STUDY OF THE POLYMER INTERACTION WITH A SURFACE BY ENTROPIC SAMPLING
A. A. Yurchenko, M. A. Antyukhova, P. N. Vorontsov-velyaminov
Keywords: molecular simulation, polymers, small systems, lattice models, free energy
Pages: 1216-1223
Abstract
By means of a variant of the Monte Carlo method (entropic sampling within the Wang-Landau algorithm) the models of the interaction of a neutral polymer with a flat surface are studied. The method yields distribution functions over the energy and the distance from the polymer to the surface. Based on these distributions, excess entropies of the systems and their thermal properties are calculated: internal energy, heat capacity, average radius of gyration, average chain end-to-end distance, and average distance from the polymer to the surface. Continuous and lattice models are considered.
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