Confined water: a Mercedes-Benz model study

The Journal of Physical Chemistry. B
T UrbicK A Dill

Abstract

We study water that is confined within small geometric spaces. We use the Mercedes-Benz (MB) model of water, in NVT and muVT Monte Carlo computer simulations. For MB water molecules between two planes separated by a distance d, we explore the structures, hydrogen bond networks, and thermodynamics as a function of d, temperature T, and water chemical potential mu. We find that squeezing the planes close enough together leads to a vaporization of waters out of the cavity. This vaporization transition has a corresponding peak in the heat capacity of the water. We also find that, in small pores, hydrogen bonding is not isotropic but, rather, it preferentially forms chains along the axis of the cavity. This may be relevant for fast proton transport in pores. Our simulations show oscillations in the forces between the inert plates, due to water structure, even for plate separations of 5-10 water diameters, consistent with experiments by Israelachvili et al. [Nature 1983, 306, 249]. Finally, we find that confinement affects water's heat capacity, consistent with recent experiments of Tombari et al. on Vycor nanopores [J. Chem. Phys. 2005, 122, 104712].

References

Aug 23, 2002·Physical Review Letters·Alexander Berezhkovskii, Gerhard Hummer
Oct 10, 2002·Journal of the American Chemical Society·Barbara HribarKen A Dill
Mar 10, 2004·The European Physical Journal. E, Soft Matter·I BrovchenkoD Paschek
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Citations

Jul 24, 2008·Journal of the American Chemical Society·Alexei ValiaevStefan Zauscher
Nov 4, 2010·Faraday Discussions·Jeetain Mittal, Gerhard Hummer
Dec 17, 2008·Proceedings of the National Academy of Sciences of the United States of America·Jeetain Mittal, Gerhard Hummer
Apr 10, 2012·The Journal of Chemical Physics·Duan Chen, Guo-Wei Wei
Jan 3, 2013·The Journal of Chemical Physics·Julyan H E CartwrightTomás Sintes
Mar 13, 2014·The Journal of Chemical Physics·Tomaz Urbic, Cristiano L Dias
Mar 8, 2013·The Journal of Chemical Physics·Jeffrey K Weber, Vijay S Pande
Jan 21, 2014·The Journal of Chemical Physics·Tomaž MohoričBarbara Hribar-Lee
May 17, 2014·The Journal of Chemical Physics·Jana Aupic, Tomaz Urbic
Jan 23, 2016·Biointerphases·Buddha Ratna Shrestha, Xavier Banquy
Jun 24, 2015·Proceedings of the National Academy of Sciences of the United States of America·Richard C RemsingAmish J Patel
May 22, 2008·Chemistry : a European Journal·Manuel BacaJuliette Blanchard
Feb 1, 2008·Biophysical Journal·Roland RothRobert E Eisenberg
Apr 10, 2015·The Journal of Chemical Physics·Saikat BanerjeeBiman Bagchi
Nov 13, 2007·The Journal of Chemical Physics·T UrbicK A Dill
Mar 15, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P A BonnaudR J-M Pellenq
Jun 4, 2019·Molecular Simulation·Tomaz Urbic
Feb 28, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Susan L BrandowWalter J Dressick
May 29, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Travis G Trudeau, Dennis K Hore

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