Compressible continuum models

Luo, H. and Tucker, S. C. (1997) A Compressible Continuum Model Study of the Chloride plus Methyl Chloride Reaction in Supercritical Water, J. Phys. Chem. B, 1063-71. 

AGf (rc), which are therefore based upon the properties of the bulk fluid, and the circles represent the solvation energies computed from the compressible continuum model, AGf (rc) [30]. Additionally, molecular dynamics simulation results from Johnston and Rossky and coworkers [18] for the same system are shown for comparison (solid line). This comparison confirms the usefulness of compressible continuum model predictions [52,51]. 

There is a model to treat these systems, elaborated by Luo and Tucker called the CC (compressible continuum) model. It is based on an FD procedure in a C/RF version, with relationships between local values of density between, dielectric constant and compressibility drawn from experimental data with the aid of phenomenological expressions. A second procedure, at the QM level, is based on a mixed BEM/FEM version of PCM, with pertinent data drawn from previous simulations on gMS and from the same set of experimental data used in the CC model. 

Figure 9 Radial density distribution around the chloride ion of the chloride plus methyl chloride ion-dipole complex in SCW at T, = 1.03 and p, = 0.51. From molecular dynamics (MD), compressible continuum model (CC) and incompressible continuum model (IC) calculations reprinted from Ref. 27...

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