Hydration energies of C60 and C70 fullerenes - A novel Monte Carlo simulation study

The hydration energies of C60 and C70 are estimated at temperatures ranging from 20 to 90 °C by incorporating the cavity formation energies and van der Waals contributions. The structural parameters of the fullerenes are deduced using the optimized geometries from Gaussian 03 version while those pertaining to water are obtained from the TIP4P model. The cut-off radii pertaining to the sphere of influence of fullerenes with water are incorporated using a simple Monte Carlo simulation methodology and the entropy changes involved in the hydration are also evaluated.