New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation

TL;DR

This paper introduces two new parallelizable numerical schemes for Dissipative Particle Dynamics with Energy conservation that accurately preserve energy over long simulations and improve the reliability of both equilibrium and nonequilibrium results.

Contribution

The paper presents novel parallelizable schemes for DPDE that maintain energy conservation over long times, addressing a gap in existing numerical methods.

Findings

New schemes accurately preserve total energy over long simulations

Enhanced performance in equilibrium and nonequilibrium parallel simulations

Outperform existing methods in energy conservation and computational efficiency

Abstract

This work presents new parallelizable numerical schemes for the integration of Dissipative Particle Dynamics with Energy conservation (DPDE). So far, no numerical scheme introduced in the literature is able to correctly preserve the energy over long times and give rise to small errors on average properties for moderately small timesteps, while being straightforwardly parallelizable. We present in this article two new methods, both straightforwardly parallelizable, allowing to correctly preserve the total energy of the system. We illustrate the accuracy and performance of these new schemes both on equilibrium and nonequilibrium parallel simulations.