About: Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments

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About: Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molecular dynamics simulations were conducted to characterize the microstructure of the interface between aqueous solutions and the (110) surface of rutile (alpha-TiO2) for hydroxylated and nonhydroxylated surfaces, each either neutral or negatively charged. The fully atomistic description of the rutile surface and its interactions with the fluid phase was based on ab initio calculations, while the aqueous phase was described by the SPC/E model and existing parameterizations for Rb+, Na+, Sr2+, Zn2+, Ca2+, and Cl- ions. Simulation results agree very well with X-ray standing wave and crystal truncation rod studies of the inner sphere adsorption sites of the cations Rb+ and Sr2+. MD and X-ray results for Zn2+ adsorption are qualitatively consistent, but important differences in adsorption heights are discussed. The hydroxylated surface gives better agreement with experiments than the nonhydroxylated surface, and is therefore inferred to be the dominant surface. Molecular dynamics simulations were conducted to characterize the microstructure of the interface between aqueous solutions and the (110) surface of rutile (alpha-TiO2) for hydroxylated and nonhydroxylated surfaces, each either neutral or negatively charged. The fully atomistic description of the rutile surface and its interactions with the fluid phase was based on ab initio calculations, while the aqueous phase was described by the SPC/E model and existing parameterizations for Rb+, Na+, Sr2+, Zn2+, Ca2+, and Cl- ions. Simulation results agree very well with X-ray standing wave and crystal truncation rod studies of the inner sphere adsorption sites of the cations Rb+ and Sr2+. MD and X-ray results for Zn2+ adsorption are qualitatively consistent, but important differences in adsorption heights are discussed. The hydroxylated surface gives better agreement with experiments than the nonhydroxylated surface, and is therefore inferred to be the dominant surface. (en)
Title	Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments (en)
skos:prefLabel	Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments (en)
skos:notation	RIV/67985858:_____/04:00340730!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	562470
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/04:00340730
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ion; adsorption; rutile (en)
http://linked.open.../riv/klicoveSlovo	adsorption ion rutile
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[60831B7EB861]
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	5 (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 Zhang, Z. Cummings, P. T. Wesolowski, D. J. Fenter, P.
http://linked.open...ain/vavai/riv/wos	000223182900029
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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