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rdf:type
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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)
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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)
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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)
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skos:notation
| - RIV/67985858:_____/04:00340733!RIV10-AV0-67985858
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/02/0805), P(GP203/03/P083), Z(AV0Z4072921)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/67985858:_____/04:00340733
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - surface; dynamics; rutile (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry B
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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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.
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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