Some applications of RISM Theory

The problem could have been resolved only by the theories based on the first principle. One of the theoretical approaches based on the Hamiltonian model is the molecular simulations, or the molecular dynamics and Monte-Carlo methods. The methods have made great contribution for heuristic understanding of structural, dynamical as well as some thermodynamic properties of water. Since so many review articles have already been published concerning the simulation of water [53], here we will not take a trouble of reiterating them. 

Realizing that the chemical potential is ensemble-invariant, the Gibbs free energy can be calculated from the excess chemical potential in the 

Ion hydration is the most elementary process which is related to chemical reactions in solution. First, let us outline in the most primitive fashion how a continuum model treats the problem [63]. In the electromagnetic theory, the energy density of the electrostatic field E(r) is 

The solvation free energy, which is the difference between the free energy of an ion in solvent and that in vacuum is. 

Let us try to answer the questions based on the RISM theory [10]. The solvation free energy of ions can be obtained from Eq. (1.112). Shown in Fig. 1.7 is the free energy of alkali and halide ions in aqueous solutions at infinite dilution. Plotted also in the figure are corresponding results due to Eq. (1.118), which are supposed to reproduce the experimental 

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