Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces

Chong, Leebyn; Myshakin, Evgeniy M.

doi:10.1016/j.fluid.2018.05.019

Title: Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces

Journal Article · Fri May 18 00:00:00 EDT 2018 · Fluid Phase Equilibria

DOI:https://doi.org/10.1016/j.fluid.2018.05.019· OSTI ID:1482358

Chong, Leebyn ^[1];

^[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); AECOM, Pittsburgh, PA (United States)

Molecular dynamics and Monte Carlo simulation studies were carried out here to investigate adsorption behavior of carbon dioxide and methane mixtures on illitic clay surfaces under dry conditions. Various compositions of the mixtures and distributions of isomorphic substitutions in clay layers were chosen to explore competitive adsorption depending on component concentration and charge localization. The simulations show that carbon dioxide is preferentially sorbed on the illitic surface and is capable to promote methane desorption. Density distributions of the molecular species in pore space reveal formation of multilayers on the clay surfaces at elevated pressures. Finally, mixed adsorption isotherms were compared with adsorption isotherms of pure compounds and thermodynamic quantities were reported to characterize the interaction of the carbon dioxide and methane with the clay surface.

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Research Organization:: National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); AECOM, Pittsburgh, PA (United States); Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0004000

OSTI ID:: 1482358

Alternate ID(s):: OSTI ID: 1543362

Journal Information:: Fluid Phase Equilibria, Vol. 472; ISSN 0378-3812

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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