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

Chong, Leebyn; Myshakin, Evgeniy M.

doi:10.1016/j.fluid.2019.112333

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

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Abstract

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.

Authors:

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

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

Publication Date:: Wed Jan 15 00:00:00 EST 2020

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1635622

Alternate Identifier(s):: OSTI ID: 1567706

Grant/Contract Number:: 89243318CFE000003

Resource Type:: Accepted Manuscript

Journal Name:: Fluid Phase Equilibria

Additional Journal Information:: Journal Volume: 504; Journal ID: ISSN 0378-3812

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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

Citation Formats


                    Chong, Leebyn, and Myshakin, Evgeniy M. The effect of residual water content on preferential adsorption in carbon dioxide – methane – illite clay minerals: A molecular simulation study.  United States: N. p., 2020. 
Web.  doi:10.1016/j.fluid.2019.112333.

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                    Chong, Leebyn, & Myshakin, Evgeniy M. The effect of residual water content on preferential adsorption in carbon dioxide – methane – illite clay minerals: A molecular simulation study.  United States.  https://doi.org/10.1016/j.fluid.2019.112333

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                    Chong, Leebyn, and Myshakin, Evgeniy M. Wed .  
"The effect of residual water content on preferential adsorption in carbon dioxide – methane – illite clay minerals: A molecular simulation study".  United States.  https://doi.org/10.1016/j.fluid.2019.112333.  https://www.osti.gov/servlets/purl/1635622.

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@article{osti_1635622,

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

  author       = {Chong, Leebyn and Myshakin, Evgeniy M.},

  abstractNote = {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.},

  doi          = {10.1016/j.fluid.2019.112333},

  journal      = {Fluid Phase Equilibria},

  number       = ,

  volume       = 504,

  place        = {United States},

  year         = {Wed Jan 15 00:00:00 EST 2020},

  month        = {Wed Jan 15 00:00:00 EST 2020}

}

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