Note on the Free Energy of Transfer of Fullerene C-60 Simulated by Using Classical Potentials

Autor(es)

Maciel, Cleiton ^[1] ; Fileti, Eudes E. ^[1] ; Rivelino, Roberto ^[2]

Afiliação do(s) autor(es)

^[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210270 Santo Andre, SP - Brazil

^[2] Univ Fed Bahia, Inst Fis, BR-40210340 Salvador, BA - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry B; v. 113, n. 20, p. 7045-7048, MAY 21 2009.
• Citações Web of Science: 31

Resumo

Diverse atomistic parameters of C(60) 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 C(60) between different solvent environments using different potential models. A detailed analysis is performed on the structure and standard Gibbs free energy of transfer of C(60) 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. (AU)

• Processo FAPESP: 06/04449-9 - Propriedades moleculares e reações químicas: estudos via química computacional em fase gasosa e em meio solvente
• Beneficiário: Eudes Eterno Fileti
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores