Molecular Simulation and Thermodynamics

Molecular simulation and thermodynamics involves using molecular models to predict the properties of materials.  This could include using fully atomistic simulations of DNA and proteins to predict biological function or using simplified “coarse-grained” models to predict the microstructure of either polymeric systems or deformed solids.  Faculty are also involved in developing multi-scale modeling techniques that can simultaneously use combinations of atomistic simulations, coarse-grained models, field-theoretic simulations, or continuum mechanics.

Affiliated Researchers

Primary Faculty

Secondary Faculty