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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 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 solvation energy (change in Gibbs free energy) is the change in enthalpy minus the product of temperature (in Kelvin) times the change in entropy. Gases have a negative entropy of solution, due to the decrease in gaseous volume as gas dissolves.
Therefore, only relative free energy values, or changes in free energy, are physically meaningful. The free energy is the portion of any first-law energy that is available to perform thermodynamic work at constant temperature, i.e., work mediated by thermal energy. Free energy is subject to irreversible loss in the course of such work. [1]
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]
Free energy relationships establish the extent at which bond formation and breakage happen in the transition state of a reaction, and in combination with kinetic isotope experiments a reaction mechanism can be determined. Free energy relationships are often used to calculate equilibrium constants since they are experimentally difficult to ...
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 ...
Free-energy relationship, a relationship in physical organic chemistry; Principle of minimum energy, a thermodynamic formulation based on the second law; Thermodynamic free energy, the energy in a physical system that can be converted to do work, including: Gibbs free energy; Landau free energy (also known as grand potential) Helmholtz free energy