Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process

Autores
Ferreira, María Luján; Al Bogami, Saad A.; de Lasa, Hugo
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This study provides theoretical support to a recent promising ZSM5 catalyst used for the selective desulfurization of light diesel type compounds (Al-Bogami and de Lasa 2013; Al-Bogami, Moreira, and de Lasa 2013). With this end, Molecular Dynamics (MD) simulations employing a rigid silicalite structure are developed to calculate self-diffusivities of n-Dodecane (n-C12) and Benzothiophene (BZT) in a silicalite structure. The simulations are performed at 573 K, 623 K, 673 K and 723 K at a fixed loading of 1 molecule per unit cell to study the temperature effect on diffusivity coefficient. In addition, a number of simulations which are developed to investigate four molecule loadings (corresponding to 0.25, 0.5, 0.75 and 1 molecule per zeolite unit cell) at 723 K. MD simulations, show a self diffusivity of BZT one order of magnitude higher than that of n-C12 self diffusivity at all temperatures investigated. This is the case in spite of BZT having a critical molecular diameter of 6 Å when compared to the 4.9 Å diameter of n-C12. In addition, the self diffusivity coefficient is found to increase with temperature for both n-C12 and BZT. Furthermore, the results obtained show that the self diffusivity of n-C12 decreases as the number of n-C12 molecules per zeolite unit cell increases. On the other hand, it is observed that the self-diffusivity coefficient for BZT remains fairly constant and drops at a loading of 1 molecule per zeolite unit cell only. These coefficients show that differences in n-C12 and benzothiophene diffusivities favours desulfurization with selective benzothiophene adsorption and sulfur species removal as coke (Al-Bogami and de Lasa 2013).
Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Al Bogami, Saad A.. Saudi Aramco Oil Company; Arabia Saudita
Fil: de Lasa, Hugo. Western University; Canadá
Materia
Catalyst
Desulfurization
Diesel
Molecular Simulation
Self Diffusion
Zeolite
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/77396

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spelling Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization ProcessFerreira, María LujánAl Bogami, Saad A.de Lasa, HugoCatalystDesulfurizationDieselMolecular SimulationSelf DiffusionZeolitehttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2This study provides theoretical support to a recent promising ZSM5 catalyst used for the selective desulfurization of light diesel type compounds (Al-Bogami and de Lasa 2013; Al-Bogami, Moreira, and de Lasa 2013). With this end, Molecular Dynamics (MD) simulations employing a rigid silicalite structure are developed to calculate self-diffusivities of n-Dodecane (n-C12) and Benzothiophene (BZT) in a silicalite structure. The simulations are performed at 573 K, 623 K, 673 K and 723 K at a fixed loading of 1 molecule per unit cell to study the temperature effect on diffusivity coefficient. In addition, a number of simulations which are developed to investigate four molecule loadings (corresponding to 0.25, 0.5, 0.75 and 1 molecule per zeolite unit cell) at 723 K. MD simulations, show a self diffusivity of BZT one order of magnitude higher than that of n-C12 self diffusivity at all temperatures investigated. This is the case in spite of BZT having a critical molecular diameter of 6 Å when compared to the 4.9 Å diameter of n-C12. In addition, the self diffusivity coefficient is found to increase with temperature for both n-C12 and BZT. Furthermore, the results obtained show that the self diffusivity of n-C12 decreases as the number of n-C12 molecules per zeolite unit cell increases. On the other hand, it is observed that the self-diffusivity coefficient for BZT remains fairly constant and drops at a loading of 1 molecule per zeolite unit cell only. These coefficients show that differences in n-C12 and benzothiophene diffusivities favours desulfurization with selective benzothiophene adsorption and sulfur species removal as coke (Al-Bogami and de Lasa 2013).Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Al Bogami, Saad A.. Saudi Aramco Oil Company; Arabia SauditaFil: de Lasa, Hugo. Western University; CanadáBerkeley Electronic Press2016-06-13info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/77396Ferreira, María Luján; Al Bogami, Saad A.; de Lasa, Hugo; Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process; Berkeley Electronic Press; International Journal of Chemical Reactor Engineering; 14; 3; 13-6-2016; 737-7481542-65801542-6580CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/ijcre.2016.14.issue-3/ijcre-2015-0129/ijcre-2015-0129.xmlinfo:eu-repo/semantics/altIdentifier/doi/10.1515/ijcre-2015-0129info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:46Zoai:ri.conicet.gov.ar:11336/77396instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:35:47.028CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
title Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
spellingShingle Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
Ferreira, María Luján
Catalyst
Desulfurization
Diesel
Molecular Simulation
Self Diffusion
Zeolite
title_short Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
title_full Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
title_fullStr Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
title_full_unstemmed Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
title_sort Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process
dc.creator.none.fl_str_mv Ferreira, María Luján
Al Bogami, Saad A.
de Lasa, Hugo
author Ferreira, María Luján
author_facet Ferreira, María Luján
Al Bogami, Saad A.
de Lasa, Hugo
author_role author
author2 Al Bogami, Saad A.
de Lasa, Hugo
author2_role author
author
dc.subject.none.fl_str_mv Catalyst
Desulfurization
Diesel
Molecular Simulation
Self Diffusion
Zeolite
topic Catalyst
Desulfurization
Diesel
Molecular Simulation
Self Diffusion
Zeolite
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv This study provides theoretical support to a recent promising ZSM5 catalyst used for the selective desulfurization of light diesel type compounds (Al-Bogami and de Lasa 2013; Al-Bogami, Moreira, and de Lasa 2013). With this end, Molecular Dynamics (MD) simulations employing a rigid silicalite structure are developed to calculate self-diffusivities of n-Dodecane (n-C12) and Benzothiophene (BZT) in a silicalite structure. The simulations are performed at 573 K, 623 K, 673 K and 723 K at a fixed loading of 1 molecule per unit cell to study the temperature effect on diffusivity coefficient. In addition, a number of simulations which are developed to investigate four molecule loadings (corresponding to 0.25, 0.5, 0.75 and 1 molecule per zeolite unit cell) at 723 K. MD simulations, show a self diffusivity of BZT one order of magnitude higher than that of n-C12 self diffusivity at all temperatures investigated. This is the case in spite of BZT having a critical molecular diameter of 6 Å when compared to the 4.9 Å diameter of n-C12. In addition, the self diffusivity coefficient is found to increase with temperature for both n-C12 and BZT. Furthermore, the results obtained show that the self diffusivity of n-C12 decreases as the number of n-C12 molecules per zeolite unit cell increases. On the other hand, it is observed that the self-diffusivity coefficient for BZT remains fairly constant and drops at a loading of 1 molecule per zeolite unit cell only. These coefficients show that differences in n-C12 and benzothiophene diffusivities favours desulfurization with selective benzothiophene adsorption and sulfur species removal as coke (Al-Bogami and de Lasa 2013).
Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Al Bogami, Saad A.. Saudi Aramco Oil Company; Arabia Saudita
Fil: de Lasa, Hugo. Western University; Canadá
description This study provides theoretical support to a recent promising ZSM5 catalyst used for the selective desulfurization of light diesel type compounds (Al-Bogami and de Lasa 2013; Al-Bogami, Moreira, and de Lasa 2013). With this end, Molecular Dynamics (MD) simulations employing a rigid silicalite structure are developed to calculate self-diffusivities of n-Dodecane (n-C12) and Benzothiophene (BZT) in a silicalite structure. The simulations are performed at 573 K, 623 K, 673 K and 723 K at a fixed loading of 1 molecule per unit cell to study the temperature effect on diffusivity coefficient. In addition, a number of simulations which are developed to investigate four molecule loadings (corresponding to 0.25, 0.5, 0.75 and 1 molecule per zeolite unit cell) at 723 K. MD simulations, show a self diffusivity of BZT one order of magnitude higher than that of n-C12 self diffusivity at all temperatures investigated. This is the case in spite of BZT having a critical molecular diameter of 6 Å when compared to the 4.9 Å diameter of n-C12. In addition, the self diffusivity coefficient is found to increase with temperature for both n-C12 and BZT. Furthermore, the results obtained show that the self diffusivity of n-C12 decreases as the number of n-C12 molecules per zeolite unit cell increases. On the other hand, it is observed that the self-diffusivity coefficient for BZT remains fairly constant and drops at a loading of 1 molecule per zeolite unit cell only. These coefficients show that differences in n-C12 and benzothiophene diffusivities favours desulfurization with selective benzothiophene adsorption and sulfur species removal as coke (Al-Bogami and de Lasa 2013).
publishDate 2016
dc.date.none.fl_str_mv 2016-06-13
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/77396
Ferreira, María Luján; Al Bogami, Saad A.; de Lasa, Hugo; Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process; Berkeley Electronic Press; International Journal of Chemical Reactor Engineering; 14; 3; 13-6-2016; 737-748
1542-6580
1542-6580
CONICET Digital
CONICET
url http://hdl.handle.net/11336/77396
identifier_str_mv Ferreira, María Luján; Al Bogami, Saad A.; de Lasa, Hugo; Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites: Its Significance for a New Catalytic Light Diesel Desulfurization Process; Berkeley Electronic Press; International Journal of Chemical Reactor Engineering; 14; 3; 13-6-2016; 737-748
1542-6580
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/ijcre.2016.14.issue-3/ijcre-2015-0129/ijcre-2015-0129.xml
info:eu-repo/semantics/altIdentifier/doi/10.1515/ijcre-2015-0129
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Berkeley Electronic Press
publisher.none.fl_str_mv Berkeley Electronic Press
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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