Assessing the solvation mechanism of C60(OH)24 in aqueous solution

Detalhes bibliográficos
Autor(a) principal: Maciel, Cleiton
Data de Publicação: 2011
Outros Autores: Fileti, Eudes E., Rivelino, Roberto
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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spelling 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). 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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)
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