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Title: Stable schemes for dissipative particle dynamics with conserved energy

Abstract

This article presents a new numerical scheme for the discretization of dissipative particle dynamics with conserved energy. The key idea is to reduce elementary pairwise stochastic dynamics (either fluctuation/dissipation or thermal conduction) to effective single-variable dynamics, and to approximate the solution of these dynamics with one step of a Metropolis–Hastings algorithm. This ensures by construction that no negative internal energies are encountered during the simulation, and hence allows to increase the admissible timesteps to integrate the dynamics, even for systems with small heat capacities. Stability is only limited by the Hamiltonian part of the dynamics, which suggests resorting to multiple timestep strategies where the stochastic part is integrated less frequently than the Hamiltonian one.

Authors:
Publication Date:
OSTI Identifier:
22622304
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 340; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; APPROXIMATIONS; COMPUTERIZED SIMULATION; DYNAMICS; FLUCTUATIONS; HAMILTONIANS; HEAT; MATHEMATICAL SOLUTIONS; PARTICLES; SPECIFIC HEAT; STABILITY; STOCHASTIC PROCESSES; THERMAL CONDUCTION

Citation Formats

Stoltz, Gabriel, E-mail: stoltz@cermics.enpc.fr. Stable schemes for dissipative particle dynamics with conserved energy. United States: N. p., 2017. Web. doi:10.1016/J.JCP.2017.03.059.
Stoltz, Gabriel, E-mail: stoltz@cermics.enpc.fr. Stable schemes for dissipative particle dynamics with conserved energy. United States. doi:10.1016/J.JCP.2017.03.059.
Stoltz, Gabriel, E-mail: stoltz@cermics.enpc.fr. Sat . "Stable schemes for dissipative particle dynamics with conserved energy". United States. doi:10.1016/J.JCP.2017.03.059.
@article{osti_22622304,
title = {Stable schemes for dissipative particle dynamics with conserved energy},
author = {Stoltz, Gabriel, E-mail: stoltz@cermics.enpc.fr},
abstractNote = {This article presents a new numerical scheme for the discretization of dissipative particle dynamics with conserved energy. The key idea is to reduce elementary pairwise stochastic dynamics (either fluctuation/dissipation or thermal conduction) to effective single-variable dynamics, and to approximate the solution of these dynamics with one step of a Metropolis–Hastings algorithm. This ensures by construction that no negative internal energies are encountered during the simulation, and hence allows to increase the admissible timesteps to integrate the dynamics, even for systems with small heat capacities. Stability is only limited by the Hamiltonian part of the dynamics, which suggests resorting to multiple timestep strategies where the stochastic part is integrated less frequently than the Hamiltonian one.},
doi = {10.1016/J.JCP.2017.03.059},
journal = {Journal of Computational Physics},
number = ,
volume = 340,
place = {United States},
year = {Sat Jul 01 00:00:00 EDT 2017},
month = {Sat Jul 01 00:00:00 EDT 2017}
}