Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F05%3A00021223" target="_blank" >RIV/61388963:_____/05:00021223 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3
Original language description
A comparative study of OH, O3, and H2O equilibrium aqueous solvation and gas phase accommodation on liquid water at 300 K is performed using a combination of ab initio calculations and molecular dynamics simulations. Polarizable force fields are developed for the interaction potential of OH and O3 with water. The free energy profiles for transfer of OH and O3 from the gas phase to the bulk liquid exhibit a pronounced minimum at the surface, but no barrier to solvation in the bulk liquid.
Czech name
Simulace molekulové dynamiky atmosférických oxidantů na rozhraní vzduch/voda: Solvatace a akomodace OH a O3
Czech description
Komparativní studie rovnovážné solvatace OH, O3 a H2O ve vodě jejich akomodace z plynné fáze na vodním povrchu při 300 K s použitím kombinace ab initio výpočtů a molekulově dynamických simulací. Pro popis interakce OH a O3 s vodou byl vyvinut polarizabilní potenciál. Profil volné energie pro transport OH a O3 z plynné do kapalné fáze vykazuje zřetelné minimum v oblasti povrchu, nikoli však bariéru vzhledem k plnné solvataci ve vodě.
Classification
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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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2005
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry. B
ISSN
1089-5647
e-ISSN
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Volume of the periodical
109
Issue of the periodical within the volume
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Country of publishing house
US - UNITED STATES
Number of pages
17
Pages from-to
15876-15892
UT code for WoS article
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EID of the result in the Scopus database
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