Molecular interactions between fullerene C-60 and ionic liquids

Molecular interactions between fullerene C-60 and ionic liquids

Autor Maciel, Cleiton Google Scholar
Fileti, Eudes Eterno Autor UNIFESP Google Scholar
Instituição Universidade Federal do ABC (UFABC)
Universidade Federal de São Paulo (UNIFESP)
Resumo Structural and energetic aspects of solvation of fullerene C-60 in ionic liquids at room temperature were analyzed by using atomistic molecular dynamics simulations. Ethylammonium Nitrate (EAN) and 1-Butyl-3-Methylimidazolium Tetrafluoroborate (BMIMBF4) ionic liquids were conveniently chosen for presenting different polarities. Analysis of the spatial distribution of the ionic liquid revealed different patterns for the solvation of C-60. Energetics indicated that the presence of C-60 weakened the ionic interactions in solution compared to those in pure liquids. Our free energy calculations showed that there is an energy cost of 235 kJ mol(-1) for transferring fullerene C-60 from BMIMBF4 to EAN. (C) 2013 Elsevier B.V. All rights reserved.
Idioma Inglês
Financiador Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Data de publicação 2013-05-01
Publicado em Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 568, p. 75-79, 2013.
ISSN 0009-2614 (Sherpa/Romeo, fator de impacto)
Publicador Elsevier B.V.
Extensão 75-79
Fonte http://dx.doi.org/10.1016/j.cplett.2013.03.015
Direito de acesso Acesso aberto Open Access
Tipo Artigo
Web of Science WOS:000318320300014
Endereço permanente http://repositorio.unifesp.br/handle/11600/36223

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