Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Salt Aerosol Surfaces: A Molecular Dynamics Study.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030210" target="_blank" >RIV/61388955:_____/03:54030210 - 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

Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Salt Aerosol Surfaces: A Molecular Dynamics Study.

Popis výsledku v původním jazyce

Collisions of the gaseous hydroxyl radical and ozone with surfaces of sodium chloride or iodide solutions as well as with the surface of neat water were investigated by molecular dynamics simulations. The principal aim was to answer atmospherically relevant questions concerning trapping and accommodation of the OH and O3 species at the surface and their uptake into the bulk solution. Although trapping is substantial for both species, OH adsorbs and absorbs significantly better than O3. While most of thetrapped ozone molecules desorb from the surface within 50 ps, a significant fraction of hydroxyl radicals remains at the interface for time intervals. The aqueous surface has also an orientational effect on the OH species, favoring geometries with the hydrogen pointing to the aqueous bulk. The effect of the dissolved salt on the trapping efficiency is minor, therefore, most likely, atomic ions solvated in aqueous aerosols do not act as scavengers of reactive gases in the atmosphere.

Název v anglickém jazyce

Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Salt Aerosol Surfaces: A Molecular Dynamics Study.

Popis výsledku anglicky

Collisions of the gaseous hydroxyl radical and ozone with surfaces of sodium chloride or iodide solutions as well as with the surface of neat water were investigated by molecular dynamics simulations. The principal aim was to answer atmospherically relevant questions concerning trapping and accommodation of the OH and O3 species at the surface and their uptake into the bulk solution. Although trapping is substantial for both species, OH adsorbs and absorbs significantly better than O3. While most of thetrapped ozone molecules desorb from the surface within 50 ps, a significant fraction of hydroxyl radicals remains at the interface for time intervals. The aqueous surface has also an orientational effect on the OH species, favoring geometries with the hydrogen pointing to the aqueous bulk. The effect of the dissolved salt on the trapping efficiency is minor, therefore, most likely, atomic ions solvated in aqueous aerosols do not act as scavengers of reactive gases in the atmosphere.

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

Journal of Physical Chemistry. B

ISSN

1089-5647

e-ISSN

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Svazek periodika

107

Číslo periodika v rámci svazku

N/A

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

12690-12699

Kód UT WoS článku

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EID výsledku v databázi Scopus

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