Research

We develop and apply advanced atomistic molecular dynamics and Monte Carlo methods to study the behavior of materials. Our focus is on gaining an understanding of how chemical composition and structure controls thermodynamic and transport properties of fluids and solids. Using this information, we work with experimental groups to develop new materials that are useful in a wide range of applications.

Currently, we are working on several problems involving ionic liquids, actinide solutions, free energy calculations and method development. We are also developing a powerful Monte Carlo code called Cassandra, which we hope to release as a supported open source code in the near future.

You can find some movies describing our work here.

List of current projects may be found here

Summary of ionic liquidsresearch

Summary of actinide projects

Summary of method development work

Edward Maginn 2017ed@nd.edu