Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite

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

doi:10.1021/acs.jpcc.7b06825

Title: Molecular Dynamics Study of CO₂ and H₂O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite

Journal Article · 10 October 2017 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.7b06825 · OSTI ID:1482389

Loganathan, Narasimhan ^[1];

^[2];

^[3];

^[4]; Kirkpatrick, R. James ^[5]

Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry; Univ. College London, London (United Kingdom). Dept. of Chemical Engineering
St. Mary’s College of Maryland, St. Mary's City, MD (United States). Dept. of Chemistry and Biochemistry
Subatomic Physics and Associated Technologies (SUBATECH) Lab., Nantes (France). Inst. Mines-Télécom Atlantique
Michigan State Univ., East Lansing, MI (United States). College of Natural Science

Grand Canonical Molecular Dynamics (GCMD) simulations were performed to investigate the intercalation of CO₂ and H₂O molecules in the interlayers of the smectite clay, Na-hectorite, at temperatures and pressures relevant to petroleum reservoir and geological carbon sequestration conditions and in equilibrium with H₂O-saturated CO₂. The computed adsorption isotherms indicate that CO₂ molecules enter the interlayer space of Na-hectorite only when it is hydrated with approximately three H₂O molecules per unit cell. The computed immersion energies show that the bilayer hydrate structure (2WL) contains less CO₂ than the monolayer structure (1WL) but that the 2WL hydrate is the most thermodynamically stable state, consistent with experimental results for a similar Na-montmorillonite smectite. Under all T and P conditions examined (323–368 K and 90–150 bar), the CO₂ molecules are adsorbed at the midplane of clay interlayers for the 1WL structure and closer to one of the basal surfaces for the 2WL structure. Interlayer CO₂ molecules are dynamically less restricted in the 2WL structures. The CO₂ molecules are preferentially located near basal surface oxygen atoms and H₂O molecules rather than in coordination with Na+ ions. Accounting for the orientation and flexibility of the structural -OH groups of the clay layer has a significant effect on the details of the computed structure and dynamics of H₂O and CO₂ molecules but does not affect the overall trends with changing basal spacing or the principal structural and dynamical conclusions. Temperature and pressure in the ranges examined have little effect on the principal structural and energetic conclusions, but the rates of dynamical processes increase with increasing temperature, as expected.

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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)

Grant/Contract Number:: FG02-08ER15929

OSTI ID:: 1482389

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 44 Vol. 121; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Molecular Dynamics Study of CO₂ and H₂O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite