Configurational thermostats for molecular systems

Authors: Lue L.; Jepps O. G.; Delhommelle J.; Evans D. J.

Source: Molecular Physics, Volume 100, Number 14, 10 July 2002 , pp. 2387-2395(9)

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Abstract:

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 unitedatom model of n-decane under a constant applied strain rate. The results of simulations thermostatted kinetically (the standard method) and configurationally are compared. As expected, both types of thermostat yield identical system properties for low strain rates. For higher strain rates, both thermostats yield the same qualitative dependence of system properties on applied strain rate. The great advantage of the configurational thermostat is that no a priori knowledge of the streaming velocity is required. For molecular systems and atomic systems in most flow geometries, the analytical form for the atomic streaming velocity is not known. This makes the implementation of standard kinetic thermostats highly problematic.

Language: English

Document Type: Research article

Publication date: 2002-07-10

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