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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/77396
Ver los metadatos del registro completo
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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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1844613117306208256 |
score |
13.070432 |