Journal of Physical Chemistry B, Vol.101, No.6, 1063-1071, 1997
A Compressible Continuum Model Study of the Chloride Plus Methyl-Chloride Reaction in Supercritical Water
The recently introduced compressible electrostatic continuum solvation model [J. Phys. Chem. 1996, 100, 1165] is found to accurately reproduce molecular simulation predictions [Flanagin et al. J. Phys. Chem. 1995, 99, 5196] of the solvation energies and nonstructural density distributions for the title reaction under supercritical conditions. The compressible continuum model is unique in its ability to isolate the importance of the solvent-solute clustering in defining the energetics of this reaction at different thermodynamic states. The thermodynamic conditions required for application of the model are also discussed.
Keywords:FREE-ENERGY;CARBON-DIOXIDE;MOLECULAR SIMULATION;CHEMICAL-REACTION;AQUEOUS-SOLUTION;SOLVENT MODELS;S(N)2 REACTION;GAS-PHASE;DYNAMICS;FLUIDS