Year: 2007
Type: article
Abstract: Results illustrating the effects of using explicit summation terms for the r(-6) dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water are presented. 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 the box size L( parallel) to the crossover radius r(c) (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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2770730
Authors: Pieter J. in ’t Veld, Ahmed E. Ismail, Gary S. Grest
Institution: Sandia National Laboratories
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2051263396