Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

JOURNAL OF COMPUTATIONAL PHYSICS

卷:324

Article

Leimkuhler, Benedict ; Shang, Xiaocheng

关键词: Dissipative particle dynamics;    Pairwise Nose-Hoover-Langevin thermostat;    Pairwise adaptive Langevin thermostat;    Order of convergence;    Configurational temperature;    Momentum conservation;    Stochastic differential equations;    Molecular dynamics;   

DOI  :  10.1016/j.jcp.2016.07.034

来源: Elsevier

【 摘 要 】

We examine the formulation and numerical treatment of dissipative particle dynamics (DPD) and momentum-conserving molecular dynamics. We show that it is possible to improve both the accuracy and the stability of DPD by employing a pairwise adaptive Langevin thermostat that precisely matches the dynamical characteristics of DPD simulations (e.g., autocorrelation functions) while automatically correcting thermodynamic averages using a negative feedback loop. In the low friction regime, it is possible to replace DPD by a simpler momentum-conserving variant of the Nose-Hoover-Langevin method based on thermostatting only pairwise interactions; we show that this method has an extra order of accuracy for an important class of observables (a superconvergence result), while also allowing larger timesteps than alternatives. All the methods mentioned in the article are easily implemented. Numerical experiments are performed in both equilibrium and nonequilibrium settings; using Lees-Edwards boundary conditions to induce shear flow. (C) 2016 The Author(s). Published by Elsevier Inc.

【 授权许可】

Free