- -

Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study

RiuNet: Repositorio Institucional de la Universidad Politécnica de Valencia

Compartir/Enviar a

Citas

Estadísticas

  • Estadisticas de Uso

Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study

Mostrar el registro sencillo del ítem

Ficheros en el ítem

[Cerrado]
Nombre: 10-ChemMat2005-17 ...
Tamaño: 400.6Kb
Formato: PDF
Descripción: Versión editorial
Solicitar una copia al autor
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.contributor.author Cantin Sanz, Angel es_ES
dc.contributor.author Díaz Cabañas, Mª José es_ES
dc.contributor.author Corma Canós, Avelino es_ES
dc.date.accessioned 2018-04-21T04:18:43Z
dc.date.available 2018-04-21T04:18:43Z
dc.date.issued 2005 es_ES
dc.identifier.issn 0897-4756 es_ES
dc.identifier.uri http://hdl.handle.net/10251/100798
dc.description.abstract [EN] Molecular mechanics techniques and the use of atomic force fields have been used to calculate the energy of the system zeolite + structure directing agent (SDA), as well as the different energetic terms with their respective weights in deciding the final zeolite synthesis product. A new SDA has been found that discriminates energetically between two closely related zeolitic structures, ISV and BEC, that strongly compete during the crystallization process. The subsequent synthesis experiments with this new SDA led to the selective formation of ISV, thus supporting the predictions made by the computational chemistry calculations. es_ES
dc.description.sponsorship G.S. thanks Generalitat Valenciana for providing funds through the project GV01-492. We also thank Centro de Cálculo de la Universidad Politécnica de Valencia for the use of their computational facilities. The High Performance Computational Chemistry Group from Pacific Northwest National Laboratory (Richland, WA), is acknowledged for making available NWChem version 4.5, a computational chemistry package for parallel computers. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof Chemistry of Materials es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/cm049912g es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//GV%2F01-492/ 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.contributor.affiliation Universitat Politècnica de València. Departamento de Química - Departament de Química es_ES
dc.description.bibliographicCitation Sastre Navarro, GI.; Cantin Sanz, A.; Díaz Cabañas, MJ.; Corma Canós, A. (2005). Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study. Chemistry of Materials. 17(3):545-552. https://doi.org/10.1021/cm049912g es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/cm049912g es_ES
dc.description.upvformatpinicio 545 es_ES
dc.description.upvformatpfin 552 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 17 es_ES
dc.description.issue 3 es_ES
dc.relation.pasarela S\27873 es_ES
dc.contributor.funder Generalitat Valenciana es_ES


Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem