Generalised Energy-Conserving Dissipative Particle Dynamics with Mass Transfer

Introduction

The webinar addresses a capability gap in coarse-grain particle modelling and simulation scenarios in which diffusion via mass transfer is a contributing mechanism. Manifested at the microscale, diffusion is a key, widely-occurring phenomena in many classes of materials and processes. A formulation of a dissipative particle dynamics method to simulate inter-particle mass transfer, termed generalised energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M), is presented. GenDPDE-M is formulated as an extension of the generalised energy-conserving dissipative particle dynamics method (GenDPDE) [1, 2]. The inter-particle mass transfer in GenDPDE-M is described by linear Langevin relationships between the fluxes and the thermodynamic forces, where the particle mass remains unchanged after the transfer process. GenDPDE-M similarly as GenDPDE allows the simulation of an emerging class of coarse-grain many-body models that are both density- and temperature-dependent. These many-body models have several key attributes that can alleviate the transferability and scaling issues, which plague pairwise-only coarse-grain models.