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Dissipative particle dynamics with energy conservation

J. Bonet Avalos et al 1997 Europhys. Lett. 40 141-146   doi: 10.1209/epl/i1997-00436-6  Help

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J. Bonet Avalos and A. D. Mackie
Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Carretera de Salou s/n, 43006 Tarragona, Spain

Abstract. The stochastic differential equations for a model of dissipative particle dynamics with both total energy and total momentum conservation in the particle-particle interactions are presented. The corresponding Fokker-Planck equation for the evolution of the probability distribution for the system is deduced together with the corresponding fluctuation-dissipation theorems ensuring that the ab initio chosen equilibrium probability distribution for the relevant variables is a stationary solution. When energy conservation is included, the system can sustain temperature gradients and heat flow can be modeled.

PACS numbers: 47.11.+j, 05.70.Ln, 02.70.Ns

Print publication: Issue 2 (15 October 1997)
Received 23 April 1997, in final form and accepted for publication 4 September 1997

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