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Zeolite structure determination using genetic algorithms and geometry optimisation

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Zeolite structure determination using genetic algorithms and geometry optimisation

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dc.contributor.author Liu, Xuehua es_ES
dc.contributor.author Valero Cubas, Soledad es_ES
dc.contributor.author Argente, Estefanía es_ES
dc.contributor.author Sastre Navarro, Germán Ignacio es_ES
dc.date.accessioned 2020-06-02T05:37:03Z
dc.date.available 2020-06-02T05:37:03Z
dc.date.issued 2018-10-01 es_ES
dc.identifier.issn 1359-6640 es_ES
dc.identifier.uri http://hdl.handle.net/10251/144811
dc.description.abstract [EN] The recently presented software zeoGAsolver is discussed, which is based on genetic algorithms, with domain-dependent crossover and selection operators that maintain the size of the population in successive iterations while improving the average fitness. Using the density, cell parameters, and symmetry (or candidate symmetries) of a zeolite sample whose resolution can not be achieved by analysis of the XRD (X-ray diffraction) data, the software attempts to locate the coordinates of the T-atoms of the zeolite unit cell employing a function of fitness' (F), which is defined through the different contributions to the penalties' (P) as F = 1/(1 + P). While testing the software to find known zeolites such as LTA (zeolite A), AEI (SSZ-39), ITW (ITQ-12) and others, the algorithm has found not only most of the target zeolites but also seven new hypothetical zeolites whose feasibility is confirmed by energetic and structural criteria. es_ES
dc.description.sponsorship G. S. thanks the Spanish government for the provision of the Severo Ochoa (SEV 2016-0683), CTQ2015-70126-R and MAT2015-71842-P projects. es_ES
dc.language Inglés es_ES
dc.publisher The Royal Society of Chemistry es_ES
dc.relation.ispartof Faraday Discussions es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Crystal-Structure solution es_ES
dc.subject Framework density es_ES
dc.subject Computer-Program es_ES
dc.subject Enumeration es_ES
dc.subject Prediction es_ES
dc.subject Simulation es_ES
dc.subject Units es_ES
dc.subject.classification LENGUAJES Y SISTEMAS INFORMATICOS es_ES
dc.title Zeolite structure determination using genetic algorithms and geometry optimisation es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1039/C8FD00035B es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SEV-2016-0683/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//CTQ2015-70126-R/ES/DISEÑO DE CATALIZADORES ZEOLITICOS PARA LA OPTIMIZACION DE PROCESOS QUIMICOS DE INTERES INDUSTRIAL/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2015-71842-P/ES/SINTESIS Y CARACTERIZACION AVANZADA DE NUEVOS MATERIALES ZEOLITICOS Y APLICACIONES EN ADSORCION, MEDIOAMBIENTE Y EN LA CONSERVACION DE ALIMENTOS/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació es_ES
dc.description.bibliographicCitation Liu, X.; Valero Cubas, S.; Argente, E.; Sastre Navarro, GI. (2018). Zeolite structure determination using genetic algorithms and geometry optimisation. Faraday Discussions. 211:103-115. https://doi.org/10.1039/C8FD00035B es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1039/C8FD00035B es_ES
dc.description.upvformatpinicio 103 es_ES
dc.description.upvformatpfin 115 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 211 es_ES
dc.identifier.pmid 30039150 es_ES
dc.relation.pasarela S\357686 es_ES
dc.contributor.funder European Regional Development Fund es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
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