Molecular dynamics simulations of complex shaped particles using Minkowski operators

Abstract

The Minkowski operators (addition and substraction of sets in vectorial spaces) has been extensively used for Computer Graphics and Image Processing to represent complex shapes. Here we propose to apply those mathematical concepts to extend the Molecular Dynamics (MD) Methods for simulations with complex-shaped particles. A new concept of Voronoi-Minkowski diagrams is introduced to generate random packings of complex-shaped particles with tunable particle roundness. By extending the classical concept of Verlet list we achieve numerical efficiencies that do not grow quadratically with the body number of sides. Simulations of dissipative granular materials under shear demonstrate that the method complies with the first law of thermodynamics for energy balance.