A multiprocessor computer system for use in modeling and design of new materials will be acquired with funding from the Major Research Instrumentation program. Research applications of this equipment include simulation of the properties of gels and nanocomposites, modeling of the interactions of organic molecules and polymers with surfaces, developing a microscopic understanding of solubility in supercritical CO2, developing tractable methods for carrying out electronic structure calculations on large molecules, and establishing the role of defects and impurities on reactions on semiconductor surfaces. %%% The computer hardware, that will be acquired with funds from the National Science Foundation's Major Research Instrumentation program, will not only provide five research groups in theoretical/computational chemistry and chemical engineering at the University of Pittsburgh with a much needed boost in computer power but will also greatly foster our efforts in undertaking new interdisciplinary projects among these groups and their external collaborators. The computer hardware will also provide students with valuable experience in developing software for parallel processing architecture, and will enable the PIs to better exploit the massively parallel facilities at the National Supercomputing Centers. ***
