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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.
The surrounded solute particles then move away from the solid solute and out into the solution. Ions are surrounded by a concentric shell of solvent. Solvation is the process of reorganizing solvent and solute molecules into solvation complexes and involves bond formation, hydrogen bonding, and van der Waals forces. Solvation of a solute by ...
Interstitial solid solutions form when the solute atom is small enough (radii up to 57% the radii of the parent atoms) [2] to fit at interstitial sites between the solvent atoms. The atoms crowd into the interstitial sites, causing the bonds of the solvent atoms to compress and thus deform (this rationale can be explained with Pauling's rules ).
The crystal structures of solute and solvent must be similar. Complete solubility occurs when the solvent and solute have the same valency. [2] A metal is more likely to dissolve a metal of higher valency, than vice versa. [1] [3] [4] The solute and solvent should have similar electronegativity.
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.
The free energy of solvation of a solute molecule in the simplest ASA-based method is given by: = where is the accessible surface area of atom i, and is solvation parameter of atom i, i.e., a contribution to the free energy of solvation of the particular atom i per surface unit area.
With various solvents there is a different effect on the electronic ground state and excited state of the solute, so that the size of energy gap between them changes as the solvent changes. This is reflected in the absorption or emission spectrum of the solute as differences in the position, intensity, and shape of the spectroscopic bands .
COSMO [1] [2] (COnductor-like Screening MOdel) is a calculation method for determining the electrostatic interaction of a molecule with a solvent. COSMO is a dielectric continuum model [ 1 ] [ 3 ] [ 4 ] [ 5 ] (a.k.a. continuum solvation model).