Dissipative Particle Dynamics with Energy Conservation

TL;DR

This paper introduces a dissipative particle dynamics model that conserves energy and momentum, deriving the governing equations and fluctuation-dissipation relations, enabling simulation of temperature gradients and heat flow.

Contribution

It presents a novel stochastic differential equation framework for energy-conserving dissipative particle dynamics with derived Fokker-Planck equations and fluctuation-dissipation theorems.

Findings

Derived Fokker-Planck equation for energy-conserving DPD

Established fluctuation-dissipation relations ensuring equilibrium

Model can simulate temperature gradients and heat flow

Abstract

The stochastic differential equations for a model of dissipative particle dynamics with both total energy and total momentum conservation in the particle-particle interactions are presented. The corresponding Fokker-Planck equation for the evolution of the probability distribution for the system is deduced together with the corresponding fluctuation-dissipation theorems ensuring that the ab initio chosen equilibrium probability distribution for the relevant variables is a stationary solution. When energy conservation is included, the system can sustain temperature gradients and heat flow can be modeled.