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Updated: May 28, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear
Hassan Berro1, Nicolas Fillot, Philippe Vergne
1Université de Lyon, INSA-Lyon, LaMCoS, CNRS UMR5259, F69621 Villeurbanne Cedex, France.
Abstract:
Energy is commonly dissipated in molecular dynamics simulations by using a thermostat. In non-isothermal 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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