Geochemical processes in much of the earth’s crust occur principally at the interfaces between mineral surfaces pore fluids and for expandable clay minerals in the interlayer galleries. The combination of spectroscopy and computational chemical modeling is a very effective approach to investigate these processes at the molecular level. This presentation will discuss the complementary capabilities to NMR spectroscopy and computational molecular dynamics (MD) modeling to address questions concerning the structure, dynamics and energetics of aqueous and CO2-dominated fluids at mineral surfaces and in clay interlayers. Examples will focus on processes relevant to geological C-sequestration and petroleum reservoirs, including 13C NMR of 13CO2, 2H NMR of 2H2O, and molecular modeling using traditional and Grand Canonical MD methods.
About the Speaker: Dr. R. James Kirkpatrick
R. James Kirkpatrick is dean of the College of Natural Science and Professor of Earth and Environmental Sciences and Chemistry at Michigan State University. His current research focuses on understanding the structure, energetics and dynamics of fluid-mineral interactions using the combined capabilities of experimental spectroscopic methods (principally NMR) and computational molecular modeling. Recent research projects include investigating of the interactions among aqueous and CO2-rich fluids, clay minerals, and natural organic matter, and the structure and energetics of amorphous calcium carbonate. His previous research has involved structural phase transitions in minerals, the structure of natural and technologically important glasses, the structure and reactivity of Portland cement minerals, and the NMR properties of silicate and oxy-salt minerals.
Hosts: Ben Gilbert and Bhavna Arora
Distinguished Scientist Seminar