Dielectric Properties of Water at Rutile and Graphite Surfaces: Effect of Molecular Structure

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F14%3A00439935" target="_blank" >RIV/67985858:_____/14:00439935 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12310/14:43887078
Result on the web
<a href="http://dx.doi.org/10.1021/jp4128012" target="_blank" >http://dx.doi.org/10.1021/jp4128012</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp4128012" target="_blank" >10.1021/jp4128012</a>

Result language
angličtina
Original language name
Dielectric Properties of Water at Rutile and Graphite Surfaces: Effect of Molecular Structure
Original language description
The dielectric properties of interfacial water adjacent to the surfaces of hydrophobic graphite and the 110 surface of hydrophilic rutile (alpha-TiO2) are investigated by means of nonequilibrium molecular dynamics simulations. The dielectric behavior ofwater is found to arise from its local density and molecular polarizability in response to an external field, and can be rationalized in terms of the number and strength of water-surface and water-water H-bonds. The interplay of local density and polarizability leads to a particularly strong dielectric response, exceeding the external field, of the water layer directly contacting the surfaces, while the second layer exhibits a reduced response. Consequently, dielectric profiles near surfaces cannot be correctly described by implicit solvent models valid for bulk water. The overscreening response of the contact water layer has been observed in previous simulation studies and implies the local permittivity (dielectric constant) of that la
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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