About: Molecular dynamics simulations of rutile/aqueous solution interface

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Computer simulations of (110) rutile surface interacting with aqueous solution were carried out as part of a multidisciplinary team effort to characterize metal-oxide interfaces. The purpose of these simulations is twofold (i) provide results which can be linked with experimental observations and help in interpreting them, (ii) advance the methodology of computer simulations and extend their possibilities in determining new properties. So far, we were able to provide information from simulation on the structure and space-dependent diffusivity of water and ions at the interface, strength of hydrogen bonds at the interface, space dependent viscosity of water and the temperature effect on these properties. In this work we have identified the temperature and surface charge (related to pH of solution) effect on the adsorption of Rb+ and Na+ ions. While the temperature effect on Rb+ adsorption is weak, increasing temperature leads to shift of Na+ ions closer to the surface. Computer simulations of (110) rutile surface interacting with aqueous solution were carried out as part of a multidisciplinary team effort to characterize metal-oxide interfaces. The purpose of these simulations is twofold (i) provide results which can be linked with experimental observations and help in interpreting them, (ii) advance the methodology of computer simulations and extend their possibilities in determining new properties. So far, we were able to provide information from simulation on the structure and space-dependent diffusivity of water and ions at the interface, strength of hydrogen bonds at the interface, space dependent viscosity of water and the temperature effect on these properties. In this work we have identified the temperature and surface charge (related to pH of solution) effect on the adsorption of Rb+ and Na+ ions. While the temperature effect on Rb+ adsorption is weak, increasing temperature leads to shift of Na+ ions closer to the surface. (en)
Title	Molecular dynamics simulations of rutile/aqueous solution interface Molecular dynamics simulations of rutile/aqueous solution interface (en)
skos:prefLabel	Molecular dynamics simulations of rutile/aqueous solution interface Molecular dynamics simulations of rutile/aqueous solution interface (en)
skos:notation	RIV/60076658:12310/10:00011768!RIV11-GA0-12310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GA203/08/0094), P(ME09062)
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Předota, Milan
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	272381
http://linked.open...ai/riv/idVysledku	RIV/60076658:12310/10:00011768
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	simulation; rutile; solid-liquid interface; double layer (en)
http://linked.open.../riv/klicoveSlovo	solid-liquid interface simulation double layer rutile
http://linked.open...ontrolniKodProRIV	[B5D638876FA2]
http://linked.open...v/mistoKonaniAkce	Guanajuato, Mexiko
http://linked.open...i/riv/mistoVydani	London, UK
http://linked.open...i/riv/nazevZdroje	Proceedings of the 13th international conference on water-rock interaction WRI-13, Guanajuato, Mexico, 16-20 August 2010
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Computer modelling study of the structure and dynamics of mineral surfaces and biomembranes and their interactions with organic and inorganic ligands Computer modeling of structural, dynamical and transport properties of fluids in nanospace
http://linked.open...UplatneniVysledku	2010
http://linked.open...iv/tvurceVysledku	Machesky, Michael Předota, Milan Wesolowski, David Cummings, Peter
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2010-01-01 (xsd:date)
number of pages	4 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Taylor & Francis Group, London, UK
https://schema.org/isbn	978-0-415-60426-0
http://localhost/t...ganizacniJednotka	12310
is http://linked.open...avai/riv/vysledek of	Molecular dynamics simulations of rutile/aqueous solution interface

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