Multiscale computational approaches toward the understanding of materials
Autor(a) principal: | |
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Data de Publicação: | 2022 |
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/10773/35850 |
Resumo: | Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coarse-grained force field methods, targeting molecular systems composed of a few to several million atoms at different levels of detail. These new tools and molecular models are presented to the computational materials science community so they can be used in more realistic molecular modelling studies of the properties of materials and their dependence on subtle modifications of their structures. The review concludes by presenting a selection of recent computational case-studies oriented toward the understanding of the synthesis of materials, the interpretation of unexpected experimental results, the prediction of material properties, and the materials selection based on their characteristics for applications in areas such as gas adsorption/separation, corrosion protection, and catalysis. |
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Multiscale computational approaches toward the understanding of materialsHerewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coarse-grained force field methods, targeting molecular systems composed of a few to several million atoms at different levels of detail. These new tools and molecular models are presented to the computational materials science community so they can be used in more realistic molecular modelling studies of the properties of materials and their dependence on subtle modifications of their structures. The review concludes by presenting a selection of recent computational case-studies oriented toward the understanding of the synthesis of materials, the interpretation of unexpected experimental results, the prediction of material properties, and the materials selection based on their characteristics for applications in areas such as gas adsorption/separation, corrosion protection, and catalysis.Wiley-VCH2023-01-18T14:45:36Z2022-11-27T00:00:00Z2022-11-27info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/35850eng2513-039010.1002/adts.202200628Bordonhos, MartaGalvão, Tiago L. P.Gomes, José R. B.Gouveia, José D.Jorge, MiguelLourenço, Mirtha A. O.Pereira, José M.Pérez-Sánchez, GermánPinto, Moisés L.Silva, Carlos M.Tedim, JoãoZêzere, Brunoinfo: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:RCAAP2024-02-22T12:08:36Zoai:ria.ua.pt:10773/35850Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:06:36.077169Repositório 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 |
Multiscale computational approaches toward the understanding of materials |
title |
Multiscale computational approaches toward the understanding of materials |
spellingShingle |
Multiscale computational approaches toward the understanding of materials Bordonhos, Marta |
title_short |
Multiscale computational approaches toward the understanding of materials |
title_full |
Multiscale computational approaches toward the understanding of materials |
title_fullStr |
Multiscale computational approaches toward the understanding of materials |
title_full_unstemmed |
Multiscale computational approaches toward the understanding of materials |
title_sort |
Multiscale computational approaches toward the understanding of materials |
author |
Bordonhos, Marta |
author_facet |
Bordonhos, Marta Galvão, Tiago L. P. Gomes, José R. B. Gouveia, José D. Jorge, Miguel Lourenço, Mirtha A. O. Pereira, José M. Pérez-Sánchez, Germán Pinto, Moisés L. Silva, Carlos M. Tedim, João Zêzere, Bruno |
author_role |
author |
author2 |
Galvão, Tiago L. P. Gomes, José R. B. Gouveia, José D. Jorge, Miguel Lourenço, Mirtha A. O. Pereira, José M. Pérez-Sánchez, Germán Pinto, Moisés L. Silva, Carlos M. Tedim, João Zêzere, Bruno |
author2_role |
author author author author author author author author author author author |
dc.contributor.author.fl_str_mv |
Bordonhos, Marta Galvão, Tiago L. P. Gomes, José R. B. Gouveia, José D. Jorge, Miguel Lourenço, Mirtha A. O. Pereira, José M. Pérez-Sánchez, Germán Pinto, Moisés L. Silva, Carlos M. Tedim, João Zêzere, Bruno |
description |
Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coarse-grained force field methods, targeting molecular systems composed of a few to several million atoms at different levels of detail. These new tools and molecular models are presented to the computational materials science community so they can be used in more realistic molecular modelling studies of the properties of materials and their dependence on subtle modifications of their structures. The review concludes by presenting a selection of recent computational case-studies oriented toward the understanding of the synthesis of materials, the interpretation of unexpected experimental results, the prediction of material properties, and the materials selection based on their characteristics for applications in areas such as gas adsorption/separation, corrosion protection, and catalysis. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-11-27T00:00:00Z 2022-11-27 2023-01-18T14:45:36Z |
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/10773/35850 |
url |
http://hdl.handle.net/10773/35850 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
2513-0390 10.1002/adts.202200628 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Wiley-VCH |
publisher.none.fl_str_mv |
Wiley-VCH |
dc.source.none.fl_str_mv |
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 |
reponame_str |
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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1799137721626656768 |