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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - 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

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

Continuities

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

Publication year

2003

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

5

Issue of the periodical within the volume

N/A

Country of publishing house

GB - UNITED KINGDOM

Number of pages

6

Pages from-to

3752-3757

UT code for WoS article

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EID of the result in the Scopus database

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