Assessing the solvation mechanism of C60(OH)24 in aqueous solution
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFBA |
Texto Completo: | http://www.repositorio.ufba.br/ri/handle/ri/5420 |
Resumo: | Acesso restrito: Texto completo. p. 244-247. |
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Maciel, CleitonFileti, Eudes E.Rivelino, RobertoMaciel, CleitonFileti, Eudes E.Rivelino, Roberto2012-02-23T15:54:40Z20110009-2614http://www.repositorio.ufba.br/ri/handle/ri/5420v. 507, n. 4-6.Acesso restrito: Texto completo. p. 244-247.Using molecular dynamics simulations, combined with the thermodynamic integration algorithm, we examine the hydration mechanism of C60(OH)24 under ambient conditions. We analyze its structural features,dynamics, and hydration free energy. Our results have been compared with a pristine fullerene aqueous system. Despite the number of hydroxyl groups in the fullerenol, its hydration entropy is rather similar to that calculated for C60. On the other hand, we have calculated a dramatically negative free energy of about 354 kJ/mol for the fullerenol, whereas pure fullerene presents a positive value of about 59 kJ/mol. On this basis, our study indicates that the hydration of C60(OH)24 is guided by an enthalpy-driven process.Submitted by JURANDI DE SOUZA SILVA (jssufba@hotmail.com) on 2012-02-23T15:54:40Z No. of bitstreams: 1 __pdn.sciencedirect.com_....0-S0009261411003642-main.pdf: 169025 bytes, checksum: 6578efbdce70c104fd9574b53e348e43 (MD5)Made available in DSpace on 2012-02-23T15:54:40Z (GMT). No. of bitstreams: 1 __pdn.sciencedirect.com_....0-S0009261411003642-main.pdf: 169025 bytes, checksum: 6578efbdce70c104fd9574b53e348e43 (MD5) Previous issue date: 2011-04DOI: 10.1016/j.cplett.2011.03.080reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAAssessing the solvation mechanism of C60(OH)24 in aqueous solutionChemical Physics Lettersinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINAL__pdn.sciencedirect.com_....0-S0009261411003642-main.pdf__pdn.sciencedirect.com_....0-S0009261411003642-main.pdfapplication/pdf169025https://repositorio.ufba.br/bitstream/ri/5420/1/__pdn.sciencedirect.com_....0-S0009261411003642-main.pdf6578efbdce70c104fd9574b53e348e43MD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/5420/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT__pdn.sciencedirect.com_....0-S0009261411003642-main.pdf.txt__pdn.sciencedirect.com_....0-S0009261411003642-main.pdf.txtExtracted texttext/plain21910https://repositorio.ufba.br/bitstream/ri/5420/3/__pdn.sciencedirect.com_....0-S0009261411003642-main.pdf.txt2c4e24cee86152e56bd036adfaf8650eMD53ri/54202022-10-18 18:37:47.245oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-10-18T21:37:47Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false |
dc.title.pt_BR.fl_str_mv |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
dc.title.alternative.pt_BR.fl_str_mv |
Chemical Physics Letters |
title |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
spellingShingle |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution Maciel, Cleiton |
title_short |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
title_full |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
title_fullStr |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
title_full_unstemmed |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
title_sort |
Assessing the solvation mechanism of C60(OH)24 in aqueous solution |
author |
Maciel, Cleiton |
author_facet |
Maciel, Cleiton Fileti, Eudes E. Rivelino, Roberto |
author_role |
author |
author2 |
Fileti, Eudes E. Rivelino, Roberto |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Maciel, Cleiton Fileti, Eudes E. Rivelino, Roberto Maciel, Cleiton Fileti, Eudes E. Rivelino, Roberto |
description |
Acesso restrito: Texto completo. p. 244-247. |
publishDate |
2011 |
dc.date.issued.fl_str_mv |
2011 |
dc.date.accessioned.fl_str_mv |
2012-02-23T15:54:40Z |
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://www.repositorio.ufba.br/ri/handle/ri/5420 |
dc.identifier.issn.none.fl_str_mv |
0009-2614 |
dc.identifier.number.pt_BR.fl_str_mv |
v. 507, n. 4-6. |
identifier_str_mv |
0009-2614 v. 507, n. 4-6. |
url |
http://www.repositorio.ufba.br/ri/handle/ri/5420 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.pt_BR.fl_str_mv |
DOI: 10.1016/j.cplett.2011.03.080 |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UFBA instname:Universidade Federal da Bahia (UFBA) instacron:UFBA |
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Universidade Federal da Bahia (UFBA) |
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UFBA |
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UFBA |
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Repositório Institucional da UFBA |
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Repositório Institucional da UFBA |
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