Physics – Condensed Matter – Materials Science
Scientific paper
2007-04-04
J. Chem. Phys. 127, 144711 (2007)
Physics
Condensed Matter
Materials Science
9 pages, 3 figures, accepted by J. Chem. Phys. v. 2: Expanded discussion of results, definitions added, performance comparison
Scientific paper
10.1063/1.2770730
We present 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. 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 $L_{\parallel}$ to crossover radius $r_{\rm c}^{\mathbf k}$ 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.
't Veld Pieter J. in
Grest Gary S.
Ismail Ahmed E.
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