Artículos de revistas
Free energy calculation using Monte Carlo simulation
Quimica Nova. Soc Brasileira Quimica, v. 19, n. 2, n. 166, n. 172, 1996.
The combination of statistical perturbation theory and Monte Carlo method to calculate free energy of solvation is discussed. In the model presented the solvent-solvent and solute-solvent interaction energies are obtained from appropriated Lennard-Jones and coulomb potential functions. Molecular interactions beyond a suitable cut-off range are neglected and long-range correction for ion-solvent molecule interactions is included by using the Born solvation model. Free energies of hydration for methane and chloride ion were obtained in the NpT ensemble at T = 289K and p = 1.0 atm. The behavior of free energy of solvation as a function of the ion charge and ionic radius were investigated in methanol and acetonitrile. Tile results are in good agreement with qualitative predictions from the Born model. The influence of temperature in the energy of hydration was also investigated, The results are in very good agreement with theoretical and experimental data from literature.192166172