(349e) Accelerating the Discrete Element Method for Faceted Particles Using HOOMD-Blue
AIChE Annual Meeting
2014
2014 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Software Engineering in and for the Molecular Sciences I
Tuesday, November 18, 2014 - 2:10pm to 2:35pm
Although studies of static, equilibrium properties of nanoscale anisotropic particles have been highly successful through the use of Metropolis Monte Carlo algorithms, efficient methods of studying kinetic processes such as glassy dynamics and nucleation and growth for anisotropic particles have not been as plentiful. In this talk, we discuss a GPU-accelerated adaptation of the discrete element method to incorporate polyhedral particles into HOOMD-Blue. This formulation allows us to efficiently simulate conservative and nonconservative dynamics of faceted shapes within a classical molecular dynamics framework.