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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.
A separatory funnel used for liquid–liquid extraction, as evident by the two immiscible liquids.. Liquid–liquid extraction, also known as solvent extraction and partitioning, is a method to separate compounds or metal complexes, based on their relative solubilities in two different immiscible liquids, usually water (polar) and an organic solvent (non-polar).
Addition of solute to form a solution stabilizes the solvent in the liquid phase, and lowers the solvent's chemical potential so that solvent molecules have less tendency to move to the gas or solid phases. As a result, liquid solutions slightly above the solvent boiling point at a given pressure become stable, which means that the boiling ...
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 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 ...
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 distribution of a solute between two phases is an equilibrium condition described by partition theory. This is based on exactly how the analyte moves from the initial solvent into the extracting solvent. The term washing may also be used to refer to an extraction in which impurities are extracted from the solvent containing the desired ...