Application of Ewald summations to long-range dispersion forces

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dc.creatorVeld, Pieter J. in 't
dc.creatorIsmail, Ahmed E.
dc.creatorGrest, Gary S.
dc.date2007-04-04
dc.date2007-07-13
dc.date.accessioned2026-07-07T13:04:18Z
dc.date.available2026-07-07T13:04:18Z
dc.descriptionWe 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.
dc.description9 pages, 3 figures, accepted by J. Chem. Phys. v. 2: Expanded discussion of results, definitions added, performance comparison for water added
dc.identifierhttps://arxiv.org/abs/0704.0474
dc.identifierhttp://arxiv.org/abs/0704.0474
dc.identifierJ. Chem. Phys. 127, 144711 (2007)
dc.identifierdoi:10.1063/1.2770730
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/227117
dc.subjectMaterials Science
dc.subjectStatistical Mechanics
dc.titleApplication of Ewald summations to long-range dispersion forces
dc.typetext

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