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dc.contributor.authorGarcía-Pérez, E.-
dc.contributor.authorParra Soto, José Bernardo-
dc.contributor.authorOvín Ania, María Concepción-
dc.contributor.authorGarcía Sánchez, Antonio-
dc.contributor.authorVan Baten, J. M.-
dc.contributor.authorKrishna, R.-
dc.contributor.authorDubbeldam, D.-
dc.contributor.authorCalero, S.-
dc.date.accessioned2009-02-25T16:05:06Z-
dc.date.available2009-02-25T16:05:06Z-
dc.date.issued2007-09-20-
dc.identifier.citationAdsorption 13(5-6): 469-476 (2007)en_US
dc.identifier.issn0929-5607-
dc.identifier.urihttp://hdl.handle.net/10261/10998-
dc.description8 pages, 8 figures.-- Printed version published Dec 2007.en_US
dc.description.abstractThe adsorption properties of CO2, N2 and CH4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO2/CH4, 50:50 CO2/N2, 10:90 CO2/N2 and 5:90:5 CO2/N2/CH4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO2 over N2 and CH4 that varies with the type of crystal and with the mixture bulk composition.en_US
dc.description.sponsorshipThis work is supported by the Spanish “Ministerio de Educación y Ciencia” (CTQ2007-63229/BQU), by the National Science Foundation (CTS-0507013), and by the resources, technical expertise and assistance provided by BSC-CNS. E. García-Pérez wishes to thank the MEC for a predoctoral fellowship. RK acknowledges the grant of a TOP subsidy from the Netherlands Foundation for Fundamental Research (NWO-CW) for intensification of reactors and NWO/NCF for provision of high performance computing resources. JBP thanks ITQ-CSIC for kindly supplying the silicalite.en_US
dc.format.extent918459 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherSpringeren_US
dc.rightsopenAccessen_US
dc.subjectAdsorption isothermsen_US
dc.subjectZeolitesen_US
dc.subjectSeparationsen_US
dc.subjectCarbon dioxideen_US
dc.subjectMethaneen_US
dc.subjectNitrogenen_US
dc.titleA computational study of CO2, N2, and CH4 adsorption in zeolitesen_US
dc.typeartículoen_US
dc.identifier.doihttp://dx.doi.org/10.1007/s10450-007-9039-z-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://dx.doi.org/10.1007/s10450-007-9039-zen_US
dc.identifier.e-issn1572-8757-
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