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

Hassan Berro, Nicolas Fillot, Philippe Vergne, Takashi Tokumasu, Taku Ohara, Gota Kikugawa

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

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.

Original languageEnglish
Article number134708
JournalJournal of Chemical Physics
Volume135
Issue number13
DOIs
Publication statusPublished - 2011 Oct 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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