Abstract
The properties of water in pores depend strongly on its average density, which is determined by the equilibrium with a bulk reservoir. In the present paper, Gibbs ensemble simulations were used for the equilibration of water in spherical pores with smooth surfaces and radii from 9 to 20 Å and bulk liquid water at T=300 K and P=1 bar. The water density profile along the pore radius shows in all cases two prominent water layers near the pore surface. The oxygenoxygen radial distribution functions evidence a clear distortion of the tetrahedral water structure in the first (outermost) layer towards a quasi-planar square- or hexagonal-like arrangement. An analysis of the non-short-circuited hydrogen-bond polygons evidences the existence of quasi-planar polygons in the first layer. Increasing the pore radius improves the water–water interaction between the two outer water layers, destroys the quasi-planar polygons and speeds up water diffusivity in the pore. The radial distribution functions of the hexagons evidence some distortion of the inner water in the pore towards the structure of cubic ice.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.