Polymer Composite Assembly and Dynamics

Eric Jankowski, Boise State University

Usage Details

This project is part of the Blue Waters Student Internship Program. The interns will perform molecular dynamics simulations of epoxy polymerization and polymers in the vicinity of metal surfaces to better understand how the arrangements of these molecules can be controlled, and how these arrangements influence material properties. Ensembles of model molecules will be generated at different temperatures and in different solvents. The simulations will be performed using the HOOMD-Blue simulation engine on NVIDIA GPUs. System-specific analysis routines will be written to take advantage of multithreaded hardware as well, where appropriate.