Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2023 |
| Outros Autores: | , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
| Texto Completo: | http://hdl.handle.net/10362/164173 |
Resumo: | Publisher Copyright: © 2023 by the authors. |
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Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular SimulationadsorptionCHCOMOFMonte Carlo simulationChemical Engineering(all)Materials Science(all)Condensed Matter PhysicsInorganic ChemistrySDG 13 - Climate ActionPublisher Copyright: © 2023 by the authors.The adsorption equilibrium of methane (CH4) and carbon dioxide (CO2) on the metal–organic framework (MOF) UiO-66 is studied via molecular simulation. UiO-66 is a versatile MOF with vast potential for various adsorption processes, such as biogas upgrading, CO2 capture, and natural gas storage. The molecular simulations employ the grand canonical Monte Carlo (GCMC) method, covering a temperature range of 298–343 K and pressures up to 70 bar for CH4 and 30 bar for CO2. The accuracy of different forcefields in describing the adsorption equilibria is evaluated. Two modelling approaches are explored: (i) lumping each hydrogen atom in the MOF framework to the heavy atom it is bonded to (united atom approximation) and (ii) considering explicit hydrogen atoms. Additionally, the influence of electrical charges on CO2 adsorption is also evaluated. The findings indicate that the most effective forcefield to describe the adsorption equilibrium is a united atom forcefield based on the TraPPE parametrization. This approach also yields an accurate calculation of the isosteric heat of adsorption. In the case of CO2, it is observed that the use of electrical charges enhances the prediction of the heat of adsorption, especially in the low-coverage region.DQ - Departamento de QuímicaLAQV@REQUIMTERUNMaia, João M. M.Ribeiro, Rui P. P. L.Mota, José P. B.2024-02-26T23:55:36Z2023-10-202023-10-20T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article12application/pdfhttp://hdl.handle.net/10362/164173eng2073-4352PURE: 83887504https://doi.org/10.3390/cryst13101523info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:51:00Zoai:run.unl.pt:10362/164173Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T04:00:04.052466Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
| dc.title.none.fl_str_mv |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| title |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| spellingShingle |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation Maia, João M. M. adsorption CH CO MOF Monte Carlo simulation Chemical Engineering(all) Materials Science(all) Condensed Matter Physics Inorganic Chemistry SDG 13 - Climate Action |
| title_short |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| title_full |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| title_fullStr |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| title_full_unstemmed |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| title_sort |
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation |
| author |
Maia, João M. M. |
| author_facet |
Maia, João M. M. Ribeiro, Rui P. P. L. Mota, José P. B. |
| author_role |
author |
| author2 |
Ribeiro, Rui P. P. L. Mota, José P. B. |
| author2_role |
author author |
| dc.contributor.none.fl_str_mv |
DQ - Departamento de Química LAQV@REQUIMTE RUN |
| dc.contributor.author.fl_str_mv |
Maia, João M. M. Ribeiro, Rui P. P. L. Mota, José P. B. |
| dc.subject.por.fl_str_mv |
adsorption CH CO MOF Monte Carlo simulation Chemical Engineering(all) Materials Science(all) Condensed Matter Physics Inorganic Chemistry SDG 13 - Climate Action |
| topic |
adsorption CH CO MOF Monte Carlo simulation Chemical Engineering(all) Materials Science(all) Condensed Matter Physics Inorganic Chemistry SDG 13 - Climate Action |
| description |
Publisher Copyright: © 2023 by the authors. |
| publishDate |
2023 |
| dc.date.none.fl_str_mv |
2023-10-20 2023-10-20T00:00:00Z 2024-02-26T23:55:36Z |
| dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
| dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10362/164173 |
| url |
http://hdl.handle.net/10362/164173 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
2073-4352 PURE: 83887504 https://doi.org/10.3390/cryst13101523 |
| dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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openAccess |
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12 application/pdf |
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reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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