Search results
Results from the WOW.Com Content Network
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]
In chemistry, hydration energy (also hydration enthalpy) is the amount of energy released when one mole of ions undergoes solvation. Hydration energy is one component in the quantitative analysis of solvation. It is a particular special case of water. [1] The value of hydration energies is one of the most challenging aspects of structural ...
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]
Notably, solvation energy is the free energy needed to transfer a solute molecule from a solvent to vacuum (gas phase). This energy can supplement the intramolecular energy in vacuum calculated in molecular mechanics. Thus, the needed atomic solvation parameters were initially derived from water-gas partition data. [7]
This is helpful as calculating the free energy of solvation directly is extremely difficult. The free energy of solvation can be converted to a solubility value using various formulae, the most general case being shown below, where the numerator is the free energy of solvation, R is the gas constant and T is the temperature in kelvins. [33]
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 ...
Two types of PCMs have been popularly used: the dielectric PCM (D-PCM), in which the continuum is polarizable (see dielectrics), and the conductor-like PCM (C-PCM), in which the continuum is conductor-like, similar to the COSMO Solvation Model. [1] [2] The molecular free energy of solvation is computed as the sum of three terms: G sol = G es ...
The Poisson–Boltzmann equation can be applied to biomolecular systems. One example is the binding of electrolytes to biomolecules in a solution. This process is dependent upon the electrostatic field generated by the molecule, the electrostatic potential on the surface of the molecule, as well as the electrostatic free energy. [13]