Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery
Autor(a) principal: | |
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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/10773/37780 |
Resumo: | A coarse-grained molecular dynamics (CG-MD) framework, based on the MARTINI 3.0 model, was developed to characterise the interactions between surfactants and oil-silica substrates to resemble chemical enhanced oil recovery (EOR) processes. Previous computational studies, at the atomistic scale, addressed interactions between surfactants and oil over diverse surfaces. Even though simulations provided significant information involved throughout different stages of oil extraction from surfaces, atomistic scale simulations fail when approaching the time and size scale required to address the surfactant phase behaviour that can also impact the oil detachment. Our coarse-grained model aims to overcome the lack of computer approaches that can tackle the surfactant self-assembly and the formation of ordered structures in the removal of oil from silica substrates. A new MARTINI 3.0 coarse-grain framework to model silica surfaces and aqueous solutions of CiEj and C16TAB surfactants is presented. Coarse-grained simulations entailing a silica surface, covered by dodecane or eicosane were brought in contact with aqueous solutions of C16TAB and four nonionic CiEj (C8E6, C8E12, C12E6, C16E12) surfactants to resemble EOR processes with a size/time scale several orders of magnitude larger than previous simulations. The impact of concentration and hydrophilic-lipophilic balance (HLB) of surfactants on the detachment of dodecane and eicosane from the silica surface was evaluated by visual inspection of the simulation snapshots and the evolution of the solvent accessible surface areas (SASA). In contrast with previous atomistic simulations, nonionic surfactants seem the best candidates for an optimal oil removal from silica-based surfaces whereas the presence of charged moieties hinders the process. Diluted nonionic CE aqueous solutions were shown to be the most effective solutions, unlike more concentrated ones. When compared with dodecane, eicosane was less prone to be removed from the silica surface due to the increased alkyl chain length. Our study demonstrates that not only the surfactant nature but also the phase behaviour, clearly impact the detachment of oil from silica surfaces. This is an important aspect to consider for a proper choice of surfactants in EOR processes, that is only attainable through a coarse-grained framework. |
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Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recoveryMARTINI coarse-grain modelSurface oil removalMolecular dynamicsSurfactant aqueous solutionsA coarse-grained molecular dynamics (CG-MD) framework, based on the MARTINI 3.0 model, was developed to characterise the interactions between surfactants and oil-silica substrates to resemble chemical enhanced oil recovery (EOR) processes. Previous computational studies, at the atomistic scale, addressed interactions between surfactants and oil over diverse surfaces. Even though simulations provided significant information involved throughout different stages of oil extraction from surfaces, atomistic scale simulations fail when approaching the time and size scale required to address the surfactant phase behaviour that can also impact the oil detachment. Our coarse-grained model aims to overcome the lack of computer approaches that can tackle the surfactant self-assembly and the formation of ordered structures in the removal of oil from silica substrates. A new MARTINI 3.0 coarse-grain framework to model silica surfaces and aqueous solutions of CiEj and C16TAB surfactants is presented. Coarse-grained simulations entailing a silica surface, covered by dodecane or eicosane were brought in contact with aqueous solutions of C16TAB and four nonionic CiEj (C8E6, C8E12, C12E6, C16E12) surfactants to resemble EOR processes with a size/time scale several orders of magnitude larger than previous simulations. The impact of concentration and hydrophilic-lipophilic balance (HLB) of surfactants on the detachment of dodecane and eicosane from the silica surface was evaluated by visual inspection of the simulation snapshots and the evolution of the solvent accessible surface areas (SASA). In contrast with previous atomistic simulations, nonionic surfactants seem the best candidates for an optimal oil removal from silica-based surfaces whereas the presence of charged moieties hinders the process. Diluted nonionic CE aqueous solutions were shown to be the most effective solutions, unlike more concentrated ones. When compared with dodecane, eicosane was less prone to be removed from the silica surface due to the increased alkyl chain length. Our study demonstrates that not only the surfactant nature but also the phase behaviour, clearly impact the detachment of oil from silica surfaces. This is an important aspect to consider for a proper choice of surfactants in EOR processes, that is only attainable through a coarse-grained framework.Elsevier2023-05-19T09:16:31Z2023-08-05T00:00:00Z2023-08-05info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/37780eng0927-775710.1016/j.colsurfa.2023.131583Pérez-Sánchez, GermánCosta, Filipa M.Silva, Gonçalo M.C.Piñeiro, Manuel M.Coutinho, João A.P.info: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:RCAAP2024-02-22T12:13:50Zoai:ria.ua.pt:10773/37780Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:08:23.194673Repositório 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 |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
title |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
spellingShingle |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery Pérez-Sánchez, Germán MARTINI coarse-grain model Surface oil removal Molecular dynamics Surfactant aqueous solutions |
title_short |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
title_full |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
title_fullStr |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
title_full_unstemmed |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
title_sort |
Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery |
author |
Pérez-Sánchez, Germán |
author_facet |
Pérez-Sánchez, Germán Costa, Filipa M. Silva, Gonçalo M.C. Piñeiro, Manuel M. Coutinho, João A.P. |
author_role |
author |
author2 |
Costa, Filipa M. Silva, Gonçalo M.C. Piñeiro, Manuel M. Coutinho, João A.P. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Pérez-Sánchez, Germán Costa, Filipa M. Silva, Gonçalo M.C. Piñeiro, Manuel M. Coutinho, João A.P. |
dc.subject.por.fl_str_mv |
MARTINI coarse-grain model Surface oil removal Molecular dynamics Surfactant aqueous solutions |
topic |
MARTINI coarse-grain model Surface oil removal Molecular dynamics Surfactant aqueous solutions |
description |
A coarse-grained molecular dynamics (CG-MD) framework, based on the MARTINI 3.0 model, was developed to characterise the interactions between surfactants and oil-silica substrates to resemble chemical enhanced oil recovery (EOR) processes. Previous computational studies, at the atomistic scale, addressed interactions between surfactants and oil over diverse surfaces. Even though simulations provided significant information involved throughout different stages of oil extraction from surfaces, atomistic scale simulations fail when approaching the time and size scale required to address the surfactant phase behaviour that can also impact the oil detachment. Our coarse-grained model aims to overcome the lack of computer approaches that can tackle the surfactant self-assembly and the formation of ordered structures in the removal of oil from silica substrates. A new MARTINI 3.0 coarse-grain framework to model silica surfaces and aqueous solutions of CiEj and C16TAB surfactants is presented. Coarse-grained simulations entailing a silica surface, covered by dodecane or eicosane were brought in contact with aqueous solutions of C16TAB and four nonionic CiEj (C8E6, C8E12, C12E6, C16E12) surfactants to resemble EOR processes with a size/time scale several orders of magnitude larger than previous simulations. The impact of concentration and hydrophilic-lipophilic balance (HLB) of surfactants on the detachment of dodecane and eicosane from the silica surface was evaluated by visual inspection of the simulation snapshots and the evolution of the solvent accessible surface areas (SASA). In contrast with previous atomistic simulations, nonionic surfactants seem the best candidates for an optimal oil removal from silica-based surfaces whereas the presence of charged moieties hinders the process. Diluted nonionic CE aqueous solutions were shown to be the most effective solutions, unlike more concentrated ones. When compared with dodecane, eicosane was less prone to be removed from the silica surface due to the increased alkyl chain length. Our study demonstrates that not only the surfactant nature but also the phase behaviour, clearly impact the detachment of oil from silica surfaces. This is an important aspect to consider for a proper choice of surfactants in EOR processes, that is only attainable through a coarse-grained framework. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-05-19T09:16:31Z 2023-08-05T00:00:00Z 2023-08-05 |
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/10773/37780 |
url |
http://hdl.handle.net/10773/37780 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0927-7757 10.1016/j.colsurfa.2023.131583 |
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 |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
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 |
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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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