Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear
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 erroneou...
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| Published in: | The Journal of chemical physics Vol. 135; no. 13; p. 134708 |
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| Main Authors: | , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
07.10.2011
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| ISSN: | 1089-7690, 1089-7690 |
| Online Access: | Get more information |
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| Summary: | 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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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 1089-7690 1089-7690 |
| DOI: | 10.1063/1.3644938 |