With support from the Chemistry Research Instrumentation and Facilities: Multiuser Program (CRIF:MU), the Department of Chemistry at San Diego State University will acquire a 60 core computer cluster and 30 laptop computers. The computing cluster will be used by researchers to study a number of problems in the chemical sciences and in a novel outreach program to area high schools. Research areas to be investigated include bi-functional catalysis, model studies of thin films, molecular dynamics investigations of the stability of mutants, solving the vibrational Schrödinger equation for large systems and the effect of black body radiation on atomic transition frequencies. In the high school outreach program, faculty, undergraduate and graduate students from San Diego State University will assist in chemistry instruction at the high schools using molecular modeling and visualization software.
A computer cluster is a group of linked computers that work in concert to achieve vastly more computational power that the individual machines. These clusters make it possible to solve complex problems in computational chemistry. Such calculations, often used in conjunction with experimental data, allow chemists to generate virtual images of many types of complex chemical phenomena. The computational infrastructure made available by this award will be used in sophisticated research projects and to introduce students to scientific computing.
(i) We have simulated the chemical reaction to add water to a hydrocarbon such as acetylene to show how a third compound (the catalyst) can accelerate the reaction by stabilizing the hydrogen atoms that move from one bond to another. Based on this study, we can reproduce this simulation for many other similar reactions and catalysts, and the work will likely lead to the development of more energy-efficient and ecologically benign pathways for the synthesis of useful compounds and materials. (ii) We have successfully simulated the behavior of polymers under stress. This will lead to improved simulations of polymeric materials in engineering applications. (iii) We have developed a web-based service for predicting the vibrational motions of atoms in small molecules. This will allow users without expertise in quantum chemistry to predict the effects of even very complex vibrational motions on studies of any chemical system. (iv) We have predicted temperature-dependent effects on the stability of possible atomic clock standards, which may lead to better clocks. (v) We have formulated a more accurate interpretation of atomic-resolution images of graphite, which will lead to a better understanding of the energetics of the material. Through all of these studies, we have closely trained roughly twenty graduate and undergraduate students in the use of advanced tools in molecular physics. In addition, over 1000 middle and high school students have had an opportunity to use research-grade molecular modeling software, to see how modern chemists visualize and simulate properties of novel chemical systems. These educational outreach activities we hope will inspire many schoolchildren to continue into higher education, and to consider further study and careers in the sciences.
