozyme-lysozyme interactions in a solution. Lenhoff and his colleagues [41 14] measured B22 for lysozyme in a variety of solutions. Lysozyme is expected to have a positive B22 in water because it is positively charged. Their data indicate that B22 of lysozyme in water at pH 7 is around 5 x 10 mol rnl/g. ... 

Predicted results of the composite model and comparison with experiments... 

In this section, we review the results of calculations and comparison with experiments for lanthanide hydrides. Although YH and ScH are strictly not lanthanide or rare-earth compounds, it is important to investigate these compounds as well to compare and contrast these compounds with their periodic analog, namely, LaH. For this reason we include some discussions on Sc and Y compounds. With the intent of demonstrating the effect of the lanthanide contraction, we also include the results of HfH and HfHj and compare them with ZrH and ZrHj. In each section, we briefly describe with acronyms the method of computations. The reader is referred to section 2.1.2 for their meanings. We also include the periodic trends within a group and emphasize any anomalies. 

Relativistic many-body perturbation theory has been applied to study the polarizabilities of the ions of the francium isoelectronic sequence.This approach, which adopts SOS expressions, decomposes the polarizability into an ionic core contribution, a counterterm compensating for excitations from the core to the valence shell, and a valence electron contribution. These calculations have presented benchmark results for comparison with experiment. A similar relativistic many-body perturbation theory study of the energies and oscillator strengths of the nsij2, npj, ndj, and nfj (n < 6) states of Li has been carried out and has enabled to evaluate the polarizabilities of its ground state. 

For nine thermodynamic states including the triple point of N2, experimental and MD computed t] and X are compared in Table 9.3. All the considered potentials give quite good results in comparison with experiment. However, the molecular potentials show better agreement in general. It appears that the thermal conductivity is much less... 

Though the present ab initio procedures provide highly accurate results, a comparison with experiment is inevitable. Such a comparison is very difficult because the geometry characteristics are not observable and their determination from the... 

Ideally, experiments and simulations should be performed simultaneously, and the results obtained should complement each other. The computer model for a basic configuration can be verified by comparison with experiment and then applied to more complex configurations. 

Next, Ah and Ad are written in terms of partition functions (see Section 5.2), which are in principle calculable from quantum mechanical results together with experimental vibrational frequencies. The application of this approach to mechanistic problems involves postulating alternative models of the transition state, estimating the appropriate molecular properties of the hypothetical transition state species, and calculating the corresponding k lko values for comparison with experiment.""- " "P... 

In table 2 and 3 we present our results for the elastic constants and bulk moduli of the above metals and compare with experiment and first-principles calculations. The elastic constants are calculated by imposing an external strain on the crystal, relaxing any internal parameters (case of hep crystals) to obtain the energy as a function of the strain[8]. These calculations are also an output of onr TB approach, and especially for the hep materials, they would be very costly to be performed from first-principles. For the cubic materials the elastic constants are consistent with the LAPW values and are to within 1.5% of experiment. This is the accepted standard of comparison between first-principles calculations and experiment. An exception is Sr which has a very soft lattice and the accurate determination of elastic constants is problematic. For the hep materials our results are less accurate and specifically in Zr the is seriously underestimated. ... 

No extensive comparison with experiment to test the values in Table IV will be made. The close agreement between the purely theoretical and the experimental results in the case of helium and neon allows one to place confidence in the R values for ions with these structures and the same remark applies with less force in the case of the argon structure, where only a small empirical correction was introduced. It is interesting to note that the theoretical values 3-57 and 6-15 for the rubidium and the caesium ion agree very well with the experimental ones, 3-56 and 6-17 (Table III), which were not used at all in the evaluation of the empirical corrections for these structures. Finally, we may mention that our values agree in general with those of Fajans and WulfE.i obtained by them from the experimental R values for salt solutions by the application of only the simplest theoretical considerations. 

The two computational methods, CMS-Xa and LCAO B-spline DPT, for now provide consistent, comparable results [57] with little to choose between them in comparison with experiment in those cases presented here (Sections I.D. 1. a and I. D.a.2). The B-spline method holds the upper hand aesthetically by its avoidance of a model potential semiempirically partitioned into spherical atomic regions. More importantly it olfers greater scope for future development, particularly as the inevitable increases in available computing power open new doors. 

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