R. James Kirkpatrick
Research in the Kirkpatrick laboratory focuses on understanding the structure, dynamics and energetics of materials of importance in geochemistry and in materials applications. Current efforts are on H2O, CO2, CH4, and a range of cations in 2-D nano-confinement and in meso-scale pores with applications to fluids in soils and other near-surface geochemical environments, and to geological C-sequestration and enhanced oil and gas production. Our research approach involves the combined application of experimental solid-state NMR, other spectroscopic methods, and X-ray diffraction with computational molecular modeling. The NMR studies include MAS experiments using newly developed in situ high pressure and temperature techniques. The computational modeling uses principally molecular dynamics (MD) approaches, including recently developed grand canonical MD methods (GCMD).
Loganathan, N., Yazaydin, A.O., Bowers, G.M., Kalinichev, A.G., and Kirkpatrick, R. J., 2016, Cation and water structure, dynamics and energetics in smectite clays: a molecular dynamics study of Cahectorite, J. Phys. Chem. C, 120, 12429-12439.
Bowers, G.M., Schaef, H.T., Loring J.S., Hoyt, D.W., Burton, S.D., Walter E.D., and Kirkpatrick, R.J., 2017, Role of cations in CO2 adsorption, dynamics, and hydration in smectite clays under in situ supercritical CO2 conditions, J. Phys. Chem. C, 121, 577-592.
Schaef, H.T., Loganathan, N., Bowers, G.M., Kirkpatrick, R.J., Yazaydin, A.O., Burton, S.D., Hoyt, D.W., Ilton, E.S., Thanthiriwatte, K.S., Dixon, D.A., McGrail, B.P., Rosso, and Loring, J.S., 2017, Tipping point for expansion of layered aluminosilicates in weakly polar solvents: supercritical CO2, ACS Applied Materials and Interfaces, 9, 36783-36791.
Saharay, M., and Kirkpatrick, R.J., 2017, Water dynamics in hydrated amorphous materials: a molecular dynamics study of the effects of dehydration in amorphous calcium carbonate, Phys. Chem. Chem Phys., 19, 29594-29600.
Loganathan, N., Bowers, G.M., Yazaydin, A.O., Schaef, H.T., Loring, J.S., Kalinichev, A.G., and Kirkpatrick, R.J. 2018, Clay swelling in dry supercritical carbon dioxide: effects of interlayer cations on the structure, dynamics and energetics of CO2 intercalation probed by XRD, NMR, and GCMD simulations, J. Phys. Chem. C, 122, 4391-4402.