Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

Handle URI:
http://hdl.handle.net/10754/611335
Title:
Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates
Authors:
Kadoura, Ahmad Salim ( 0000-0001-9317-682X ) ; Narayanan Nair, Arun Kumar; Sun, Shuyu ( 0000-0002-3078-864X )
Abstract:
Molecular dynamics simulations were carried out to study the structural and transport properties of carbon dioxide, methane, and their mixture at 298.15 K in Na-montmorillonite clay in the presence of water. The simulations show that, the self-diffusion coefficients of pure CO2 and CH4 molecules in the interlayers of Na-montmorillonite decrease as their loading increases, possibly because of steric hindrance. The diffusion of CO2 in the interlayers of Na-montmorillonite, at constant loading of CO2, is not significantly affected by CH4 for the investigated CO2/CH4 mixture compositions. We attribute this to the preferential adsorption of CO2 over CH4 in Na-montmorillonite. While the presence of adsorbed CO2 molecules, at constant loading of CH4, very significantly reduces the self-diffusion coefficients of CH4, and relatively larger decrease in those diffusion coefficients are obtained at higher loadings. The preferential adsorption of CO2 molecules to the clay surface screens those possible attractive surface sites for CH4. The competition between screening and steric effects leads to a very slight decrease in the diffusion coefficients of CH4 molecules at low CO2 loadings. The steric hindrance effect, however, becomes much more significant at higher CO2 loadings and the diffusion coefficients of methane molecules significantly decrease. Our simulations also indicate that, similar effects of water on both carbon dioxide and methane, increase with increasing water concentration, at constant loadings of CO2 and CH4 in the interlayers of Na-montmorillonite. Our results could be useful, because of the significance of shale gas exploitation and carbon dioxide storage.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Transport Phenomena Lab
Citation:
Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates 2016 The Journal of Physical Chemistry C
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
26-May-2016
DOI:
10.1021/acs.jpcc.6b02748
Type:
Article
ISSN:
1932-7447; 1932-7455
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST), Kingdom of Saudi Arabia. A. K. and A. K. N. N. gratefully acknowledge computational facilities and the MedeA environment provided at KAUST.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02748
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Transport Phenomena Lab

Full metadata record

DC FieldValue Language
dc.contributor.authorKadoura, Ahmad Salimen
dc.contributor.authorNarayanan Nair, Arun Kumaren
dc.contributor.authorSun, Shuyuen
dc.date.accessioned2016-06-01T06:48:36Z-
dc.date.available2016-06-01T06:48:36Z-
dc.date.issued2016-05-26-
dc.identifier.citationMolecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates 2016 The Journal of Physical Chemistry Cen
dc.identifier.issn1932-7447-
dc.identifier.issn1932-7455-
dc.identifier.doi10.1021/acs.jpcc.6b02748-
dc.identifier.urihttp://hdl.handle.net/10754/611335-
dc.description.abstractMolecular dynamics simulations were carried out to study the structural and transport properties of carbon dioxide, methane, and their mixture at 298.15 K in Na-montmorillonite clay in the presence of water. The simulations show that, the self-diffusion coefficients of pure CO2 and CH4 molecules in the interlayers of Na-montmorillonite decrease as their loading increases, possibly because of steric hindrance. The diffusion of CO2 in the interlayers of Na-montmorillonite, at constant loading of CO2, is not significantly affected by CH4 for the investigated CO2/CH4 mixture compositions. We attribute this to the preferential adsorption of CO2 over CH4 in Na-montmorillonite. While the presence of adsorbed CO2 molecules, at constant loading of CH4, very significantly reduces the self-diffusion coefficients of CH4, and relatively larger decrease in those diffusion coefficients are obtained at higher loadings. The preferential adsorption of CO2 molecules to the clay surface screens those possible attractive surface sites for CH4. The competition between screening and steric effects leads to a very slight decrease in the diffusion coefficients of CH4 molecules at low CO2 loadings. The steric hindrance effect, however, becomes much more significant at higher CO2 loadings and the diffusion coefficients of methane molecules significantly decrease. Our simulations also indicate that, similar effects of water on both carbon dioxide and methane, increase with increasing water concentration, at constant loadings of CO2 and CH4 in the interlayers of Na-montmorillonite. Our results could be useful, because of the significance of shale gas exploitation and carbon dioxide storage.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST), Kingdom of Saudi Arabia. A. K. and A. K. N. N. gratefully acknowledge computational facilities and the MedeA environment provided at KAUST.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02748en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02748.en
dc.titleMolecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydratesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Transport Phenomena Laben
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.eprint.versionPost-printen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorKadoura, Ahmad Salimen
kaust.authorNarayanan Nair, Arun Kumaren
kaust.authorSun, Shuyuen
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