Ortho-selectivity in aluminophosphate molecular sieves: A molecular simulation study

dc.creatorLucena, SMP
dc.creatorCavalcante, CL
dc.creatorPereira, JAFR
dc.date2006
dc.dateSEP
dc.date2014-11-14T02:11:24Z
dc.date2015-11-26T16:03:54Z
dc.date2014-11-14T02:11:24Z
dc.date2015-11-26T16:03:54Z
dc.date.accessioned2018-03-28T22:53:06Z
dc.date.available2018-03-28T22:53:06Z
dc.identifierAdsorption-journal Of The International Adsorption Society. Springer, v. 12, n. 41795, n. 423, n. 434, 2006.
dc.identifier0929-5607
dc.identifierWOS:000242657000012
dc.identifier10.1007/s10450-006-0570-0
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/69783
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/69783
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/69783
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1265372
dc.descriptionMonte 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.
dc.description12
dc.description41795
dc.description423
dc.description434
dc.languageen
dc.publisherSpringer
dc.publisherDordrecht
dc.publisherHolanda
dc.relationAdsorption-journal Of The International Adsorption Society
dc.relationAdsorpt.-J. Int. Adsorpt. Soc.
dc.rightsfechado
dc.rightshttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dc.sourceWeb of Science
dc.subjectaluminophosphates
dc.subjectadsorption
dc.subjectxylenes
dc.subjectmolecular simulation
dc.subjectOne-dimensional Channels
dc.subjectMonte-carlo Simulations
dc.subjectAdsorption-isotherm
dc.subjectP-xylene
dc.subjectDiffusion
dc.subjectZeolite
dc.subjectBenzene
dc.subjectAlpo4-5
dc.subjectSilicalite
dc.subjectAromatics
dc.titleOrtho-selectivity in aluminophosphate molecular sieves: A molecular simulation study
dc.typeArtículos de revistas


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