Polarizability of the Nitrate Anion and Its Solvation at the Air/Water Interface.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030111" target="_blank" >RIV/61388955:_____/03:54030111 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Polarizability of the Nitrate Anion and Its Solvation at the Air/Water Interface.

Popis výsledku v původním jazyce

The anisotropic molecular polarizability of the nitrate anion and its decomposition into atomic contributions is studied using ab initio quantum chemistry and the Atoms in Molecules theory. Aqueous solvation of NO3- in interfacial environments is investigated by a Car-Parrinello molecular dynamics simulation of a cluster, and classical molecular dynamics of an extended slab system with bulk interfaces using a polarizable force field based on the Atoms in Molecules analysis. Both in aqueous clusters andin systems with extended interfaces the nitrate anion clearly prefers interfacial over bulk solvation. This is primarily due to its large value of molecular polarizability, the gas phase value of which is reduced by only 5-10% in the aqueous environment.For polarizable force field simulations of ionic solvation, we recommend to cast the NO3- polarizability into three equal contributions of roughly 1.3 &Aring;3 placed on the oxygen atoms of the anion.

Název v anglickém jazyce

Polarizability of the Nitrate Anion and Its Solvation at the Air/Water Interface.

Popis výsledku anglicky

The anisotropic molecular polarizability of the nitrate anion and its decomposition into atomic contributions is studied using ab initio quantum chemistry and the Atoms in Molecules theory. Aqueous solvation of NO3- in interfacial environments is investigated by a Car-Parrinello molecular dynamics simulation of a cluster, and classical molecular dynamics of an extended slab system with bulk interfaces using a polarizable force field based on the Atoms in Molecules analysis. Both in aqueous clusters andin systems with extended interfaces the nitrate anion clearly prefers interfacial over bulk solvation. This is primarily due to its large value of molecular polarizability, the gas phase value of which is reduced by only 5-10% in the aqueous environment.For polarizable force field simulations of ionic solvation, we recommend to cast the NO3- polarizability into three equal contributions of roughly 1.3 &Aring;3 placed on the oxygen atoms of the anion.

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

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

5

Číslo periodika v rámci svazku

N/A

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

3752-3757

Kód UT WoS článku

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EID výsledku v databázi Scopus

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