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Molecular Modeling from the Mantle to Mars

Abstract: Modeling geochemical reactions can be a versatile tool for understanding Earth's processes. This talk will briefly cover methods of molecular modeling with classical and quantum techniques, but it will mainly focus on applications to a variety of problems. Beginning with work on modeling melts and melting in the mantle, the utility of computational techniques for expanding upon the range and detail of high P and T experiments will be explored.

Research on the volatiles H2O and CO2 in aluminosilicate melts will be discussed via the connection to experimental observables such as IR/Raman and NMR spectra as well as diffusion and viscosity measurements. Aqueous reactions and the role of molecular modeling in isotope geochemistry will be introduced as well as simulating interfacial phenomenon such as the interaction of supercritical CO2 with clay surfaces. Potential future research directions will be provided to expand the horizons for linking computational chemistry with analytical, experimental, and field work in the geosciences.

Biography: James D. Kubicki received his Ph.D. in Geochemistry from Yale University in 1990. He worked as a postdoctoral fellow for the Carnegie Institution of Washington, Caltech, and the U.S. Navy before joining the faculty at Penn State in 1998. He was a Professor in Geosciences at Penn State before becoming Chair of Earth, Environmental & Resource Sciences at The University of Texas at El Paso in 2015. He applies molecular modeling techniques to a variety of geochemical problems to connect observed thermodynamic, kinetic, and spectroscopic data to mechanisms of reactions.