Application of Ewald summations to long-range dispersion forces.
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.
in't Veld
Pieter J
PJ
Sandia National Laboratories, Albuquerque, NM 87185, USA.
Ismail
Ahmed E
AE
Grest
Gary S
GS