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 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.

References in corpus (7)

• Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
• Comparison of Dissipative Particle Dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems
• Configurational Temperature Control for Atomic and Molecular Systems
• On the numerical treatment of dissipative particle dynamics and related systems
• Adaptive Thermostats for Noisy Gradient Systems
• On the connection between dissipative particle dynamics and the Itô-Stratonovich dilemma
• Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling

Cited by in corpus (9)

• Perspective: Dissipative Particle Dynamics
• On the effect of the thermostat in non-equilibrium molecular dynamics simulations
• Structure-preserving integrators for dissipative systems based on reversible-irreversible splitting
• Assessing numerical methods for molecular and particle simulation
• Accurate and robust splitting methods for the generalized Langevin equation with a positive Prony series memory kernel
• Time correlation functions of equilibrium and nonequilibrium Langevin dynamics: Derivations and numerics using random numbers
• Accurate and efficient splitting methods for dissipative particle dynamics
• Stochastic Norton dynamics: An alternative approach for the computation of transport coefficients in dissipative particle dynamics
• Lees-Edwards boundary conditions for translation invariant shear flow: implementation and transport properties