Note on the free energy of transfer of fullerene C60 simulated by using classical potentials

Bibliographic Details
Main Author: Maciel, Cleiton
Publication Date: 2009
Other Authors: Fileti, Eudes E., Rivelino, Roberto
Format: Article
Language: eng
Source: Repositório Institucional da UFBA
Download full: http://repositorio.ufba.br/ri/handle/ri/13943
Summary: Texto completo: acesso restrito. p. 7045-7048
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spelling Maciel, CleitonFileti, Eudes E.Rivelino, RobertoMaciel, CleitonFileti, Eudes E.Rivelino, Roberto2013-11-26T14:12:53Z20091520-6106http://repositorio.ufba.br/ri/handle/ri/13943v. 113, n. 20Texto completo: acesso restrito. p. 7045-7048Diverse atomistic parameters of C60 have been developed and utilized to simulate fullerene solutions in biological environments. However, no thermodynamic assessment and validation of these parameters have been so far realized. Here, we employ extensive molecular dynamics simulations with the thermodynamic integration method in the isothermal−isobaric ensemble to investigate the transfer of a single fullerene C60 between different solvent environments using different potential models. A detailed analysis is performed on the structure and standard Gibbs free energy of transfer of C60 from benzene to ethanol. All of the interactions concerned in the transfer process are included via atomistic models. We notice that having only structural and dynamical properties is not decisive to validate reliable atomic parameters capable of describing a more realistic thermodynamic process. Thus, we employ the calculated free energy of transfer to validate more accurate atomic parameters for the solvation thermodynamics of fullerenes by direct comparison with the solubility experimental data.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-10-11T11:57:12Z No. of bitstreams: 1 jp902265a.pdf: 201351 bytes, checksum: 2ad48f5e1ec06a9cad3ce252cceed79f (MD5)Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-11-26T13:47:12Z No. of bitstreams: 1 jp902265a.pdf: 201351 bytes, checksum: 2ad48f5e1ec06a9cad3ce252cceed79f (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2013-11-26T14:12:53Z (GMT) No. of bitstreams: 1 jp902265a.pdf: 201351 bytes, checksum: 2ad48f5e1ec06a9cad3ce252cceed79f (MD5)Made available in DSpace on 2013-11-26T14:12:53Z (GMT). No. of bitstreams: 1 jp902265a.pdf: 201351 bytes, checksum: 2ad48f5e1ec06a9cad3ce252cceed79f (MD5) Previous issue date: 2009http://dx.doi.org/10.1021/jp902265areponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAFullerene C60NanomaterialsCarbon allotropesNote on the free energy of transfer of fullerene C60 simulated by using classical potentialsJournal of Physical Chemistry Binfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINALjp902265a.pdfjp902265a.pdfapplication/pdf201351https://repositorio.ufba.br/bitstream/ri/13943/1/jp902265a.pdf2ad48f5e1ec06a9cad3ce252cceed79fMD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/13943/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTjp902265a.pdf.txtjp902265a.pdf.txtExtracted texttext/plain19400https://repositorio.ufba.br/bitstream/ri/13943/3/jp902265a.pdf.txt3adc34d52c50e2e65719a7f0ed11fe8aMD53ri/139432022-07-05 14:03:48.965oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestrepositorio@ufba.bropendoar:19322022-07-05T17:03:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
dc.title.alternative.pt_BR.fl_str_mv Journal of Physical Chemistry B
title Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
spellingShingle Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
Maciel, Cleiton
Fullerene C60
Nanomaterials
Carbon allotropes
title_short Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
title_full Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
title_fullStr Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
title_full_unstemmed Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
title_sort Note on the free energy of transfer of fullerene C60 simulated by using classical potentials
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
dc.subject.por.fl_str_mv Fullerene C60
Nanomaterials
Carbon allotropes
topic Fullerene C60
Nanomaterials
Carbon allotropes
description Texto completo: acesso restrito. p. 7045-7048
publishDate 2009
dc.date.issued.fl_str_mv 2009
dc.date.accessioned.fl_str_mv 2013-11-26T14:12:53Z
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://repositorio.ufba.br/ri/handle/ri/13943
dc.identifier.issn.none.fl_str_mv 1520-6106
dc.identifier.number.pt_BR.fl_str_mv v. 113, n. 20
identifier_str_mv 1520-6106
v. 113, n. 20
url http://repositorio.ufba.br/ri/handle/ri/13943
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 http://dx.doi.org/10.1021/jp902265a
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
instname_str Universidade Federal da Bahia (UFBA)
instacron_str UFBA
institution UFBA
reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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