Acquisition of Computer Equipment for an Advanced Computational Facility

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With this award from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at Duquesne University will purchase hardware and software to implement a Beowulf computer cluster. This equipment will enhance research in a variety of areas including a) development of simulation code; studies of b) substrates at solid/liquid interfaces; c) interactions between substrates & receptors; and d) metal-dielectric interfaces. The investigators will also investigate instantaneous normal mode theory of vibrational spectroscopy; Brownian dynamics simulations of proteins at interfaces; and carry out simulations of densification processes.A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.