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

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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials (en)
skos:prefLabel	Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials (en)
skos:notation	RIV/67985858:_____/04:00340733!RIV10-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/02/0805), P(GP203/03/P083), Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	32
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Předota, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	562469
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/04:00340733
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	surface; dynamics; rutile (en)
http://linked.open.../riv/klicoveSlovo	surface dynamics rutile
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[94448C350B32]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems Theory and molecular simulation of electric double-layer at solid-liquid interface
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	108
http://linked.open...iv/tvurceVysledku	Předota, Milan Cummings, P. T. Wesolowski, D. J. Machesky, M. L. Chialvo, A. A. Bandura, A. V. Kubicki, J. D.
http://linked.open...ain/vavai/riv/wos	000223182900028
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	1520-6106
number of pages	12 (xsd:int)

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