Entropy and Free Energy of a Polymer Chain from Dynamic Monte Carlo Simulations on the Lattice. An Extension of the Statistical Counting Method.

摘要

The main assumptions of the statistical counting (SC) method [D. Zhao et al., J. Chem. Phys. 104, 1672 (1996)] for the calculation of the conformational entropy of a chain modeled on the lattice are presented. The method is discussed in terms of its applicability to different physical systems and the integrity of results. Also, an extension of the SC method for the analysis of the statistics of some Verdier-Stockmayer algorithms in the Metropolis Monte Carlo simulation is proposed. The results of the application of this new method, named here as the micomodification probabilities (MMP) method, for the study of the effect of different solvent conditions, different types of geometrical constraints and deforming external forces on the free energy of a polymer chain, are presented. The use of the MMP method for the investigation of a charged polymer in the presence of other charged objects (ions, nanoparticles) is also reported.