Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3505453
Keywords
-
Funding
- Natural Science and Engineering Research Council of Canada
- Canada Foundation for Innovation
- Alberta Innovation and Science
- BC Advanced Education
Ask authors/readers for more resources
Grand canonical Monte Carlo simulations are used to examine the adsorption and structure of water in the interior of cylindrical nanopores in which the axial symmetry is broken either by varying the radius as a function of position along the pore axis or by introducing regions where the characteristic strength of the water-nanopore interaction is reduced. Using the extended simple point charge (SPC/E) model for water, nanopores with a uniform radius of 6.0 angstrom are found to fill with water at chemical potentials approximately 0.5 kJ/mol higher than the chemical potential of the saturated vapor. The water in these filled pores exists in either a weakly structured fluidlike state or a highly structured uniformly polarized state composed of a series of stacked water clusters with pentagonal cross sections. This highly structured state can be disrupted by creating hydrophobic regions on the surface of the nanopore, and the degree of disruption can be systematically controlled by adjusting the size of the hydrophobic regions. In particular, hydrophobic banded regions with lengths larger than 9.2 angstrom result in a complete loss of structure and the formation of a liquid-vapor coexistence in the tube interior. Similarly, the introduction of spatial variation in the nanopore radius can produce two condensation transitions at distinct points along the filling isotherm. (C) 2010 American Institute of Physics. [doi:10.1063/1.3505453]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available