MRI: Acquisition of a Computer Cluster for Undergraduate Chemistry Research and Teaching by the Midwest Undergraduate Computational Chemistry Consortium (MU3C)

Hope College, Holland MI

Investigators

Abstract

With this award from the Major Research Instrumentation (MRI) program, Professor Brent P. Krueger and colleagues William Polik of Hope College, Scott E. Feller of Wabash College, Keith T. Kuwata of Macalaster College and Daniela Kohen from Carleton College will acquire a computer cluster for computational research and education. It will support projects at Wabash College and Carleton College focused on molecular dynamics and Monte Carlo simulations to study aluminosilicates (zeolites) that act as gas absorbents and to investigate problems in membrane biophysics such as polyunsaturated fatty acids in lipid-protein interactions. Quantum mechanical methods will be used to support projects at Hope College, Ripon College, Temple University and the University of Wisconsin-River Falls including computation of highly accurate potential energy surfaces to interpret molecular spectra and predict reaction pathways, studies of silver-based catalysts, characterization of electronically excited states and solvation effects for a variety of systems, and the photochemical deoxygenation of aromatic sulfoxides and selenoxides. Combined quantum chemical and statistical/dynamical calculations will be employed at Hope College, Macalaster College, and Grand Valley State College to model fluorescent probe behavior, to study high-energy intermediates that impact atmospheric chemistry, and to investigate the formation, aging, and radiative properties of tropospheric aerosols, which impact air quality, visibility, and global climate change. Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at eight institutions training them in computational chemistry methodology with a modern computer system.