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dc.contributor.author | Combariza, Aldo F. | es_ES |
dc.contributor.author | Gomez, Diego A. | es_ES |
dc.contributor.author | Sastre Navarro, German Ignacio | es_ES |
dc.date.accessioned | 2016-09-21T12:01:35Z | |
dc.date.available | 2016-09-21T12:01:35Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 0306-0012 | |
dc.identifier.uri | http://hdl.handle.net/10251/70227 | |
dc.description.abstract | [EN] Despite the sustained use of forcefield methodologies to study SiO2 polymorphs few reviews on the subject are available in the literature. The present study is an attempt to help fill this gap, focusing on classical forcefields used to reproduce and predict properties of pure silica zeolites (or zeosils) such as cell parameters, SiO distance and especially pore size. Instead of an exhaustive study we have focused on an application where diffusion of hydrocarbons makes important the use of pure silica zeolites. A particular area of interest is small pore zeosils containing 8-rings as the largest window, which are industrially interesting for their ability to perform kinetic separations of mixtures of C3 hydrocarbon molecules whose dimensions are of similar characteristics. A set of forcefields have been selected from the literature to analyze their accuracy and transferability when predicting structural, mechanical and dynamical properties of small pore pure silica zeolites and their performance at selective diffusion of C3 hydrocarbons. | es_ES |
dc.description.sponsorship | We thank Ministerio de Ciencia e Innovacion of Spain for funding through project MAT2007-64682 and to the centre of supercomputing of Galicia, CESGA. | |
dc.language | Inglés | es_ES |
dc.publisher | Royal Society of Chemistry | es_ES |
dc.relation.ispartof | Chemical Society Reviews | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.title | Simulating the Properties of Small Pore Silica Zeolites Using Interatomic Potentials | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1039/C2CS35243E | |
dc.relation.projectID | info:eu-repo/grantAgreement/MEC//MAT2007-64682/ES/ADSORCION Y CATALISIS EN SOLIDOS POROSOS METAL-ORGANICOS POR METODOS QUIMICO-COMPUTACIONALES/ | es_ES |
dc.rights.accessRights | Cerrado | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química | es_ES |
dc.description.bibliographicCitation | Combariza, AF.; Gomez, DA.; Sastre Navarro, GI. (2013). Simulating the Properties of Small Pore Silica Zeolites Using Interatomic Potentials. Chemical Society Reviews. 42(1):114-127. https://doi.org/10.1039/C2CS35243E | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1039/c2cs35243e | es_ES |
dc.description.upvformatpinicio | 114 | es_ES |
dc.description.upvformatpfin | 127 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 42 | es_ES |
dc.description.issue | 1 | es_ES |
dc.relation.senia | 239183 | es_ES |
dc.identifier.pmid | 22996379 | |
dc.contributor.funder | Ministerio de Educación y Ciencia |