Poly Carlo method

RipoU D R and H A Scheraga 1988. On the Multiple-Mirumum Problem in the Conformational Anal of Polypeptides. II. An Electrostatistically Driven Monte Carlo Method Tests on Poly(L-Alani Biopolymers 27 1283-1303. 

N 051 "Conformational Statistics of Short Chains of Poly(L-alanfne) and Potygfycine Generated by Monte Carlo Method and the Partition Function of... 

Allowing for rotation about the Ca—C bond (/.e., variation of ijr) and for some degree of freedom about the peptide bond [i.e., small variation of ro), the characteristic ratios of the form / (crs) and form II [trans) poly(L-proline) chain are calculated by a Monte Carlo method in which the conformational energies are used as weighting factors. The Monte Carlo method enabled short-range interactions (beyond those involved in a single residue) to be taken into account. 

Many computational studies of the permeation of small gas molecules through polymers have appeared, which were designed to analyze, on an atomic scale, diffusion mechanisms or to calculate the diffusion coefficient and the solubility parameters. Most of these studies have dealt with flexible polymer chains of relatively simple structure such as polyethylene, polypropylene, and poly-(isobutylene) [49,50,51,52,53], There are, however, a few reports on polymers consisting of stiff chains. For example, Mooney and MacElroy [54] studied the diffusion of small molecules in semicrystalline aromatic polymers and Cuthbert et al. [55] have calculated the Henry s law constant for a number of small molecules in polystyrene and studied the effect of box size on the calculated Henry s law constants. Most of these reports are limited to the calculation of solubility coefficients at a single temperature and in the zero-pressure limit. However, there are few reports on the calculation of solubilities at higher pressures, for example the reports by de Pablo et al. [56] on the calculation of solubilities of alkanes in polyethylene, by Abu-Shargh [53] on the calculation of solubility of propene in polypropylene, and by Lim et al. [47] on the sorption of methane and carbon dioxide in amorphous polyetherimide. In the former two cases, the authors have used Gibbs ensemble Monte Carlo method [41,57] to do the calculations, and in the latter case, the authors have used an equation-of-state method to describe the gas phase. 

D. R. Ripoll and H. A. Scheraga, Biopolymers, 27, 1283 (1988). On the Multiple-Minima Problem in the Conformational Analysis of Polypeptides. II. An Electrostatically Driven Monte Carlo Method—Tests on Poly(l-Alanine). 

S. Premilat and J. Hermans, /. Chem. Phys., 59, 2602 (1973). Conformational Statistics of Short Chains of Poly(L-Alanine) and Poly(Glycine) Generated by Monte Carlo Method and the Partition Function of Chains with Constrained Ends. 

RipoII, D. R., Scheraga, H. A. (1988) On the multiple-minima problem in the conformational analysis of polypeptides. II. An electrostatically driven Monte Carlo method. Tests on poly(L-alanine). 

Monte Carlo Studies in Polyelectrolyte Solutions Structure and Thermodynamics on Monte Carlo studies in polyelectrolyte solutions structure and thermodynamics, this chapter discussing about, Monte Carlo studies of polyelectrolytes, theoretical approach of Monte Carlo studies, application level of Monte Carlo in polyelectrolyte, authors of this chapter are also trying to discuss more with many topics, such as coarse-grain model for poly electrolyte and small ions, ideal gas and excess contribution to the partition function of the system, metropolis Monte Carlo method, Monte Carlo trial moves, conformational and persistence length of a single polyelectrolyte chain, counterions condensation and end-chain effects and morphology of polyelectrolyte complex. 

Pollock et al.(12) have also exploited the fact that poly dispersity index is a function of C2 only in a study utilizing a Monte-Carlo simulation technique to compare error propagation in the method of Balke and Hamielec to a revised method (GPCV2) proposed by Yau et al. (13) which incorporated correction for axial dispersion. 

The simulation was based on the 5-state RIS model mainly because it is, at the moment, the best statistical description of atactic poly(propylene). It should be borne in mind, however, that the ab initio simulation technique is not restricted to RIS models. Any model with sufficient predictive power may be used as a basis for the simulation The conformational (or more generally geometric) statistics may be replaced by the results of a molecular dynamics or Monte Carlo study, or any other method. Within computer time limitations, the relevant geometries may be fed into Eq. 3.15 and used as a basis for the quantum chemistry calculations. 

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