Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO 2 Intercalation Probed by XRD, NMR, and GCMD Simulations

Loganathan, Narasimhan; Bowers, Geoffrey M.; Yazaydin, A. Ozgur; Schaef, H. Todd; Loring, John S.; Kalinichev, Andrey G.; Kirkpatrick, R. James

doi:10.1021/acs.jpcc.7b12270

Title: Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO ₂ Intercalation Probed by XRD, NMR, and GCMD Simulations

Journal Article · Tue Feb 20 00:00:00 EST 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b12270· OSTI ID:1502419

;

^[1];

^[2];

^[3]; Loring, John S. ^[3];

^[4]; Kirkpatrick, R. James

Department of Chemistry and Biochemistry, St. Mary’s College of Maryland, St. Mary’s City, Maryland 20686, United States
Department of Chemical Engineering, University College London, London WC1E7JE, U.K.
Pacific Northwest National Laboratory, Richland, Washington 99352, United States
Laboratoire SUBATECH (UMR 6457—Institut Mines-Télécom Atlantique, Université de Nantes, CNRS/IN2P3), 44307 Nantes, France

In situ X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) experiments combined with molecular dynamics simulations using the grand canonical ensemble [grand canonical molecular dynamics (GCMD)] show that the cation size, charge, and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical scCO2 (scCO2) under conditions relevant to petroleum reservoirs and geological CO2 sequestration conditions. The GCMD results show that the smectite mineral, hectorite, containing interlayer alkali and alkaline earth cations with small ionic radii and high solvation energies (e.g., Na+ and Ca2+) does not intercalate CO2 and that the fully collapsed interlayer structure is the most energetically stable configuration. With Cs+ and Ba2+, the monolayer structure is the stable configuration, and CO2 should spontaneously enter the interlayer. With Cs+, there is not even an energy barrier for CO2 intercalation, in agreement with the XRD and NMR results. 13C NMR and simulations show that the average orientation of the intercalated CO2 is with their O-C-O axes parallel to the basal clay surface and that they undergo a rapid rotation about an axis perpendicular to the main molecular axis. The simulations show that the strength of the interaction between the exchangeable cation and the clay structure dominates the intercalation energetics in dry scCO2.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Fossil Energy (FE)

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1502419

Report Number(s):: PNNL-SA-136310

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 8; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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Title: Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO ₂ Intercalation Probed by XRD, NMR, and GCMD Simulations