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Derivation of Langevin dynamics in a nonzero background flowfield

Published online by Cambridge University Press:  20 August 2013

Matthew Dobson ,
Frédéric Legoll ,
Tony Lelièvre  and
Gabriel Stoltz
Matthew Dobson
Affiliation:
Department of Mathematics and Statistics, 710 N. Pleasant Street, University of Massachusetts, Amherst, MA 01003-9305, USA.. [email protected] INRIA Rocquencourt, MICMAC team-project, Domaine de Voluceau, B.P. 105, 78153 Le Chesnay Cedex, France; [email protected] CERMICS – Ecole des Ponts ParisTech, 6 et 8 avenue Blaise Pascal, Cité Descartes – Champs sur Marne, 77455 Marne la Vallée Cedex 2, France.; [email protected]
Frédéric Legoll
Affiliation:
Laboratoire Navier – Ecole des Ponts ParisTech, 6 et 8 avenue Blaise Pascal, Cité Descartes – Champs sur Marne, 77455 Marne la Vallée Cedex 2, France.; [email protected] INRIA Rocquencourt, MICMAC team-project, Domaine de Voluceau, B.P. 105, 78153 Le Chesnay Cedex, France; [email protected]
Tony Lelièvre
Affiliation:
INRIA Rocquencourt, MICMAC team-project, Domaine de Voluceau, B.P. 105, 78153 Le Chesnay Cedex, France; [email protected] CERMICS – Ecole des Ponts ParisTech, 6 et 8 avenue Blaise Pascal, Cité Descartes – Champs sur Marne, 77455 Marne la Vallée Cedex 2, France.; [email protected]
Gabriel Stoltz
Affiliation:
INRIA Rocquencourt, MICMAC team-project, Domaine de Voluceau, B.P. 105, 78153 Le Chesnay Cedex, France; [email protected] CERMICS – Ecole des Ponts ParisTech, 6 et 8 avenue Blaise Pascal, Cité Descartes – Champs sur Marne, 77455 Marne la Vallée Cedex 2, France.; [email protected]
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Abstract

We propose a derivation of a nonequilibrium Langevin dynamics for a large particleimmersed in a background flow field. A single large particle is placed in an ideal gasheat bath composed of point particles that are distributed consistently with thebackground flow field and that interact with the large particle through elasticcollisions. In the limit of small bath atom mass, the large particle dynamics converges inlaw to a stochastic dynamics. This derivation follows the ideas of [P. Calderoni, D. Dürrand S. Kusuoka, J. Stat. Phys. 55 (1989) 649–693. D. Dürr,S. Goldstein and J. Lebowitz, Z. Wahrscheinlichkeit 62(1983) 427–448. D. Dürr, S. Goldstein and J.L. Lebowitz. Comm. Math. Phys.78 (1981) 507–530.] and provides extensions to handle the nonzerobackground flow. The derived nonequilibrium Langevin dynamics is similar to the dynamicsin [M. McPhie, P. Daivis, I. Snook, J. Ennis and D. Evans, Phys. A299 (2001) 412–426]. Some numerical experiments illustrate the useof the obtained dynamic to simulate homogeneous liquid materials under shear flow.

Keywords

NonequilibriumLangevin dynamicsmultiscalemolecular simulation
Type
Research Article
Information
ESAIM: Mathematical Modelling and Numerical Analysis , Volume 47 , Issue 6 , November 2013 , pp. 1583 - 1626
Copyright
© EDP Sciences, SMAI, 2013

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