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:
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Catalysis, energy related materials, and solid/liquid interfaces (Asthagiri, Getman, Paulson);
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Polymers (Hall, Tomasko);
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Dynamics of phase transitions (Kusaka, Hall, Wyslouzil);
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Chemical toxicity (Rathman).
Research Faculty
/aravind-asthagiri-group-computational-catalysis
Computational catalysis, modeling surface chemistry.
Aravind Asthagiri Group
/getman-fluidsolid-interface-engineering-group
Computational catalysis, multiscale modeling, computationally-driven materials design.
Rachel Getman Group
/hall-research-group
Theory and simulation of polymeric materials.
Lisa Hall Group
/isamu-kusaka-group-molecular-thermodynamics
Statistical mechanics and transport phenomena in nano scale systems.
Isamu Kusaka Group
/joel-paulson-laboratory-advanced-optimization-and-control
Smart manufacturing, sustainable process systems engineering, and advanced optimization and control of complex biochemical systems.
JOEL PAULSON GROUP
/jim-rathmans-group-modeling-complex-chemical-phenomena
Molecular informatics, modeling chemical effects in biological systems.
James Rathman Group
/wyslouzil-aerosol-lab
Aerosol and particle technology.
Barbara Wyslouzil Laboratory
Category: Research