English

Application of Ewald summations to long-range dispersion forces

Materials Science 2009-04-17 v2 Statistical Mechanics

Abstract

We present results illustrating the effects of using explicit summation terms for the r6r^{-6} dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of long-range summations, even with a short ``crossover radius,'' yields results that are consistent with simulations using large cutoff radii. Simulations of SPC/E water demonstrate that the long-range dispersion forces are of secondary importance to the Coulombic forces. In both cases, we find that the ratio of box size LL_{\parallel} to crossover radius rckr_{\rm c}^{\mathbf k} plays an important role in determining the magnitude of the long-range dispersion correction, although its effect is secondary when Coulombic interactions are also present.

Keywords

Cite

@article{arxiv.0704.0474,
  title  = {Application of Ewald summations to long-range dispersion forces},
  author = {Pieter J. in 't Veld and Ahmed E. Ismail and Gary S. Grest},
  journal= {arXiv preprint arXiv:0704.0474},
  year   = {2009}
}

Comments

9 pages, 3 figures, accepted by J. Chem. Phys. v. 2: Expanded discussion of results, definitions added, performance comparison for water added