Molecular dynamics simulations of rutile/aqueous solution interface
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F10%3A00011768" target="_blank" >RIV/60076658:12310/10:00011768 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Molecular dynamics simulations of rutile/aqueous solution interface
Original language 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.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the 13th international conference on water-rock interaction WRI-13, Guanajuato, Mexico, 16-20 August 2010
ISBN
978-0-415-60426-0
ISSN
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e-ISSN
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Number of pages
4
Pages from-to
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Publisher name
Taylor & Francis Group, London, UK
Place of publication
London, UK
Event location
Guanajuato, Mexiko
Event date
Jan 1, 2010
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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