Field-theoretic simulations of polymer solutions: Finite-size and discretization effects

TitleField-theoretic simulations of polymer solutions: Finite-size and discretization effects
Publication TypeJournal Article
Year of Publication2005
AuthorsAlexander-Katz, A, Moreira, AG, Sides, SW, Fredrickson, GH
JournalJournal of Chemical Physics
Volume122
Issue1
Date Published2005/01/01/
Abstract

In this work we analyze the finite-size and discretization effects that occur in field-theoretic polymer simulations. Following our previous work, we study these effects for a polymer solution in the canonical ensemble confined to a slit (with nonadsorbing walls) of width L, and focus on the behavior of two quantities: the chemical potential mu, and the correlation length xi. Our results show that the finite-size effects disappear for both quantities once the lateral size of the system L is larger than similar to2xi. On the other hand, the chemical potential is dominated by the lattice discretization Deltax. The origins of this dependence are discussed in detail, and a scheme is proposed in which this effect is avoided. Our results also show that the density profiles do not depend on the lattice discretization if Deltaxless than or similar toxi/4. This implies that the correlation length xi, extracted from the density profiles, is free of lattice size and lattice discretization artifacts once Lgreater than or similar to2xi and Deltaxless than or similar toxi/4. (C) 2005 American Institute of Physics.