Molecular dynamics studies of interfacial water at the alumina surface.

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp109244c· OSTI ID:1035160

Argyris, Dr Dimitrios ^[1]; Ho, Thomas ^[2]; Cole, David ^[3]

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

Interfacial water properties at the alumina surface were investigated via all-atom equilibrium molecular dynamics simulations at ambient temperature. Al-terminated and OH-terminated alumina surfaces were considered to assess the structural and dynamic behavior of the first few hydration layers in contact with the substrates. Density profiles suggest water layering up to {approx}10 {angstrom} from the solid substrate. Planar density distribution data indicate that water molecules in the first interfacial layer are organized in well-defined patterns dictated by the atomic terminations of the alumina surface. Interfacial water exhibits preferential orientation and delayed dynamics compared to bulk water. Water exhibits bulk-like behavior at distances greater than {approx}10 {angstrom} from the substrate. The formation of an extended hydrogen bond network within the first few hydration layers illustrates the significance of water?water interactions on the structural properties at the interface.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1035160
• Journal Information: Journal of Physical Chemistry C, Vol. 115, Issue 5; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
AMBIENT TEMPERATURE
DISTRIBUTION
HYDRATION
HYDROGEN
ORIENTATION
SUBSTRATES
WATER