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

Abstract

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.

Authors:
 [1]; ORCiD logo [2]
  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); AECOM, Pittsburgh, PA (United States)
Publication Date:
Research Org.:
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 Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1482358
Alternate Identifier(s):
OSTI ID: 1543362
Grant/Contract Number:  
[FE0004000]
Resource Type:
Accepted Manuscript
Journal Name:
Fluid Phase Equilibria
Additional Journal Information:
[ Journal Volume: 472]; 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. Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces. United States: N. p., 2018. Web. doi:10.1016/j.fluid.2018.05.019.
Chong, Leebyn, & Myshakin, Evgeniy M. Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces. United States. doi:10.1016/j.fluid.2018.05.019.
Chong, Leebyn, and Myshakin, Evgeniy M. Fri . "Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces". United States. doi:10.1016/j.fluid.2018.05.019. https://www.osti.gov/servlets/purl/1482358.
@article{osti_1482358,
title = {Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces},
author = {Chong, Leebyn and Myshakin, Evgeniy M.},
abstractNote = {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.},
doi = {10.1016/j.fluid.2018.05.019},
journal = {Fluid Phase Equilibria},
number = ,
volume = [472],
place = {United States},
year = {2018},
month = {5}
}

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