Order and correlation contributions to the entropy of hydrophobic solvation

The Journal of Chemical Physics
Maoyuan LiuAngus Gray-Weale

Abstract

The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom's test-particle insertion method, and other methods and models are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive t...Continue Reading

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Citations

May 26, 2016·Physical Chemistry Chemical Physics : PCCP·Quinn Alexander BesfordAngus Gray-Weale
Nov 23, 2017·The Journal of Chemical Physics·Quinn Alexander BesfordIrene Yarovsky
Sep 25, 2018·Physical Chemistry Chemical Physics : PCCP·Zhengcai ZhangGuang-Jun Guo
Sep 19, 2019·Physical Chemistry Chemical Physics : PCCP·Giuseppe Graziano
Mar 5, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Maoyuan LiuAngus Gray-Weale
Jun 4, 2019·The Journal of Chemical Physics·S Pérez-ConesaMichele Parrinello
Jun 27, 2020·The Journal of Physical Chemistry. B·Quinn A BesfordRichard H Henchman
Aug 23, 2018·The Journal of Physical Chemistry. B·Quinn Alexander BesfordAndrew Joseph Christofferson
Aug 19, 2021·Journal of Chemical Information and Modeling·Sachini P Kadaoluwa PathirannahalageAndrew J Christofferson
Aug 23, 2021·The Journal of Chemical Physics·Joshua A HammonsAndrew J Christofferson

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