This award provides one-half the funds required to purchase equipment for upgrading the computational facility for geochemistry research in the Department of Geology and Geophysics at Yale University. The University is committed to providing the remaining funds needed. The upgrade will consist in adding computer memory, disk space, and improving the graphics capability of the existing system. The upgraded system will be used primarily in research projects such as the quantum mechanical study of silicates, molecular dynamics of glasses and melts, Monte Carlo simulations of crystal growth and dissolution, molecular studies of heterogeneous kinetics (including adsorption and mineral dissolution), and modeling of fluid flow and chemical reactions in sedimentary basins.
