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

Author(s)

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

Affiliation

^[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

• Document type: Journal article
• Source: Journal of Physical Chemistry B; v. 113, n. 20, p. 7045-7048, MAY 21 2009.
• Web of Science Citations: 31

Abstract

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)

• FAPESP's process: 06/04449-9 - Molecular properties and chemical reactions: computational studies in gas-phase and in solution
• Grantee: Eudes Eterno Fileti
• Support Opportunities: Research Grants - Young Investigators Grants