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Nonequilibrium Molecular Dynamics Simulations of Molten Sodium Chloride

Petravic, Janka; Delhommelle, Jerome


The main problems arising in all far-from-equilibrium simulations come from temperature control. When local flows become important, it is not a simple matter to distinguish between the flow velocity and thermal motion. A way to bypass this problem is to control the temperature given by the "configurational expression", which does not depend on velocity. The responses of molten NaCl to strong shear and strong constant and oscillating electric fields using kinetic and configurational thermostats...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
Source: International Journal of Thermophysics
DOI: 10.1007/s10765-004-5745-X


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