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.
In this paper Monte Carlo simulations of two polymer systems are presented. The first system is a single polyion near the plane charged wall of the same sign with presence of counterions. The interest in studying this system is stimulated by experiments on binding of negatively charged DNA deposited on the negatively charged substrate. [1] The second system contains two non-charged polymer chains with attractive or repulsive intrachain interaction and attraction between chains in both cases. Treatment of this system is aimed at further simulation of a system of polyions as the next step. In both cases the continuous and discrete models of chains were considered and Monte Carlo simulation method within Wang-Landau algorithm was used. It allowed to obtain the energy-distribution functions that in its turn made it possible to calculate various thermal properties of the systems in a wide temperature range: thermodynamic quantities and structural characteristics (root mean-square radius of gyration, root mean-square distance between the centers of mass of two polymers).
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