2016/07/08 by Matthew Spellings, Ryan L. Marson, Joshua A. Anderson +1
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Anisotropy #Boundary element method #Classical mechanics #Discrete element method #Extended discrete element method #Finite element method #Geology #Geometry #Granular flow and fluidized beds #Granular material #Material Dynamics and Properties #Materials science #Mathematics #Mechanics #Molecular dynamics #Nucleation #Particle (ecology) #Physics #Polyhedron #Soil and Unsaturated Flow #Statistical physics #Thermodynamics #physics.comp-ph
paper · pdf · doi:10.1016/j.jcp.2017.01.014
arxiv created 2016/07/08 · openalex publication_date 2017/01/12 · arxiv updated 2017/03/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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.