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Non‐equilibrium molecular dynamics simulation of the thermocapillary effect
Author(s) -
Maier Holger A.,
Bopp Philippe A.,
Hampe Manfred J.
Publication year - 2012
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.21659
Subject(s) - marangoni effect , non equilibrium thermodynamics , molecular dynamics , convection , mechanics , constant (computer programming) , temperature gradient , thermodynamics , statistical physics , dynamics (music) , materials science , chemistry , physics , computer science , meteorology , computational chemistry , acoustics , programming language
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