Event-Driven Molecular Dynamics for Non-Convex Polyhedra

Abstract

Event-driven molecular dynamics (EDMD) is a technique for simulating hard particle systems. It has been effectively used to study the entropy driven self-assembly of different particle shapes, including spheres and ellipsoids. Here, we implement EDMD for hard spheres, and extend the algorithm to polyhedral-shaped particles. To confirm the correctness of our implementation, we calculate the equations of state for hard spheres and tetrahedra and compare with literature. Furthermore, the performance and accuracy of our simulation technique are studied. We proceed to study particles with a twisted triangular prism shape. This system is known to form a cholesteric liquid crystal phase. Using both twisted and non-twisted periodic boundary conditions, and by measuring the torque in the system, we directly derive the pitch of the cholesteric phase.