Overview and Philosophy
We apply statistical mechanical theory and molecular dynamics (MD) simulations to investigate structural, thermodynamic, and dynamic phenomena in soft materials. Of particular interest are polymeric systems containing ions or nanoparticles in which the interactions and structure on the monomer to polymer radius of gyration scales are of great importance in determining the overall macroscopic behavior of the material.
We typically model polymers as chains of interaction sites or beads that each represent multiple atoms. Using these simple coarse grained models allows us to focus on the underlying physics and to understand general trends that are not dependent on the specific chemical details of the system. With such an understanding, we can predict how experimentally controllable parameters could be modified to create improved materials.
For more details, please go to our Research page.