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dc.contributor.authorNair, Arun Kumar Narayanan
dc.contributor.authorAnwari Che Ruslan, Mohd Fuad
dc.contributor.authorRamirez Hincapie, Marcia Luna
dc.contributor.authorSun, Shuyu
dc.date.accessioned2022-04-12T12:20:22Z
dc.date.available2022-04-12T12:20:22Z
dc.date.issued2022-04-11
dc.identifier.citationNarayanan Nair, A. K., Anwari Che Ruslan, M. F., Ramirez Hincapie, M. L., & Sun, S. (2022). Bulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture. Industrial & Engineering Chemistry Research. https://doi.org/10.1021/acs.iecr.2c00249
dc.identifier.issn0888-5885
dc.identifier.issn1520-5045
dc.identifier.doi10.1021/acs.iecr.2c00249
dc.identifier.urihttp://hdl.handle.net/10754/676234
dc.description.abstractWe present an overview of the molecular simulations performed to understand the two-phase behavior of brine or alkane in the presence of CH4, CO2, and their mixture at reservoir conditions. The simulation results of bulk and interfacial properties of these systems compared well with experimental data and theoretical estimates obtained using, for example, density gradient theory based on CPA (with Debye–Hückel electrostatic term) and PC-SAFT EoSs. Here, CO2 is preferentially dissolved in the water-rich or alkane-rich phase and enriched at the interface from the CH4/CO2 equimolar mixture. The fact that the interfacial enrichment in CO2 was much higher than that of CH4 explained the relatively steep decrease in the interfacial tension (IFT) with pressure in brine+CO2 and alkane+CO2 systems. IFTs of brine+CH4+CO2 and alkane+CH4+CO2 systems decreased with increasing mole fraction of CO2 in the CH4/CO2-rich phase. Solubilities of CH4 and CO2 in the water-rich phase decreased with the addition of salt (salting-out effect). This effect followed the order NaCl < CaCl2. IFTs of brine+CH4/CO2 systems linearly increased as the salt concentration increased. Here, the larger slopes in the presence of CaCl2 are due to stronger hydration and repulsion from the interface of Ca2+ ions. Solubilities of CH4 and CO2 in the alkane-rich phase generally decreased with increasing alkane size nc. These solubilities were relatively lower in the cycloalkane-rich phase, while linear and branched alkanes gave similar results. IFTs of alkane+CH4/CO2 systems increased as nc increased and a relatively high IFT was obtained in cycloalkane+CH4/CO2 systems.
dc.description.sponsorshipKing Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) under Award No. OSR-2019-CRG8-4074
dc.description.sponsorshipComputational facilities provided by KAUST
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.iecr.2c00249
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Industrial & Engineering Chemistry Research, 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.2c00249.
dc.titleBulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentComputational Transport Phenomena Laboratory
dc.contributor.departmentEarth Science and Engineering Program
dc.identifier.journalIndustrial & Engineering Chemistry Research
dc.rights.embargodate2023-04-11
dc.eprint.versionPost-print
kaust.personNair, Arun Kumar Narayanan
kaust.personAnwari Che Ruslan, Mohd Fuad
kaust.personRamirez Hincapie, Marcia Luna
kaust.personSun, Shuyu
kaust.grant.numberOSR-2019-CRG8-4074
kaust.acknowledged.supportUnitOffice of Sponsored Research (OSR)


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