Solvation chemical

In general, the resistance to inorganic concentrated salt solutions, strong acids and most bases is good with little or no effect. However, strongly oxidizing or solvating chemicals... 

Weak acids Strong acids Low concentration High concentration Oxidizing or solvating chemicals Strong bases Solvents... 

Strongly oxidizing or solvating chemicals such as concentrated solutions of nitric acid, chromic acid, hydrochloric and hydrochlorous acids, ammonia, organic amines can chemically attack CPE resins Good behaviour, little or no effect... 

The dynamics of a chemical process can change considerably in going from the gas phase to the liquid phase. One fundamental reason for such differences is that liquids are able to solvate chemical species. For example, solvation might stabilize the transition state in a chemical reaction to a greater extent than it stabilizes the reactants, thereby accelerating the reaction rate. Of course, solvation itself is a dynamic process, which has important implications for chemical processes in solution. If the lifetime of a transition state is shorter than the inherent dynamic time scale of the solvent, for instance, solvation will not be able to stabilize the transition state to the fullest possible extent. The above example illustrates the importance of gaining a molecular-level understanding of the dynamics of solvents. 

The RISM integral equations in the KH approximation lead to closed analytical expressions for the free energy and its derivatives [29-31]. Likewise, the KHM approximation (7) possesses an exact differential of the free energy. Note that the solvation chemical potential for the MSA or PY closures is not available in a closed form and depends on a path of the thermodynamic integration. With the analytical expressions for the chemical potential and the pressure, the phase coexistence envelope of molecular fluid can be localized directly by solving the mechanical and chemical equilibrium conditions. 

The vertical ionization potential for a solvated chemical species can be the measure of its reactivity in the solution phase, especially for a single electron transfer reaction. It has been reported that the ionization potentials of anions in solution are conelated with the kinetic parameter for nucleophilic substitution reaction. This implies that an important aspect of the activation process of the reaction is a single electron transfer from anion to substrate. The ionization potential for solvated species has been available as the threshold energy E by photoeiectron emission spectroscopy for solution (PEES). This spectroscopic technique is able to provide the , values of almost any solvated species, such as organic, inorganic, cations, anions and neutral molecules in aqueous and nonaqueous solutions. 

For the KH approximation (4.13), the solvation chemical potential keeps an analytical form too ... 

Solvation chemical potential of an ionic cluster in electrolyte solution... 

The closed analytical expressions (4.14) or (4.15) for the excess chemical potential of solvation are no more valid in the SC-3D-RISM approach, since the orientational averaging (4.56) breaks the symmetry of the 3D-RISM integral equation with respect to the solvent indices. Nevertheless, the solvation chemical potential obtained from the SC-3D-RISM/HNC equation (4.59) does take the HNC form (4.14) within the additive approximation (4.64), (see Appendix). The use of the 3D-KH closure leads with account of (4.64) to the solvation chemical potential (4.15). 

Applying Eq. (4.68) to the solvation chemical potential (4.A. 17) yields the solvation energy in the form... 

With the ion-dipole asymptotics (4.74) and (4.75), calculation of the solvation chemical potential from expression (4.A.17) requires analytical treatment of the long-range contributions. They appear in the terms (/r (r)) and h r)c (r) but cancel out in c (r) owing to the electroneutrality of the solvent molecule. On separating out the electrostatic terms, the integration can be performed merely over the supercell volume,... 

Derivation of this expression in the case of the solvation chemical potential specified in the 3D-KH approximation is given in Appendix. Notice that the mean field potential (4.101) follows essentially from the use of the solvation chemical potential in either form (4.14) or (4.15). 

Similarly to the expressions found by Singer and Chandler [80] for the RISM/HNC equations, the KH approximation (4.f3) allows one to obtain the free energy functions in a closed analytical form avoiding the necessity of numerical coupHng parameter integration. The derivation is analogous for both RISM and 3D-RISM/KH equations [28], and is shown here in the context of the 3D approach. The excess part of the solvation chemical potential, in excess over the ideal translational term, can be related to the 3D site correlation functions by the Kirkwood s charging formula... 

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