Dissipative particle dynamics with energy conservation
Departament d'Enginyeria Química, ETSEQ,
Universitat Rovira i Virgili, Carretera de Salou s/n, 43006
Accepted: 4 September 1997
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: 47.11.+j – Computational methods in fluid dynamics / 05.70.Ln – Nonequilibrium thermodynamics, irreversible processes / 02.70.Ns – Molecular dynamics and particle methods
© EDP Sciences, 1997