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

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Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics. / Leimkuhler, Benedict; Shang, Xiaocheng.

In: Journal of Computational Physics, Vol. 324, 01.11.2016, p. 174-193.

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@article{b0f90c47af0147b7a7a0ca072750c1e7,
title = "Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics",
abstract = "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 Nos{\'e}–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.",
keywords = "dissipative particle dynamics, pairwise Nos{\'e}–Hoover–Langevin thermostat, pairwise adaptive Langevin thermostat, order of convergence, configurational temperature, momentum conservation, stochastic differential equations, molecular dynamics",
author = "Benedict Leimkuhler and Xiaocheng Shang",
year = "2016",
month = nov,
day = "1",
doi = "10.1016/j.jcp.2016.07.034",
language = "English",
volume = "324",
pages = "174--193",
journal = "Journal of Computational Physics",
issn = "0021-9991",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

AU - Leimkuhler, Benedict

AU - Shang, Xiaocheng

PY - 2016/11/1

Y1 - 2016/11/1

N2 - 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 Nosé–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.

AB - 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 Nosé–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.

KW - dissipative particle dynamics

KW - pairwise Nosé–Hoover–Langevin thermostat

KW - pairwise adaptive Langevin thermostat

KW - order of convergence

KW - configurational temperature

KW - momentum conservation

KW - stochastic differential equations

KW - molecular dynamics

U2 - 10.1016/j.jcp.2016.07.034

DO - 10.1016/j.jcp.2016.07.034

M3 - Article

VL - 324

SP - 174

EP - 193

JO - Journal of Computational Physics

JF - Journal of Computational Physics

SN - 0021-9991

ER -