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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.
[5] 4th term - an approximation for the quantum mechanical exchange repulsion; given the implicit solvent this term can only be approximated against high level theoretical calculations. These models can make useful contributions when the solvent being modelled can be modelled by a single function i.e. it is not varying significantly from the bulk.
The reaction results in a polymer which is also soluble in the chosen solvent. Heat released by the reaction is absorbed by the solvent, reducing the reaction rate. Moreover, the viscosity of the reaction mixture is reduced, preventing autoacceleration at high monomer concentrations. A decrease in viscosity of the reaction mixture by dilution ...
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]
B reflects the energy of binary interactions between solvent molecules and segments of polymer chain. When B > 0, the solvent is "good," and when B < 0, the solvent is "poor". For a theta solvent, the second virial coefficient is zero because the excess chemical potential is zero; otherwise it would fall outside the definition of a theta solvent.
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