Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity

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dc.creatorViscardy, S.
dc.creatorServantie, J.
dc.creatorGaspard, P.
dc.date2007-01-11
dc.date.accessioned2026-07-07T08:01:03Z
dc.date.available2026-07-07T08:01:03Z
dc.descriptionWe propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-like relation in terms of the variance of the so-called Helfand moment. This quantity, is modified in order to satisfy systems with periodic boundary conditions usually considered in molecular dynamics. We calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. We show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method.
dc.descriptionSubmitted to the Journal of Chemical Physics
dc.identifierhttps://arxiv.org/abs/cond-mat/0701253
dc.identifierhttp://arxiv.org/abs/cond-mat/0701253
dc.identifierJ. Chem. Phys. 126, 184512 (2007)
dc.identifierdoi:10.1063/1.2724820
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/128831
dc.subjectStatistical Mechanics
dc.subjectMesoscale and Nanoscale Physics
dc.titleTransport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity
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