About: Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (cs) 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. 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. (en)
Title	Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3 Simulace molekulové dynamiky atmosférických oxidantů na rozhraní vzduch/voda: Solvatace a akomodace OH a O3 (cs) Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3 (en)
skos:prefLabel	Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3 Simulace molekulové dynamiky atmosférických oxidantů na rozhraní vzduch/voda: Solvatace a akomodace OH a O3 (cs) Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3 (en)
skos:notation	RIV/61388963:_____/05:00021223!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany	15876;15892
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1P05ME798), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Roeselová, Martina
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	531010
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/05:00021223
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydroxyl; ozone; hydration (en)
http://linked.open.../riv/klicoveSlovo	hydration hydroxyl ozone
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EFA69BD47B8A]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Environmental molecular science institute (EMSI): Atmospheric integrated research using chemistry at interfaces Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	109
http://linked.open...iv/tvurceVysledku	Roeselová, Martina Tobias, D. J. Vieceli, J. Dang, L. X. Garrett, B. C. Potter, N.
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1089-5647
number of pages	17 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3

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