Abstract
The radial distribution functions obtained by grand canonical Monte Carlo simulations of water adsorbed on disordered mesoporous and ordered plane silica surfaces at 300 K are investigated. The plane surfaces are crystallographic faces of cristobalite. The disordered mesoporous Vycor-like glass was previously obtained by off-lattice reconstruction known to reproduce in a realistic way the geometrical complexity of the real Vycor of high specific surface, in terms of surface area, chord distribution, and correlation peak in small angle neutron scattering spectra. The SPC model is used for water, and water–substrate interactions are described by the PN-TrAZ model without any adjustment of parameter. It is shown that the water confined in Vycor is slightly more structured than bulk water, mainly due to the interaction of the first layer with the substrate. The vapor pressure is reduced so as to obtain a mono-layer coverage for each surface. On ordered crystalline faces, the water mono-layer has long range correlations, that are absent in the case of a disordered silica (Vycor-like sample): The main change being the displacement of the second peak towards larger distances (4.5 Å in bulk, 5 Å in mono-layer), characteristic of bi-dimensional structure of water.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
