Molecular Dynamics for Nonspherical Particles: Ellipses and Ellipsoids

Aleksandar Donev

PACM, Princeton University

We have recently developed the first event-driven molecular dynamics (MD) algorithm for systems of hard ellipses and ellipsoids, and used it to generate jammed disordered packings. In this talk I will describe the event-driven algorithm, and focus on the component crucial for efficiency: How to quickly identify near-neighbors of a given particle when the particles are very non-spherical. This component is important because it is also central to time-driven MD and Monte Carlo (MC) algorithms, and it can be posed as a computational geometry problem of intersection detection. Numerous animations will be shown instead of pages of pseudocode!