New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2016

New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation

Résumé

This work presents new parallelizable numerical schemes for the integration of Dissipative Particle Dynamics with Energy conservation (DPDE). So far, no numerical scheme presented in the literature is able to correctly preserve the energy over long times and give rise to small error on average properties for moderately small timesteps, while being straightforwardly parallelizable. We present in this article three new methods, all of them straightforwardly parallelizable, and allowing to correctly preserve the total energy of the system. We illustrate the accuracy and performance of these new schemes both on equilibrium and nonequilibrium parallel simulations.

Dates et versions

hal-01180558 , version 1 (27-07-2015)

Identifiants

Citer

Ahmed-Amine Homman, Jean-Bernard Maillet, Julien Roussel, Gabriel Stoltz. New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation. The Journal of Chemical Physics, 2016, 144 (2), pp.024112. ⟨10.1063/1.4937797⟩. ⟨hal-01180558⟩
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