Acquisition and Development of a Computational Facility for the Simulation of the Chemical Properties of Ore Forming and Aluminosilicate Melts

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0135654WeareThis grant provides partial support for the acquisition of a cluster of networked PCs (Beowulf cluster) dedicated to the prediction of the properties of ore forming fluids and aluminosilicate melts. Additional support will cover the salary of a postdoctoral scholar who will develop an interactive web site and necessary software to allow collaborators in the geosciences to initiate, view and control ab-initio molecular dynamics (AIMD) simulations of the chemical properties of hydrothermal fluids and the structure and dynamics of molten aluminosilicates over a wide range of temperatures and pressures. AIMD simulations facilitated on this multi-CPU Beowulf cluster will support and enhance experimental spectroscopic investigations of the chemical structure and dynamics of hydrothermal fluids and silicate melts and should offer new insights into the behavior of these fluids in a P-T range largely inaccessible to experimentation.***