GPU Accelerated Discrete Element Method (DEM) Molecular Dynamics for Conservative, Faceted Particle Simulations

TL;DR

This paper introduces a GPU-accelerated Discrete Element Method tailored for simulating hard, faceted nanoparticles with conservative interactions, enabling detailed thermodynamic and dynamical studies of anisotropic particle systems.

Contribution

It presents a novel GPU-based implementation of DEM for faceted particles with conservative potentials, extending classical molecular dynamics for thermodynamic analysis.

Findings

Efficient GPU acceleration for faceted nanoparticle simulations

Enables detailed thermodynamic calculations for anisotropic particles

Supports modeling of physical phenomena like crystal growth and vacancy motion

Abstract

Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks-Chandler-Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.