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Configurational thermostats for molecular systems

Lue, L; Jepps, Owen; Delhommelle, Jerome; Evans, Denis


A new method of thermostatting non-equilibrium molecular dynamics (NEMD) simulations is described. The thermostat is based on a recently developed, entirely configurational expression for the temperature. To demonstrate this method, thermostatted NEMD simulations are performed on WCA atoms, linear, freely jointed Lennard-Jones 8-mer chains and a united-atom model of n-decane under a constant applied strain rate. The results of simulations thermostatted kinetically (the standard method) and...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Molecular Physics
DOI: 10.1080/00268970210122145


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