Related Experiment Video
Updated: Aug 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Field-theoretic simulations of polymer solutions: finite-size and discretization effects
Alfredo Alexander-Katz1, André G Moreira, Scott W Sides
1Physics Department, University of California, Santa Barbara, CA 93106, USA.
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 approximately 2xi. 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 Deltax < approximately xi/4. This implies that the correlation length xi, extracted from the density profiles, is free of lattice size and lattice discretization artifacts once L is > approximately 2xi and Deltax < approximately xi/4.
Related Concept Videos
Determination of Molar Masses of Polymers I
Fluid Mosaic Model

