Water filling of hydrophilic nanopores

The Journal of Chemical Physics
Ezequiel de la LlaveDamián A Scherlis

Abstract

Molecular dynamics simulations of water in cylindrical hydrophilic pores with diameters of 1.5 and 3 nm were performed to explore the phase behavior and the nucleation dynamics of the confined fluid as a function of the percentage of volume filled f. The interactions of water with the pore wall were considered to be identical to the interactions between water molecules. At low water contents, all the water is adsorbed to the surface of the pore. A second phase consisting of a liquid plug appears at the onset filling for capillary condensation, f(onset)=27% and 34% for the narrow and wide pores, respectively. In agreement with experimental results for silica pores, the liquid phase appears close to the equilibrium filling f(eq) in the 1.5 nm pore and under conditions of strong surface supersaturations for the 3 nm pore. After condensation, two phases, a liquid plug and a surface-adsorbed phase, coexist in equilibrium. Under conditions of phase coexistence, the water surface density Gamma(coex) was found to be independent of the water content and the diameter of the pore. The value of Gamma(coex) found in the simulations (approximately 3 nm(-2)) is in good agreement with experimental results for silica pores, suggesting that the ...Continue Reading

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Citations

Jul 13, 2011·Proceedings of the National Academy of Sciences of the United States of America·Yang ZhangSow-Hsin Chen
Oct 12, 2013·Advances in Colloid and Interface Science·Nils CarlssonBjörn Åkerman
Aug 1, 2015·Journal of the American Chemical Society·Yuqing Qiu, Valeria Molinero
Aug 3, 2012·The Journal of Chemical Physics·David T Limmer, David Chandler
Sep 20, 2011·The Journal of Physical Chemistry. B·Limei Xu, Valeria Molinero
May 23, 2013·The Journal of Physical Chemistry. B·José Rafael BordinMarcia C Barbosa
Aug 26, 2011·The Journal of Physical Chemistry. B·Estefanía González SolveyraValeria Molinero
Sep 13, 2011·Physical Chemistry Chemical Physics : PCCP·S Le CaërP Roy
Apr 30, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A TaschinR Torre
Feb 14, 2020·Journal of the American Chemical Society·Pavithra M Naullage, Valeria Molinero
Mar 16, 2018·The Journal of Physical Chemistry Letters·Pavithra M NaullageValeria Molinero

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Methods Mentioned

BETA
neutron diffraction
NMR

Software Mentioned

LAMMPS

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