CBMC

In 1985, Baumeister et al. [113] presented the crystal structure of 4-cyano-phenyl-tran5-4 -[(trfln5-4-n-butylcyclohexyl)methyl]cyclohexanoate (CBMC). The molecular structure of this compound is shown in Fig. 22. The molecules... 

Fig. 3.13. Comparison of the number of successful MC-moves between the CBMC and the Par Rot algorithm in dependency of the cut depth for a system of 10 C71 at density 0.7 g/cm3 in a NpT-simulation of 3 x 106 MC steps...

Figure 13.3 Comparison of experimental and CBMC simulations for adsorption of/-butane over MFI [6],...

Figure 13.6 CBMC simulations for linear and branched hexane adsorption over AFI [6].

Often the ratio of Henry coefficients, related to adsorption at zero loading, is used for predicting the selectivity of adsorption for mixtures. The ratio of Henry coefficients for linear and mono-branched alkanes with carbon number n = 5-8 are summarized for various zeolites in Figure 13.10 [15]. The Henry coefficient ratios were 1 for FAU, 2 for BEA, MOR and MFI, 6-9 for TON and 10-14 for MTT. Interestingly, CBMC simulations suggest that the ratio of Henry coefficients, actu-... 

Figure 13.11 CBMC simulations of adsorption isotherm (a) and adsorption selectivity (b) for a 50 50 mixture of n-hexane and 3-methylpentane over MFI at 362°K [6].

Figure 13.30 The Gibbs free energy of formation (CBMC calculations) for branched decane isomers relative to linear decane over various framework types [70],...

Schenk M. et al, Sep. of alkane isomers by exploiting entropy effects during adsorption on silicalite-1 a CBMC simulation study. Langmuir 17 (2001) pp 1SS8-1S70... 

The impact of the biased chain regrowth method on the efficiency of MC simulations depends significantly on the nature of the polymer models. Specifically, the ability of the CBMC method to generate unique low-energy... 

The JW procedure was used in an ESMC simulation study of 38- and 54-residue (210) lattice polypeptide models [19,22] described above. Figure 5 shows the computed entropy function and its standard deviations obtained by the ESMC method with the JW procedure (including also the CBMC technique). The standard deviations of the computed entropy func-... 

Figure 5. Relative entropy of a 38-mer (210) lattice protein model determined by the ESMC procedure with enhanced sampling procedures (including both the CBMC and jump-walking techniques). The inset shows the standard deviations of the computed entropy function.

The value of S(Q) at zero Q value cannot be determined experimentally on the same instrument that is used to measure diffusivities there are not enough points at small Q in Fig. 8b. However, the S(Q) scale, which is given in Fig. 8b in arbitrary units, can be renormalized. At infinite dilution, S(0) should be equal to one (hke in a gas), and sorption thermodynamics also imply that the thermodynamic correction factor should be equal to one, so that Eq. 38 will be fulfilled. On the other hand, at high concentrations, F increases while S(0) goes down. In Fig. 8b, r is equal to 6.6 for a concentration of 14 CF4 per u.c. so that S(0) should go down to 0.15. A more quantitative analysis has been recently performed for n-hexane and n-heptane in sihcalite [36] where the inverse of the thermodynamic factor, calculated from S(Q) was found to be in good agreement with configurational-bias Monte Carlo (CBMC) simulations. 

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