Competitive Adsorption of H 2 O and CO 2 in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites

Loganathan, Narasimhan; Bowers, Geoffrey M.; Yazaydin, A. Ozgur; Kalinichev, Andrey G.; Kirkpatrick, R. James

doi:10.1021/acs.jpcc.8b06602

Competitive Adsorption of H ₂ O and CO ₂ in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites

Journal Article · Fri Jun 01 00:00:00 EDT 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b06602· OSTI ID:1543652

^[1]; ^[2]; ^[3]; ^[4]; Kirkpatrick, R. James ^[5]

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, London (United Kingdom). Dept. of Chemical Engineering
Laboratoire SUBATECH, UMR 6457—Institut Mines-Télécom Atlantique, Université de Nantes, CNRS/IN2P3, 44307 Nantes, France
Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry, and Dept of Earth and Environmental Sciences

The intercalation of H₂O, CO₂, and other fluid species in expandable clay minerals (smectites) may play a significant role in controlling the behavior of these species in geological carbon sequestration and enhanced petroleum production and has been the subject of intensive study in recent years. This paper reports the results of a computational study of the effects of the properties of the charge-balancing, exchangeable cations on H₂O and CO₂ intercalation in the smectite mineral, hectorite, in equilibrium with an H₂O-saturated supercritical CO₂ fluid under reservoir conditions using grand canonical molecular dynamics methods. The results show that the intercalation behavior is greatly different for the cations with relatively low hydration energies and high affinities for CO₂ (here Cs⁺) than for cations with higher hydration energies (here Ca²⁺). With Cs⁺, CO₂ intercalation occurs in a 1-layer structure and does not require H₂O intercalation, whereas with Ca²⁺, the presence of a sub-monolayer of H₂O is required for CO₂ intercalation. The computational results provide a detailed structural, dynamical, and energetic insight into the differences in the intercalation behavior and are in excellent agreement with in situ experimental X-ray diffraction, infrared, quartz crystal microbalance, and nuclear magnetic resonance results for smectite materials obtained under reservoir conditions.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Michigan State Univ., East Lansing, MI (United States)

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

Grant/Contract Number:: FG02-08ER15929

OSTI ID:: 1543652

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 41 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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