A High Performance Computer and Graphics Facility for Research in Molecular and Materials Modeling

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The investigators will purchase 3 Silicone graphics computer workstations and a 24-node Alphastation cluster (rated at 8 Gflops) in an Avalon configuration (developby by LANL). This hardware will allow them to run high-performance computer graphics and parallel computaiton codes. The PIs will employ that capability in several interdisciplinary areas: molecular modeling of fluids, molecular thermodynamics of fluid-solid equilibrium, multiscale molecular through continuum flow simulations, reactions in flows near solid surfaces, reaction kinetics, and catalysis. Their research in molecular and materials modeling is beneficial to the Chemical Engineering curricula at the undergraduate and graduate levels.