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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00421824%21RIV14-GA0-61388963
rdf:type
skos:Concept n16:Vysledek
dcterms:description
Free energy profiles associated with transfer of chlorinated and brominated halomethane molecules from the gas phase across the water-vapor interface to the aqueous phase were calculated using classical molecular dynamics simulations. The investigated species include chloromethane (CH3Cl), bromomethane (CH3Br), dichloromethane (CH2Cl2), dibromomethane (CH2Br2), chloroform (CHCl3), and bromoform (CHBr3). The employed halomethane force field was tuned by scaling up the atomic charges to reproduce the experimental hydration free energies. The computed free energy profiles have a minimum at the water-vapor interface of about 12-15 kJmol(-1) relative to full hydration in the bulk liquid. This implies that the halomethanes exhibit enhanced interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air. Implications for water treatment as well as for atmospheric chemistry are discussed. Free energy profiles associated with transfer of chlorinated and brominated halomethane molecules from the gas phase across the water-vapor interface to the aqueous phase were calculated using classical molecular dynamics simulations. The investigated species include chloromethane (CH3Cl), bromomethane (CH3Br), dichloromethane (CH2Cl2), dibromomethane (CH2Br2), chloroform (CHCl3), and bromoform (CHBr3). The employed halomethane force field was tuned by scaling up the atomic charges to reproduce the experimental hydration free energies. The computed free energy profiles have a minimum at the water-vapor interface of about 12-15 kJmol(-1) relative to full hydration in the bulk liquid. This implies that the halomethanes exhibit enhanced interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air. Implications for water treatment as well as for atmospheric chemistry are discussed.
dcterms:title
Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry
skos:prefLabel
Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry
skos:notation
RIV/61388963:_____/13:00421824!RIV14-GA0-61388963
n16:predkladatel
n19:ico%3A61388963
n5:aktivita
n7:I n7:P
n5:aktivity
I, P(GA13-06181S)
n5:cisloPeriodika
38
n5:dodaniDat
n15:2014
n5:domaciTvurceVysledku
n8:9883878 n8:1113267
n5:druhVysledku
n9:J
n5:duvernostUdaju
n12:S
n5:entitaPredkladatele
n10:predkladatel
n5:idSjednocenehoVysledku
89307
n5:idVysledku
RIV/61388963:_____/13:00421824
n5:jazykVysledku
n17:eng
n5:klicovaSlova
aerosol; air bubbles; interfacial concentration
n5:klicoveSlovo
n6:air%20bubbles n6:interfacial%20concentration n6:aerosol
n5:kodStatuVydavatele
US - Spojené státy americké
n5:kontrolniKodProRIV
[329FFB434A79]
n5:nazevZdroje
Journal of Physical Chemistry A
n5:obor
n11:CF
n5:pocetDomacichTvurcuVysledku
2
n5:pocetTvurcuVysledku
3
n5:projekt
n13:GA13-06181S
n5:rokUplatneniVysledku
n15:2013
n5:svazekPeriodika
117
n5:tvurceVysledku
Roeselová, Martina Valsaraj, K. T. Habartová, Alena
n5:wos
000330079700010
s:issn
1089-5639
s:numberOfPages
11
n18:doi
10.1021/jp405292k