Comparison of experimental and

A ll ide variety of thermodynamic properties can be calculated from compufer simulations a Comparison of experimental and calculated values for such properties is an important way in which the accuracy of the simulation and the underlying energy model can be quantified. Simulation methods also enable predictions to be made of the thermodynamic properties of V.stems for which there is no experimental data, or for which experimental data is difficult or impossible to obtain. Simulations can also provide structural information about the... 

Fig. 28. A comparison of experimental and predicted tensile failure probabilities for four graphites with widely different textures AGX, H-451, IG-110 and AXF-5Q.

In this equation, AH is not known, but Eucken (as quoted by von Stackelberg48) suggested, AH = 0, and comparison of experimental and calculated heats of hydrate formation30 certainly supports a low value of AH. The variation of the composition of a gas hydrate along the three-phase line ice-hydrate-gas will therefore be small. (The variation along the three-phase line hydrate-aqueous liquid-gas is larger, cf. Section III.C.(l).)... 

Fig. 1. Comparison of experimental and theoretical values of Mc at free-radical copolymerization of AAm with MBAA as a crosslinking agent CT — total concentration of monomers, C — that of MBAA C = 10 wt% (/), CT = 6.7 g dl-1 (2). From Baselga et al. [18]...

The recipe (5.58) is even more sensitive to the high-frequency dependence of kjj than similar criterion (5.53), which was used before averaging over kinetic energy of collisions E. It is a much better test for validity of microscopic rate constant calculation than the line width s j-dependence, which was checked in Fig. 5.6. Comparison of experimental and theoretical data on ZR for the Ar-N2 system presented in [191] is shown in Fig. 5.7. The maximum value Zr = 22 corresponding to point 3 at 300 K is determined from the rate constants obtained in [220],... 

This chapter has the following structure in Sect. 3.2 the common characteristics of experiments are discussed. Conditions that are needed for proper comparison of experimental and theoretical results are formulated in Sect. 3.3. In Sect. 3.4 the data of flow of incompressible fluids in smooth and rough micro-channels are discussed. Section 3.5 deals with gas flows. The data on transition from laminar to turbulent flow are presented in Sect. 3.6. Effect of measurement accuracy is estimated in Sect. 3.7. A discussion on the flow in capillary tubes is given in Sect. 3.8. 

TABLE VI. COMPARISON OF EXPERIMENTAL AND CALCULATED DEGREES OF POLYMERIZATION... 

Figure 8. Comparison of experimental and calculated weight fraction distributions for Run 2 ((0) Exp (---------) Micro- D (---) Micro (---) Seg)...

Fig. 7. Comparison of experimental and theoretical values of the cross-section for the double capture process.

Figure 7 Comparison of experimental and modeled potassium depletion in the soil close to a planar mat of rape roots for three soil levels. The modeled lines were calculated using the Barber-Cushman model. (From Ref. 104.)...

The current example illustrates PVDOS formulation as an effective basis for comparison of experimental and theoretical NIS data for ferrous nitrosyl tetraphe-nylporph3Tin Fe(TPP)(NO), which was done [101] along with other ferrous nitrosyl porphyrins. Such compounds are designed to model heme protein active sites. In particular, the elucidation of the vibrational dynamics of the Fe atom provides a unique opportunity to specifically probe the contribution of Fe to the reaction dynamics. The geometrical structure of Fe(TPP)(NO) is shown in Fig. 5.16. 

Beno, B. R., Houk, K. N., Singleton, D. A., 1996, Synchronous or Asynchronous An Experimental Transition State from a Direct Comparison of Experimental and Theoretical Kinetic Isotope Effects for a Diels-Alder Reaction , J. Am. Chem. Soc., 118, 9984. 

Although coherent control is now a mature field, much remains to be accomplished in the study of the channel phase. There is no doubt that coherence plays an important role in large polyatomic molecules as well as in dissipative systems. To date, however, most of the published research on the channel phase has focused on isolated atoms and diatomic molecules, with very few studies addressing the problems of polyatomic and solvated molecules. The work to date on polyatomic molecules has been entirely experimental, whereas the research on solvated molecules has been entirely theoretical. It is important to extend the experimental methods from the gas to the condensed phase and hence explore the theoretical predictions of Section VC. Likewise interesting would be theoretical and numerical investigations of isolated large polyatomics. A challenge to future research would be to make quantitative comparison of experimental and numerical results for the channel phase. This would require that we address a sufficiently simple system, where both the experiment and the numerical calculation could be carried out accurately. 

TABLE 34. Comparison of experimental and theoretical results of the thermochemical storage system for heating... 

Figure 3.49 Comparison of experimental and calculated data. (From Deev et al., 1978. Copyright 1978 by National Research Council of Canada, Ottawa, Ont. Reprinted with permission.)...

Table 3. Comparison of experimental and calculated equilibrium potentials for various gas environments and electrolyte compositions, 400 °C, relative to Ag/Ag+ reference. Results are reported on the basis of changes in the equilibrium potential relative to a base case of pure potassium pyrosulfate under an air environment.

Figure 8 Comparison of experimental and predicted Raman spectrum for thiophene-phosphole oligomer. Reprinted from Casado et al. [61], Figure 4, with permission from Elsevier. Copyright (2005).

Pan, Y. P. Daggett, V., Direct comparison of experimental and calculated folding free energies for hydrophobic deletion mutants of chymotrypsin inhibitor. 2 Free energy perturbation calculations using transition and denatured states from molecular dynamics simulations of unfolding, Biochemistry 2001,40, 2723-2731. 

Figure 6. Comparison of experimental (—) and theoretical (—) absorption spectra for the yellow solution. Peaks in the theoretical curve are due to contributionsfromchains of length I and are labeled with the appropriate 1. (Reproduced with permission from Ref. 21. Copyright 1982, American Institute of Physics.)...

Yang WJ, White HW (1982) Comparison of experimental and theoretical intensities of inelastic electron tunneling spectra for thiourea. Surf Sci 118 303-320... 

Figure 4. Comparison of experimental and calculated rates of heat release in four different experimental setups. Continued on next page.

Another investigation180 181 can be taken as a lesson about the borderline in elucidating structures by comparison of experimental and calculated IR spectra. In the hope that dibromoformoxime may give carboxime (isofulminic acid) (135) (the only missing member in the series 132-135) upon irradiation in a similar manner to the dehalogenation of diiodomethane (see Section m.B.l), we carried out such an experiment. At first glance it looked as if the anticipated reaction had occurred.180 It needed a lot of effort to show that in reality the photochemistry of matrix-isolated dihaloformoximes is very complex.181... 

As with (5.4), this holds for small changes in dip depth or aaL ff 1. Comparison of experimental and theoretical effective absorption path lengths for detection of atmospheric trace gases shows good agreement4, as discussed in Sect. 5.3. 

Figure 9.7 Comparison of experimental and calculated vapour pressures of benzene in benzene-rubber mixtures [7],...

Figure 9.12 (a) Enthalpy of oxidation of Lai xAxB03, 5 as a function of x. Open symbols represents values deduced from non-stoichiometry versus partial pressure isotherms. Closed symbols represent calorimetric values, (b) Comparison of experimental and calculated non-stoichiometry versus partial pressure isotherms [23], Reproduced by permission of the Royal Society of Chemistry. 

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