Modeling Complex Materials: From Energy Storage to Catalysis to Atmospheric Chemistry
The recent developments in computer technology have made the modeling of chemical systems, at a molecular level, a reality. One can actually follow the motion of molecules to gain insight into a number of chemical, physical and biological processes. A brief introduction to the theoretical concepts of molecular simulations, including Molecular Dynamics and Monte Carlo methods, will be presented followed by an overview of some of the interesting problems that the Kumar group is working on. These include the study of electrolytes for next generation batteries, the development of models to study atmospheric nucleation, as well as metal organic framework based drug delivery systems.
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Allen, Mike P., and Dominic J. Tildesley.
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