Engineering Research Equipment: A Computer Graphics Facility for Research in Applied Molecular and Materials Modeling

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ABSTRACT CTS-9410994 University of Massachusetts Amhers Peter Monson The Department of Chemical Engineering at the University of Massachusetts, Amherst, will purchase computer graphics workstations which will be dedicated to support research in engineering. The equipment will be used for several research projects on molecular and materials modeling, including in particular: 1. Modeling absorption equilibrium in porous and heterogeneous solids; 2. Theoretical studies of solid-phase thermodynamics and solid-fluid equilibrium for non-spherical molecules and mixtures; 3. Analysis of transition-state structures and reaction theory in gas kinetics; 4. Mechanistic modeling of plasma-enhanced chemical vapor deposition; 5. Coupling agents at the adhesive interface; and 6. Molecular simulations of nanophase materials. Visualization of molecular, surface, and bulk atomic structures is central to the analysis of these systems. The four co-PI's bring together an unusual combination of expertise in molecular and materials modeling for chemical engineering, exploiting statistical mechanics, molecular simulation and ad initio quantum chemistry. The graphics workstations will help them create new insights, foster synergistic collaborations, and educate chemical engineering students in the use of computational chemistry and molecular structure.