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NS&M Colloquium: NMR Spectroscopy and Computational Molecular Dynamics Modeling
October 4, 2017 @ 4:45 pm - 6:00 pm
With Dr. James Kirkpatrick (Michigan State University)
The earth is a dynamic and extraordinarily complex chemical processor. In much of the its outer 10’s of kilometers (the crust) most chemical reactions take place at the interface between minerals and a fluid filling the pores between mineral grains. These pore fluids are most commonly aqueous solutions but also include petroleum, natural gas and supercritical CO 2 -rich fluids. Understanding the reactions among these various components is challenging because of the complex chemical compositions and structures and the elevated pressures and temperature in the earth’s interior. Investigating fluid-mineral interfaces and clay interlayers on the molecular scale are especially challenging and requires application of advanced spectroscopic and computational molecular modeling approaches.
This talk will discuss how the combination of experimental NMR spectroscopy and computational molecular dynamics (MD) modeling provides unique insight into the structure, dynamics and energetics of fluid-mineral interactions. Focus will be on the complementary capabilities of the experimental and computational approaches and applications relevant clay minerals and geological C-sequestration. Examples will include NMR results for relevant cations (e.g., 23 Na, 43 Ca, and 133 Cs), 13 CO 2 , 2 H 2 O, and molecular modeling using traditional and Grand Canonical MD methods.