Acquisition of a Computer Cluster for Molecular and Materials Simulations

University Of Pittsburgh, Pittsburgh PA

Investigators

Abstract

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at the University of Pittsburgh will acquire a computer cluster for molecular and materials simulations. This equipment will enhance research in a number of areas including a) modeling of proton and electron localization in water clusters; b) electron transport through molecular "wires"; c) ion transport through biological channels; d) design of composite thin films with desired mechanical and optical properties; e) modeling of particulate transport; and f) design of novel membranes for carbon dioxide and hydrogen separation. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research 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. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.