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If the solvent were an ideal conductor the electric potential on the cavity surface must disappear. If the distribution of the electric charge in the molecule is known, e.g. from quantum chemistry, then it is possible to calculate the charge q ∗ {\displaystyle q^{*}} on the surface segments.
The implicit solvation model breaks down when solvent molecules associate strongly with binding cavities in a protein, so that the protein and the solvent molecules form a continuous solid body. [39] On the other hand, this model can be successfully applied for describing transfer from water to the fluid lipid bilayer. [40]
In computational chemistry, a solvent model is a computational method that accounts for the behavior of solvated condensed phases. [1] [2] [3] Solvent models enable simulations and thermodynamic calculations applicable to reactions and processes which take place in solution. These include biological, chemical and environmental processes. [1]
The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. When it is necessary to consider each solvent molecule as a separate molecule, the computational cost of modeling a solvent-mediated chemical reaction becomes prohibitively high.
Polar solvents can be used to dissolve inorganic or ionic compounds such as salts. The conductivity of a solution depends on the solvation of its ions. Nonpolar solvents cannot solvate ions, and ions will be found as ion pairs. Hydrogen bonding among solvent and solute molecules depends on the ability of each to accept H-bonds, donate H-bonds ...
Boiling-point elevation is the phenomenon whereby the boiling point of a liquid (a solvent) will be higher when another compound is added, meaning that a solution has a higher boiling point than a pure solvent. This happens whenever a non-volatile solute, such as a salt, is added to a pure solvent, such as water.
Mixture of polymers and solvent on a lattice. Flory–Huggins solution theory is a lattice model of the thermodynamics of polymer solutions which takes account of the great dissimilarity in molecular sizes in adapting the usual expression for the entropy of mixing.
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [1] [2] [3] is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials μ in liquids. It processes the screening charge density σ on the surface of molecules to calculate the chemical potential μ of each species in ...