Comparison of calculated and experimental

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... 

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).)... 

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)...

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.

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 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... 

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. 

COMPARISON OF EXPERIMENTAL AND CALCULATED PROPERTIES FOR THE SYSTEM NaCl-HpO- TECHNIQUE OF CORREA AND VERA (7)... 

Example The positive-ion FAB spectrum of tetramesitylporphyrin, C56H54N4, in NBA matrix exhibits IVF and [M-i-H] ions (Fig. 9.8). [96] The presence of both species can be recognized by comparison of experimental and calculated M-i-1 intensity of the isotopic pattern. This difference can only be explained by assuming about 20 % [M+H]" ion formation. The diffuse groups of signals around m/z 900 reveal the formation of some adduct ions with the matrix, e.g., [M-i-Ma-i-H-HiO] at m/z 918. 

Table 10 Comparison of experimental and calculated AG values (kcal mol ) for substituent combinations R/R in dissociation reactions of dimers of substituted triphenylmethanes [30]. ...

Table 3 Comparison of experimental and calculated percentage fractional STD intensities for UDP-Gal/GalTl complex...

NUCLEATION RATE (experimental) x E-06 Figure 8. Comparison of experimental and calculated nucleation rates. 

The (Z) and (E) isomers of 4-benzylidene-2-phenyl-5(4//)-oxazolone and 4-(ot-phenylethylidene)-2-phenyl-5(47T)-oxazolone also show different behavior as far as dipole moments are concerned. The solution conformation of the phenyl group relative to the degree of substimtion and double bond stereochemistry has been studied by comparison of experimental and calculated values of dipole moments. ... 

FIGURE 10. Comparisons of experimental and calculated anti to equatorial isomer ratios... 

Figure 1. Comparison of experimental and calculated boiling points for 1 -propanol-water-ammonium chloride system. Experimental O.

Figure 5. Comparison of experimental and calculated electron emission rate constants for Cg and Cg. Experimental results are shown in solid circles connected by a dashed line. Rates are calculated using microcanonical statistical model for thermionic emission. Solid lines are results when ab initio vibrational frequencies are used. Dashed line (Cg only) is calculation in which the value of the lowest vibrational frequency in Cg was reduced by 30%.

Table I. Comparison of Experimental and Calculated Minimum Ignition Energies H Atmospheric Pressure and Room Temperature...

All of the parameters except N- and are determined by other observations. N. is determined by the area under the curve and o by the position of the Current peak. Comparison of experimental and calculated curves are shown in Figure 6. A better fit could be achieved by assuming a distribution of cross sections, but that did not seem justified. More experimental work is needed but the surface state analysis fits the available experimental observations in all essential details with reasonable values for N. and [Pg.112]

Flash pyrolysis in an argon matrix of allylethylsulfide afforded thioacetaldehyde characterized by comparison of experimental and calculated IR spectra182 (equation 98) (see Section II). 

Wetmore SD, Boyd RJ, Eriksson LA (1998a) Comparison of experimental and calculated hyperfine coupling constants. Which radicals are formed in irradiated guanine J Phys Chem B 102 9332-... 

Tables 24 to 26 show comparisons of experimental and calculated data for the various methods.

Fig. 5. Comparison of experimental and calculated values of mass transfer coefficient kl from Eq. (13). Symbols (see Table 1).

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