The effect of residual water content on preferential adsorption in carbon dioxide – methane – illite clay minerals: A molecular simulation study

Journal Article · 14 January 2020 · Fluid Phase Equilibria

DOI: https://doi.org/10.1016/j.fluid.2019.112333 · OSTI ID:1635622

Chong, Leebyn ^[1]; Myshakin, Evgeniy M. ^[2]

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1. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
2. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Leidos Research Support Team (LRST), Pittsburgh, PA (United States)

In this work, a combination of Monte Carlo and molecular dynamics simulations was carried out to estimate mixed CO₂/CH₄ adsorption isotherms on illite surfaces in the presence of water. Three bulk phase mixture compositions are explored to study the effect of concentrations on competitive sorption in illite bearing two positions for the isomorphic substitutions. The computed isotherms are compared with those predicted for dry systems to deduce the effect of water on CO₂ and CH₄ interactions with the clay surfaces. The hydration of the counter-balancing ions in pore space is studied to evaluate sorption-desorption processes at the basal clay surfaces. Sensitivity parameters reflecting preferential CO₂/CH₄ sorption, density profiles, and surface occupancy times are reported and analyzed.

• Research Organization: National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
• Sponsoring Organization: USDOE Office of Fossil Energy (FE)
• Grant/Contract Number: 89243318CFE000003
• OSTI ID: 1635622
• Journal Information: Fluid Phase Equilibria, Journal Name: Fluid Phase Equilibria Vol. 504; ISSN 0378-3812
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Carbon dioxide storage and enhanced gas production
Clay minerals
Mixed isotherms
Molecular simulations
Shales