Non-equilibrium molecular dynamics simulation of the thermocapillary effect
We report on extended computer simulations of the thermocapillary effect in a model liquid biphasic mixture by employing a nonequilibrium molecular dynamics (NEMD) technique. It maintains a constant temperature gradient in the simulated system. We discuss the methodology used and report, after a car...
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| Veröffentlicht in: | Canadian journal of chemical engineering 2012-08, Vol.90 (4), p.833-842 |
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| container_end_page | 842 |
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| container_title | Canadian journal of chemical engineering |
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| creator | Maier, Holger A. Bopp, Philippe A. Hampe, Manfred J. |
| description | We report on extended computer simulations of the thermocapillary effect in a model liquid biphasic mixture by employing a nonequilibrium molecular dynamics (NEMD) technique. It maintains a constant temperature gradient in the simulated system. We discuss the methodology used and report, after a careful analysis of the uncertainties inherent to such simulations, first results. The main feature is a stable roll cell convection with flows from hot to cold in the vicinity of the interfaces. This basic pattern persists in systematic variations of the temperature gradients, the size of the simulated systems and several other parameters. We thus assume to be dealing with Marangoni flows (thermocapillary effect) at the microscopic level. © 2012 Canadian Society for Chemical Engineering |
| doi_str_mv | 10.1002/cjce.21659 |
| format | Article |
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It maintains a constant temperature gradient in the simulated system. We discuss the methodology used and report, after a careful analysis of the uncertainties inherent to such simulations, first results. The main feature is a stable roll cell convection with flows from hot to cold in the vicinity of the interfaces. This basic pattern persists in systematic variations of the temperature gradients, the size of the simulated systems and several other parameters. 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| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Applied sciences Chemical engineering Exact sciences and technology fluid mechanics modelling and simulation studies multi-phase systems multi‐phase systems, fluid mechanics statistical mechanics and phase transitions statistical theory transport processes |
| title | Non-equilibrium molecular dynamics simulation of the thermocapillary effect |
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