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Journal Articles Journal of Chemical Physics Year : 2011

Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear

Abstract

Energy is commonly dissipated in molecular dynamics simulations by using a thermostat. In nonisothermal shear simulations of confined liquids, the choice of the thermostat is very delicate. We show in this paper that under certain conditions, the use of classical thermostats can lead to an erroneous description of the dynamics in the confined system. This occurs when a critical shear rate is surpassed as the thermo-viscous effects become prominent. In this high-shear-high-dissipation regime, advanced dissipation methods including a novel one are introduced and compared. The MD results show that the physical modeling of both the accommodation of the surface temperature to liquid heating and the heat conduction through the confining solids is essential. The novel method offers several advantages on existing ones including computational efficiency and easiness of application for complex systems.
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Dates and versions

hal-00630242 , version 1 (07-10-2011)

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Hassan Berro, Nicolas Fillot, Philippe Vergne, Takashi Tokumasu, Taku Ohara, et al.. Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear. Journal of Chemical Physics, 2011, 135 (13), pp.134708-1-10. ⟨10.1063/1.3644938⟩. ⟨hal-00630242⟩
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