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

Abstract

Diverse 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.