Molecular simulations of competitive adsorption of carbon dioxide - methane mixture on illitic clay surfaces [electronic resource]
Molecular Simulations; Clay Minerals; Shales; Mixed Isotherms; Carbon Dioxide Storage And Enhanced Gas Production.
Saved in:
| Online Access: |
Full Text (via OSTI) |
|---|---|
| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Office of the Assistant Secretary of Energy for Fossil Energy ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2018.
|
| Subjects: |
| Summary: | Molecular Simulations; Clay Minerals; Shales; Mixed Isotherms; Carbon Dioxide Storage And Enhanced Gas Production. |
|---|---|
| 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. |
| Item Description: | Published through SciTech Connect. 05/18/2018. Fluid Phase Equilibria 472 ISSN 0378-3812 AM. Leebyn Chong; Evgeniy M. Myshakin. |
| Physical Description: | p. 185-195 : digital, PDF file. |