Nanoparticle and Colloidal Simulations with Molecular Dynamics
05 Dec 2008 | Online Presentations | Contributor(s): Steve Plimpton
Modeling nanoparticle or colloidal systems in a molecular dynamics (MD) code requires coarse-graining on several levels to achieve meaningful simulation times for study of rheological and other manufacturing properties. These include treating colloids as single particles, moving from explicit to implicit solvent, and capturing hydrodynamic effects. These changes impact parallel algorithms for tasks such as finding neighbor particles and interprocessor communication. I'll describe enhancements we've made to our MD code LAMMPS to make nanoparticle simulations more efficient and highlight some preliminary modeling results for nanoparticles in solution.