Solvation Free Energies of the Fullerenes C₆₀ and C₇₀ in the Framework of Polarizable Continuum Model

Abstract

In the present study the scaled particle theory (SPT) along with the polarizable continuum model (PCM) were used to describe the thermodynamics of solvation of the fullerenes C60 and C70 in aromatic solvents, hexane, and water. The various contributions to the solute−solvent interaction were calculated within PCM based on effective Hamiltonians. The cavitation energy was calculated within the SPT formalism. The model was able to reproduce the trends in solution behavior of C60 along a series of aromatic solvents. The solvation and solution properties of fullerenes C60 and C70 were compared with the model developed. The estimations of solvation properties were further extended to higher fullerenes.

Application of the level-set method to the implicit solvation of nonpolar molecules

“…I. The experimental solvation free energy in water is typically close to zero [40] in agreement with our MD simulations which yield ∆G ≃ −1k B T . Previous more empirical implicit solvent studies show that the large interfacial energy penalty is more than compensated by the strong dispersion attraction between the water and the tightly packed carbon shell resulting in a small and negative total solvation free energy [40].…”

Solvation of Carbon Nanoparticles in Water/Alcohol Mixtures: Using Molecular Simulation To Probe Energetics, Structure, and Dynamics

“…Our value of −50.9 kJ/mol measured for C 60 agrees well with previous studies on a similar system by Varanasi et al (−55.27 kJ/mol) 23 and Garde et al (−54.1 kJ/mol) 22 and shows similar favorable solvation behavior to the works of Muthukrishnan et al (−36.10 kJ/mol), 21 Graziano (−18.4 kJ/mol), 20 and Stukalin et al (−2.9 kJ/mol). 19 Furthermore, a solvation free energy of −17.4 kJ/mol is calculated by Marcus 24 based on the solubility of C 60 in water and using the sublimation free energy using data obtained from Heymann. 52 Density functional theory has also shown a net negative energy for the formation of fullerene–water clusters 53 and SWCNT–water interactions.…”

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

“…The transfer of nanosized carbon-based nanoparticles from gas to aqueous phase is of utmost importance, because similar molecules-air pollutants-can reach the gas-exchange surface in the alveoli, causing various respiratory diseases. 18,19 The hydration free energy of pristine C 60 at ambient conditions was calculated recently 35,[116][117][118] on the basis of experimental C 60 -solubility in water and sublimation free energy using data by Heymann. 120 We obtain that the solvation energy of C 60 is −55.27 kJ/mol −1 at 298 K. The differences found here can be attributed to the different potentials for water and fullerene used in the simulations.…”