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In a separate step COSMO-RS uses the stored COSMO results to calculate the chemical potential of the molecules in a liquid solvent or mixture. The resulting chemical potentials are the basis for other thermodynamic equilibrium properties such as activity coefficients, solubility, partition coefficients, vapor pressure and free energy of ...
The Born equation can be used for estimating the electrostatic component of Gibbs free energy of solvation of an ion. It is an electrostatic model that treats the solvent as a continuous dielectric medium (it is thus one member of a class of methods known as continuum solvation methods). It was derived by Max Born. [1] [2]
The Born equation is used to estimate Gibbs free energy of solvation of a gaseous ion. Recent simulation studies have shown that the variation in solvation energy between the ions and the surrounding water molecules underlies the mechanism of the Hofmeister series. [9] [1]
In thermodynamics, the Gibbs free energy (or Gibbs energy as the recommended name; symbol ) is a thermodynamic potential that can be used to calculate the maximum amount of work, other than pressure–volume work, that may be performed by a thermodynamically closed system at constant temperature and pressure.
The Edwards equation relates the nucleophilic power to polarisability and basicity. The Marcus equation is an example of a quadratic free-energy relationship (QFER). [citation needed] IUPAC has suggested that this name should be replaced by linear Gibbs energy relation, but at present there is little sign of acceptance of this change. [1]
The original classical Marcus theory for outer sphere electron transfer reactions demonstrates the importance of the solvent and leads the way to the calculation of the Gibbs free energy of activation, using the polarization properties of the solvent, the size of the reactants, the transfer distance and the Gibbs free energy of the redox reaction.
Forming solvent–solute attractions , in solvation. The value of the enthalpy of solvation is the sum of these individual steps: = +. Dissolving ammonium nitrate in water is endothermic. The energy released by the solvation of the ammonium ions and nitrate ions is less than the energy absorbed in breaking up the ammonium nitrate ionic lattice ...
Coefficients for partition between water and solvents wet/dry solvent c e s a b v source w 1-butanol: 0.376 0.434 -0.718 -0.097 -2.350 2.682 [1]w