GPU Accelerated Discrete Element Method (DEM) Molecular Dynamics for Conservative, Faceted Particle Simulations
| Autor: | Matthew Spellings, Joshua A. Anderson, Ryan L. Marson, Sharon C. Glotzer |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Physics and Astronomy (miscellaneous)
Nucleation FOS: Physical sciences Nanoparticle 02 engineering and technology Granular material 01 natural sciences Polyhedron Molecular dynamics Vacancy defect 0103 physical sciences Statistical physics 010306 general physics Physics Numerical Analysis Applied Mathematics Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology Discrete element method Computer Science Applications Computational physics Condensed Matter::Soft Condensed Matter Computational Mathematics Modeling and Simulation Particle 0210 nano-technology Physics - Computational Physics |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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