Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO2 Intercalation in Montmorillonite and Beidellite

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• 作者：Meysam Makaremi ; Kenneth D. Jordan ; George D. Guthrie ; Evgeniy M. Myshakin
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：July 9, 2015
• 年：2015
• 卷：119
• 期：27
• 页码：15112-15124
• 全文大小：644K
• ISSN：1932-7455

文摘

Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na鈥搈ontmorillonite and Na鈥揵eidellite interacting with CO₂ and H₂O at pressure and temperature conditions relevant for geological storage aquifers. The calculated swelling free energy curves show stable monolayer and bilayer configurations of the interlayer species for Na鈥搈ontmorillonite, while only the monolayer structure is found to be stable for Na鈥揵eidellite. The calculations show that CO₂ is intercalated into hydrated clay phases at concentrations greatly exceeding its solubility in bulk water. This suggests that expandable clay minerals are good candidates for storing carbon dioxide in interlayer regions. For Na鈥揵eidellite the CO₂ molecule distribution is mainly controlled by the position of the isomorphic substitutions, while for Na鈥搈ontmorillonite the hydrated sodium ions play an important role in establishing the CO₂ distribution.