Dynamic behavior of interfacila water at the silica surface

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp906150n· OSTI ID:1021959

Argyris, Dr. Dimitrios ^[1]; Cole, David R ^[2]; Striolo, Alberto ^[3]

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1. University of Oklahoma
2. ORNL
3. Oklahoma University

Molecular dynamics simulations were employed to study the dynamics properties of water at the silica-liquid interface at ambient temperature. Three different degrees of hydroxylation of a crystalline silica surface were used. To assess the water dynamic properties we calculated the residence probability and in-plane mean square displacement as a function of distance from the surface. The data indicate that water molecules at the fully hydroxylated surface remain longer, on average, in the interfacial region than in the other cases. By assessing the dynamics of molecular dipole moment and hydrogen-hydrogen vector an anisotropic reorientation was discovered for interfacial water in contact with any of the surfaces considered. However, the features of the anisotropic reorientation observed for water molecules depend strongly on the relative orientation of interfacial water molecules and their interactions with surface hydroxyl groups. On the partially hydroxylated surface, where water molecules with hydrogen-down and hydrogen-up orientation are both found, those water molecules associated with surface hydroxyl groups remain at the adsorbed locations longer and reorient slower than the other water molecules. A number of equilibrium properties, including density profiles, hydrogen bond networks, charge densities, and dipole moment densities are also reported to explain the dynamics results.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1021959
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 45 Vol. 113; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
AMBIENT TEMPERATURE
BEHAVIOR
CHEMICAL BONDS
DENSITY
DIPOLE MOMENTS
DISTANCE
EQUILIBRIUM
FUNCTIONS
HYDROGEN
HYDROXYLATION
INTERACTIONS
INTERFACES
MOLECULAR DYNAMICS METHOD
MOLECULES
ORIENTATION
PROBABILITY
SILICA
SIMULATION
SPC/E water
SURFACES
VECTORS
WATER
molecular dynamics simulation
silica
solid-liquid interface