Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials

0340733 - ÚCHP 2010 RIV US eng J - Journal Article
Předota, Milan - Bandura, A.V. - Cummings, P.T. - Kubicki, J.D. - Wesolowski, D.J. - Chialvo, A.A. - Machesky, M.L.
Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials.
Journal of Physical Chemistry B. Roč. 108, č. 32 (2004), s. 12049-12060. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GP203/03/P083; GA ČR GA203/02/0805
Grant - others:OBES(US) ERKCC41
Institutional research plan: CEZ:AV0Z4072921
Keywords : surface * dynamics * rutile
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.834, year: 2004

A recently developed force field for interactions of water molecules with the (110) surface of rutile (alpha-TiO2) has been generalized for atomistically-detailed molecular dynamics simulations of the interfacial structure of the uncharged mineral surface in contact with liquid SPC/E water at 298K and 1 atmosphere, and negatively-charged surfaces in contact with SPC/E water containing dissolved electrolyte ions (Rb+, Sr2+, Zn2+, Na+, Ca2+, Cl-). Both hydroxylated (dissociative) and nonhydroxylated (associative) surfaces are simulated. For all simulated properties, including space-dependent diffusivity of water molecules, the influence of the interface is negligible beyond distances of about 15 Å from the surface. Increasing the temperature to 448K while maintaining the density at the liquid-vapor saturated condition had minimal effect on the interfacial structure and electrostatic properties.
Permanent Link: http://hdl.handle.net/11104/0005778