Actions for Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite [electronic resource].

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Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite [electronic resource].

Published
Washington, D.C. : United States. Office of the Assistant Secretary of Energy for Fossil Energy, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
44 pages : digital, PDF file
Additional Creators
National Energy Technology Laboratory (U.S.), United States. Office of the Assistant Secretary of Energy for Fossil Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
In this study, classical molecular dynamics simulations and density functional theory (DFT)-based molecular dynamics are used to elucidate the process of CO2 intercalation into hydrated Na-montmorillonite at P-T conditions relevant to geological formations suitable for CO2 storage. Of particular interest are the structural and transport properties of interlayer species after CO2 intercalation. The conducted simulations allowed the research team to quantify expansion/contraction of smectite as a function of CO2 and H2O compositions. The resulting swelling curves can be used to gauge the amount of stored CO2, compare it to the experiment, and estimate changes in geomechanical properties of the storage formation. The obtained results showed that the infrared signal of the asymmetric stretch vibration of CO2 molecule is extremely sensitive to the solvent environment. The extent of the frequency shift relative to the gas-phase value can be used to probe hydration level in the interlayer with intercalated CO2. Interaction of supercritical CO2 with brine in deep geological formations promotes an increase of hydrophobicity of clay surfaces. As a result of wettability alteration, estimated diffusion constants of CO2 and H2O increase with the increased CO2 load; this can contribute to faster migration of CO2 throughout the formation.
Report Numbers
E 1.99:netl--trs-11-2016
netl--trs-11-2016
Subject(s)
Note
Published through SciTech Connect.
11/22/2016.
"netl--trs-11-2016"
Myshakin, Evgeniy [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)]; Saidi, Wissam [Univ. of Pittsburgh, PA (United States)]; Romanov, Vyacheslav [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)]; Cygan, Randall [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)]; Jordan, Kenneth [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Univ. of Pittsburgh, PA (United States)]; Guthrie, George [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)].
Funding Information
00000
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