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Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations

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dc.contributor.authorRamdin, Mahinder
dc.contributor.authorBalaji, Sayee P.
dc.contributor.authorVicent Luna, José Manuel
dc.contributor.authorGutiérrez Sevillano, Juan José
dc.contributor.authorCalero, Sofía
dc.contributor.authorde Loos, Theo W.
dc.contributor.authorVlugt, Thijs, J. H.
dc.date.accessioned2024-02-09T08:18:57Z
dc.date.available2024-02-09T08:18:57Z
dc.date.issued2014-09-22
dc.descriptionFinancial support by ADEM, A green Deal in Energy Materials, a program of the Dutch Ministry of Economic Affairs (Mahinder Ramdin). This work was performed as a part of the CATO-2 program, the Dutch national R&D program on CO2 capture, transport and storage, funded by the Dutch Ministry of Economic Affairs (Sayee Prasaad Balaji). This work was also supported by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organization for Scientific Research, NWO) (Mahinder Ramdin and Sayee Prasaad Balaji). The authors thank David Dubbeldam and Ariana Torres-Knoop for their support with the RASPA tool.
dc.description.abstractMonte Carlo simulations were used to compute the solubility of the pure gases CO2, CH4, CO, H2, N2, and H2S in the ionic liquid (IL) 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]. Simulations in the osmotic ensemble were performed to compute absorption isotherms at a temperature of 333.15 K using the versatile continuous fractional component Monte Carlo (CFCMC) method. The predicted gas solubilities and Henry constants are in good agreement with the experimental data. The Monte Carlo simulations correctly predict the observed solubility trend, which obeys the following order: H2S > CO2 > CH4 > CO > N2 > H2. Relevant separation selectivities for the precombustion process are calculated from the pure gas Henry constants and a comparisonwith experimental data is provided
dc.description.sponsorshipSistemas Físicos, Químicos y Naturales
dc.format.mimetypeapplication/pdf
dc.identifier.citationJ. Phys. Chem. C 2014, 118, 41, 23599–23604
dc.identifier.doi10.1021/jp5080434
dc.identifier.urihttps://hdl.handle.net/10433/19981
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.rights.accessRightsrestricted access
dc.subjectIonic Liquids
dc.subjectAdsorption
dc.subjectMolecular simulations
dc.titleSolubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations
dc.typejournal article
dc.type.hasVersionVoR
dspace.entity.typePublication
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relation.isAuthorOfPublicationc70b8a3b-c816-48a6-9673-23e6a29e47c0
relation.isAuthorOfPublication63103901-5b22-4313-9773-d244048de1a0
relation.isAuthorOfPublication.latestForDiscovery11a065e7-ed46-4c99-90d2-26bbedea4d02

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