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dc.contributor.CRUESPUniversidade Estadual de Campinaspt
dc.typeArtigo de periódicopt
dc.titleOrtho-selectivity in aluminophosphate molecular sieves: A molecular simulation studypt
dc.contributor.authorLucena, SMPpt
dc.contributor.authorCavalcante, CLpt
dc.contributor.authorPereira, JAFRpt
unicamp.author.emailcelio@gpsa.ufc.brpt
unicamp.authorUniv Fed Ceara, Dept Quim Engn, Grp Pesquisas Separacoes Adsorcao, BR-60455760 Fortaleza, Ceara, Brazil Univ Estadual Campinas, Fac Engn Quim, Campinas, SP, Brazilpt
dc.subjectaluminophosphatespt
dc.subjectadsorptionpt
dc.subjectxylenespt
dc.subjectmolecular simulationpt
dc.subject.wosOne-dimensional Channelspt
dc.subject.wosMonte-carlo Simulationspt
dc.subject.wosAdsorption-isothermpt
dc.subject.wosP-xylenept
dc.subject.wosDiffusionpt
dc.subject.wosZeolitept
dc.subject.wosBenzenept
dc.subject.wosAlpo4-5pt
dc.subject.wosSilicalitept
dc.subject.wosAromaticspt
dc.description.abstractMonte Carlo adsorption simulations of xylenes have been performed in aluminophosphate molecular sieve structures. A new force field fitted for o-xylene in AlPO4-5 was used. It is shown that force fields have good transferability among the aluminophosphate sieves series and the new force field adequately describes the experimentally observed adsorption isotherms for xylene/AlPO4-5. A previous investigation of adsorption isotherms and structural analysis has been extended to AlPO4-8 and VPI-5 sieves. In AlPO4-8, like in AlPO4-5, the variations in the channels diameters and the corresponding interaction energy of the molecule-crystal lattice drive all molecular positioning. In VPI-5, the modulation between wide and narrow regions becomes negligible due to the larger pore diameter, so no ortho-selectivity was observed. The simulations confirm the ortho-selectivity mechanism proposed to aluminophosphates.pt
dc.relation.ispartofAdsorption-journal Of The International Adsorption Societypt_BR
dc.relation.ispartofabbreviationAdsorpt.-J. Int. Adsorpt. Soc.pt
dc.publisher.cityDordrechtpt
dc.publisher.countryHolandapt
dc.publisherSpringerpt
dc.date.issued2006pt
dc.date.monthofcirculationSEPpt
dc.identifier.citationAdsorption-journal Of The International Adsorption Society. Springer, v. 12, n. 41795, n. 423, n. 434, 2006.pt
dc.language.isoenpt
dc.description.volume12pt
dc.description.issuenumber41795pt
dc.description.initialpage423pt
dc.description.lastpage434pt
dc.rightsfechadopt
dc.rights.licensehttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0pt
dc.sourceWeb of Sciencept
dc.identifier.issn0929-5607pt
dc.identifier.wosidWOS:000242657000012pt
dc.identifier.doi10.1007/s10450-006-0570-0pt
dc.date.available2014-11-14T02:11:24Z
dc.date.available2015-11-26T16:03:54Z-
dc.date.accessioned2014-11-14T02:11:24Z
dc.date.accessioned2015-11-26T16:03:54Z-
dc.description.provenanceMade available in DSpace on 2014-11-14T02:11:24Z (GMT). No. of bitstreams: 1 WOS000242657000012.pdf: 743923 bytes, checksum: 880214ecdec292b7579b282583a7b867 (MD5) Previous issue date: 2006en
dc.description.provenanceMade available in DSpace on 2015-11-26T16:03:54Z (GMT). No. of bitstreams: 2 WOS000242657000012.pdf: 743923 bytes, checksum: 880214ecdec292b7579b282583a7b867 (MD5) WOS000242657000012.pdf.txt: 33097 bytes, checksum: 038824b6039b3cbd16598f6b2cdd01d7 (MD5) Previous issue date: 2006en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/69783pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/69783
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/69783-
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