Simple model of hydrophobic hydration.

The Journal of Physical Chemistry. B
Miha LukšičKen A Dill

Abstract

Water is an unusual liquid in its solvation properties. Here, we model the process of transferring a nonpolar solute into water. Our goal was to capture the physical balance between water's hydrogen bonding and van der Waals interactions in a model that is simple enough to be nearly analytical and not heavily computational. We develop a 2-dimensional Mercedes-Benz-like model of water with which we compute the free energy, enthalpy, entropy, and the heat capacity of transfer as a function of temperature, pressure, and solute size. As validation, we find that this model gives the same trends as Monte Carlo simulations of the underlying 2D model and gives qualitative agreement with experiments. The advantages of this model are that it gives simple insights and that computational time is negligible. It may provide a useful starting point for developing more efficient and more realistic 3D models of aqueous solvation.

References

Jan 1, 1979·Advances in Protein Chemistry·P L Privalov
Aug 7, 1990·Biochemistry·K A Dill
Nov 1, 1986·Proceedings of the National Academy of Sciences of the United States of America·R L Baldwin
Jul 20, 1993·Journal of Molecular Biology·P L Privalov, G I Makhatadze
Dec 9, 1996·Physical Review Letters·S GardeL R Pratt
Aug 20, 1996·Proceedings of the National Academy of Sciences of the United States of America·G HummerL R Pratt
Apr 25, 2002·Annual Review of Physical Chemistry·Lawrence R Pratt
Aug 15, 2002·Chemical Reviews·Lawrence R Pratt, Andrew Pohorille
Jul 23, 2004·The Journal of Chemical Physics·Hans W HornTeresa Head-Gordon
Jun 24, 2005·Proceedings of the National Academy of Sciences of the United States of America·Sowmianarayanan RajamaniShekhar Garde
Dec 27, 2005·The Journal of Physical Chemistry. B·Huafeng Xu, Ken A Dill
Oct 7, 2006·Proceedings of the National Academy of Sciences of the United States of America·Emily E MeyerJacob Israelachvili
Mar 27, 2007·The Journal of Chemical Physics·Maria Sabaye Moghaddam, Hue Sun Chan
Aug 14, 2009·The Journal of Chemical Physics·Cristiano L DiasMikko Karttunen
Nov 26, 2009·The Journal of Chemical Physics·Alan BizjakKen A Dill
Jun 17, 2010·The Journal of Chemical Physics·Tomaz Urbic, Ken A Dill
Feb 17, 2011·The Journal of Chemical Physics·Cristiano L DiasMikko Karttunen
Sep 29, 2011·Physical Chemistry Chemical Physics : PCCP·Ivo Nezbeda, Jan Jirsák

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Citations

Sep 28, 2013·The Journal of Chemical Physics·Matej Huš, Tomaz Urbic
Jul 15, 2015·Drug Development and Industrial Pharmacy·Payal SharmaArvind K Bansal
Apr 20, 2017·The Journal of Physical Chemistry. B·Mahlet A WoldeyesChristopher J Roberts
Aug 26, 2015·Angewandte Chemie·Denis A Malyshev, Floyd E Romesberg
Jan 20, 2018·Physical Review. E·Tomaz Urbic, Ken A Dill
Sep 26, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·T Urbic
Feb 5, 2021·The Journal of Physical Chemistry. B·Ajeet Kumar YadavKen A Dill
Sep 28, 2017·Chemical Reviews·Emiliano BriniKen A Dill

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