Non-equilibrium molecular dynamics simulation of the thermocapillary effect

Authors

  • Holger A. Maier,

    Corresponding author
    1. Thermische Verfahrenstechnik, Technische Universität Darmstadt, Petersenstraße 30, DE-64287 Darmstadt, Germany
    2. Wacker Chemie AG, Johannes-Hess-Straße 24, DE-84489 Burghausen, Germany
    • Thermische Verfahrenstechnik, Technische Universität Darmstadt, Petersenstraße 30, DE-64287 Darmstadt, Germany.
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  • Philippe A. Bopp,

    1. Department of Chemistry, Université Bordeaux 1, 351 Cours de la Libération, FR-33405 Talence Cedex, France
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  • Manfred J. Hampe

    1. Thermische Verfahrenstechnik, Technische Universität Darmstadt, Petersenstraße 30, DE-64287 Darmstadt, Germany
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Abstract

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

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