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This article is cited in 30 scientific papers (total in 30 papers)
Molecular models of solvation in polar liquids
G. N. Chueva, M. V. Basilevskyb a Institute for Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow region
b Karpov Institute of Physical Chemistry
Abstract:
The state-of-the-art theory of solvation in polar liquids is considered. The main molecular models and protocols for the calculation of solvation are presented. The protocols based on advanced electrostatic models of solvation, the use of correlation functions found by solving the integral equations of statistical physics, and the numerical modelling of solvation processes using Monte Carlo and molecular dynamics methods are described. Attention is focused on the application of the above models to the thermodynamics of the solvation of ions and hydrophobic and polar molecules. Peculiarities of the modelling of processes related to solvation such as electron transfer, conformational and tautomeric equilibria, and solvatochromic shifts in the electronic spectra of the solvated molecules are discussed.
Received: 04.10.2002
Citation:
G. N. Chuev, M. V. Basilevsky, “Molecular models of solvation in polar liquids”, Usp. Khim., 72:9 (2003), 827–851; Russian Chem. Reviews, 72:9 (2003), 735–757
Linking options:
https://www.mathnet.ru/eng/rcr533https://doi.org/10.1070/RC2003v072n09ABEH000775 https://www.mathnet.ru/eng/rcr/v72/i9/p827
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