On the numerical treatment of dissipative particle dynamics and related systems

DOI10.1016/J.JCP.2014.09.008zbMATH Open1349.76705arXiv1405.4839OpenAlexW2135631288MaRDI QIDQ349699FDOQ349699

Benedict Leimkuhler, Xiaocheng Shang

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: We review and compare numerical methods that simultaneously control temperature while preserving the momentum, a family of particle simulation methods commonly used for the modelling of complex fluids and polymers. The class of methods considered includes dissipative particle dynamics (DPD) as well as extended stochastic-dynamics models incorporating a generalized pairwise thermostat scheme in which stochastic forces are eliminated and the coefficient of dissipation is treated as an additional auxiliary variable subject to a feedback (kinetic energy) control mechanism. In the latter case, we consider the addition of a coupling of the auxiliary variable, as in the Nos'{e}-Hoover-Langevin (NHL) method, with stochastic dynamics to ensure ergodicity, and find that the convergence of ensemble averages is substantially improved. To this end, splitting methods are developed and studied in terms of their thermodynamic accuracy, two-point correlation functions, and convergence. In terms of computational efficiency as measured by the ratio of thermodynamic accuracy to CPU time, we report significant advantages in simulation for the pairwise NHL method compared to popular alternative schemes (up to an 80% improvement), without degradation of convergence rate. The momentum-conserving thermostat technique described here provides a consistent hydrodynamic model in the low-friction regime, but it will also be of use in both equilibrium and nonequilibrium molecular simulation applications owing to its efficiency and simple numerical implementation.

Full work available at URL: https://arxiv.org/abs/1405.4839

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zbMATH Keywords

stochastic differential equationsorder of convergencemolecular dynamicsweak ordermomentum conservationdissipative particle dynamicsconfigurational temperature[https://portal.mardi4nfdi.de/w/index.php?title=+Special%3ASearch&search=pairwise+nos%EF%BF%BD%EF%BF%BD-hoover-Langevin+thermostat&go=Go pairwise nos��-hoover-Langevin thermostat]

Mathematics Subject Classification ID

Numerical solutions to stochastic differential and integral equations (65C30) Particle methods and lattice-gas methods (76M28) Statistical mechanics of polymers (82D60) Foundations, constitutive equations, rheology, hydrodynamical models of non-fluid phenomena (76A99)

Cites Work

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Cited In (20)

• Title not available (Why is that?)
• Time Correlation Functions of Equilibrium and Nonequilibrium Langevin Dynamics: Derivations and Numerics Using Random Numbers
• Stable schemes for dissipative particle dynamics with conserved energy
• Numerical study of interacting particles approximation for integro-differential equations
• Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: application to simple fluids
• Splitting for Dissipative Particle Dynamics
• A thermostat for molecular dynamics of complex fluids
• Adaptive thermostats for noisy gradient systems
• Title not available (Why is that?)
• Accurate and Efficient Splitting Methods for Dissipative Particle Dynamics
• Thermostats for ``slow configurational modes
• Accurate and robust splitting methods for the generalized Langevin equation with a positive prony series memory kernel
• Title not available (Why is that?)
• Dissipative Particle Dynamics: Foundation, Evolution, Implementation, and Applications
• Numerical simulations of an energy-transport model for partially quantized particles
• A family of time-staggered schemes for integrating hybrid DPD models for polymers: Algorithms and applications
• A stochastic Hamiltonian formulation applied to dissipative particle dynamics
• Structure-preserving integrators for dissipative systems based on reversible– irreversible splitting
• An easy-to-use boundary condition in dissipative particle dynamics system
• Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

Uses Software

• DL_MESO

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