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dc.contributor.authorChoudhary, Nilesh
dc.contributor.authorChe Ruslan, Mohd Fuad Anwari
dc.contributor.authorNair, Arun Kumar Narayanan
dc.contributor.authorSun, Shuyu
dc.date.accessioned2021-02-02T11:11:07Z
dc.date.available2021-02-02T11:11:07Z
dc.date.issued2021-01-13
dc.date.submitted2020-08-01
dc.identifier.citationChoudhary, N., Che Ruslan, M. F. A., Narayanan Nair, A. K., & Sun, S. (2020). Bulk and Interfacial Properties of Alkanes in the Presence of Carbon Dioxide, Methane, and Their Mixture. Industrial & Engineering Chemistry Research. doi:10.1021/acs.iecr.0c04843
dc.identifier.issn0888-5885
dc.identifier.issn1520-5045
dc.identifier.doi10.1021/acs.iecr.0c04843
dc.identifier.urihttp://hdl.handle.net/10754/667182
dc.description.abstractMolecular dynamics simulations were conducted to investigate the bulk and interfacial properties of alkanes in the presence of CH4, CO2, and their mixture under reservoir conditions. Theoretical analysis based on the predictive Peng− Robinson equation of state in combination with density gradient theory was used for comparison with the simulation results. Linear, branched, and cyclic alkanes (C7−C19) were considered for this study. We observed preferential dissolution in the alkane-rich phase and accumulation in the interfacial region of CO2 from the CH4/CO2 mixture. The solubility of CH4 and CO2 generally decreases with the number of carbon atoms in the alkane molecule n and are relatively lower in the presence of cycloalkanes. Our results show that at a fixed temperature and pressure, the interfacial tension (IFT) values of the CO2 + alkane system increase with the addition of CH4. These IFTs increase with n and are relatively higher in the presence of cycloalkanes. The cyclization effects are more important than branching effects for the bulk and interfacial properties of the studied systems. Our results may help to improve the understanding of the effects of impurities like CH4 on CO2enhanced oil recovery under reservoir conditions.
dc.description.sponsorshipThis publication is based upon work supported by the King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) under award no. OSR-2019-CRG8-4074. N.C., M.F.A.C.R., and A.K.N.N. would like to thank computational support from KAUST.
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.iecr.0c04843
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in [JournalTitle], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.iecr.0c04843.
dc.titleBulk and Interfacial Properties of Alkanes in the Presence of Carbon Dioxide, Methane, and Their Mixture
dc.typeArticle
dc.contributor.departmentComputational Transport Phenomena Lab
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalIndustrial & Engineering Chemistry Research
dc.rights.embargodate2022-01-13
dc.eprint.versionPost-print
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
pubs.publication-statusPublished
kaust.personChoudhary, Nilesh
kaust.personChe Ruslan, Mohd Fuad Anwari
kaust.personNair, Arun Kumar Narayanan
kaust.personSun, Shuyu
kaust.grant.numberOSR-2019-CRG8-4074
dc.date.accepted2020-12-18
dc.identifier.eid2-s2.0-85099093612
refterms.dateFOA2021-02-02T11:11:07Z
kaust.acknowledged.supportUnitOffice of Sponsored Research (OSR)


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