Molecular Thermodynamics | Molecular Simulation

A strong understanding of molecular thermodynamics is critical to our ability to predict the behavior of matter.

Furthermore, the ability to simulate the properties of materials accurately can lead to significant insight into the underlying phenomena and, ultimately, the design of novel materials.

Research in CBE within this focus area extends from experimental work (Tomasko) to theory/simulation (Asthagiri, Hall, Kusaka, Rathman, Wyslouzil).

Research is driven by problems in the fields of:

1. Catalysis and energy related materials (Asthagiri, Paulson);

2. Polymers (Hall, Tomasko);

3. Dynamics of phase transitions (Kusaka, Hall, Wyslouzil);

4. Chemical toxicity (Rathman).