Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.

Volume 167, 2013
Previous Article Next Article

Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces

Author affiliations


In the present study, the structural and dynamical properties of water at hydroxylated silica surfaces are investigated with classical molecular dynamics simulations. Depending on the nature of the interface, water molecules are observed to have well defined ordering and slower dynamics compared to bulk water. These properties include the orientation of water near the surface, reorientational relaxation times, translational diffusion coefficients, planar density distribution and vibrational spectroscopic features. The dynamical and structural features are affected up to ≈6–10 Å away from the surface, depending on the properties considered (lateral diffusion coefficient, charge density profile, rotational orientational time). Water molecules at the silica surface show a marked decrease in the diffusion coefficient and an increase in rotational correlation times. The presence of the polar –OH group on the hydroxylated silica surface provides adsorption sites for water with preferred orientations. In addition to the known broadening of the water spectrum in the bonded OH-stretch region for first-layer water molecules, the present simulations find a characteristic band at 1150 cm−1, which is assigned to the HO(water)–H(SiOH) bending vibration. Because this signal only occurs for water molecules in the first layer, it should be experimentally accessible through surface sensitive techniques such as vibrational sum frequency generation spectroscopy (VSFG).

Back to tab navigation

Supplementary files

Article information

28 May 2013
04 Jul 2013
First published
04 Jul 2013

Faraday Discuss., 2013,167, 329-346
Article type

Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces

P. K. Gupta and M. Meuwly, Faraday Discuss., 2013, 167, 329
DOI: 10.1039/C3FD00096F

Social activity

Search articles by author