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

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

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

Journal Article · Wed Feb 07 23:00:00 EST 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b12270· OSTI ID:1483686

^[1]; ^[2]; ^[3]; ^[4]; Loring, John S. ^[4]; ^[5]; Kirkpatrick, R. James ^[6]

Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
St. Mary's College of Maryland, St. Mary's City, MD (United States). Dept. of Chemistry and Biochemistry
Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry; Univ. College London (United Kingdom). Dept. of Chemical Engineering
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Laboratoire SUBATECH, Nantes (France)
Michigan State Univ., East Lansing, MI (United States). College of Natural Science

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FG02-08ER15929

OSTI ID:: 1483686

Alternate ID(s):: OSTI ID: 1502419

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

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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