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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60076658:12310/14:43887078

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

118

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

4818-4834

Kód UT WoS článku

000332756000028

EID výsledku v databázi Scopus

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