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 - Článek v odborném periodiku
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
Grant CEP: GA ČR GP203/03/P083; GA ČR GA203/02/0805
Grant ostatní: OBES(US) ERKCC41
Výzkumný záměr: CEZ:AV0Z4072921
Klíčová slova: surface * dynamics * rutile
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.834, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0005778