9316432 Blake This renewal project will continue research on molecular orbital calculations in the H-C-O-Al-Si-Na system in a variety of chemical and hybridization states. Work on fitting the initial collection of results to an interatomic potential known as the Universal Force Field for use in silicate and oxide systems will be refined. The research will emphasize completion of very high level molecular orbital calculations on small Si-containing oxide clusters of varying coordination state and limited expansion of a suite of simulations on the molecular interactions of volatiles (primarily water and carbon dioxide) in melts. It will utilize computing facilities of the PI and the suite of platforms available in the Materials Simulation Center at California Institute of Technology.
