POWRE: Molecular Modeling of Electrochemical Systems

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ABSTRACT CTS-9720537 Perla B. Balbuena Professor Balbuena will investigate theoretically the intercalcation of lithium into solid electrode, the diffusion of lithium through the electrolyte, the formation of surface film on the electrodes, and the influence of much film on electrochemical behavior of electrodes. An application of this research is in Li-ion batteries development. Quantum ab initio and molecular dynamics simulations will be used to characterize electronic, atomic, and molecular properties of these systems. This research will allow Professor Balbuena, a recently appointed Assistant Professor, to strengthen her career in the area of computational prediction of electrochemical and materials properties.