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TK Solver's core technologies are a declarative programming language, algebraic equation solver, [1] an iterative equation solver, and a structured, object-based interface, using a command structure. [ 1 ] [ 7 ] The interface comprises nine classes of objects that can be shared between and merged into other TK files:
Solvent Density (g cm-3) Boiling point (°C) K b (°C⋅kg/mol) Freezing point (°C) K f (°C⋅kg/mol) Data source; Aniline: 184.3 3.69 –5.96 –5.87 K b & K f [1 ...
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.
Solute atoms should have a smaller radius than 59% of the radius of solvent atoms. [5] [6] The solute and solvent should have similar electronegativity. [7] Valency factor: two elements should have the same valence. The greater the difference in valence between solute and solvent atoms, the lower the solubility.
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.
The solvent-rich phase is close to pure solvent. This is peculiar to polymers, a mixture of small molecules can be approximated using the Flory–Huggins expression with N = 1 {\displaystyle N=1} , and then ϕ cp = 1 / 2 {\displaystyle \phi _{\text{cp}}=1/2} and both coexisting phases are far from pure.
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.
Once the desired conversion is reached, excess solvent must be removed to obtain the pure polymer. Accordingly, solution polymerization is primarily used in applications where the presence of a solvent is desired anyway, as is the case for varnish and adhesives.