Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N2, O2, O3, OH, H2O, HO2 and H2O2
Result description
Free energy profiles associated with moving atmospheric gases or radicals across the air/water interface were calculated as potentials of mean force by classical molecular dynamics simulations. With the employed force field, the experimental hydration free energies are satisfactorily reproduced
Keywords
atmospherically relevant gasesair/water interfacefree energy profiles
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N2, O2, O3, OH, H2O, HO2 and H2O2
Original language description
Free energy profiles associated with moving atmospheric gases or radicals across the air/water interface were calculated as potentials of mean force by classical molecular dynamics simulations. With the employed force field, the experimental hydration free energies are satisfactorily reproduced
Czech name
Adsorpce atmosféricky relevantních plynů na rozhraní vzduch/voda: Profily volné energie pro vodnou solvataci N2, O2, O3, OH, H2O, HO2 a H2O2
Czech description
Profily volné energie spojené s pohybem atmosférických plynů nebo radikálů přes rozhraní vzduch/voda byly vypočteny jako potenciály střední síly simulacemi klasické molekulové dynamiky. Experimentální hydratační volné energie jsou s použitým silovým polem uspokojivě reprodukovány
Classification
Type
Jx - 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
ME 644: Integrated studium of border water-air for atmospheric relevant systems.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2004
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 A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
108
Issue of the periodical within the volume
-
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
11573-11579
UT code for WoS article
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2004