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• W2891049858 abstract "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 ..." @default.
• W2891049858 created "2018-09-27" @default.
• W2891049858 creator A5011422724 @default.
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• W2891049858 creator A5054596487 @default.
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• W2891049858 date "2018-09-21" @default.
• W2891049858 modified "2023-10-08" @default.
• W2891049858 title "Competitive Adsorption of H₂O and CO₂ in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites" @default.
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• W2891049858 doi "https://doi.org/10.1021/acs.jpcc.8b06602" @default.
• W2891049858 hasPublicationYear "2018" @default.
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