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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F14%3A00427659%21RIV15-GA0-61388963
rdf:type
n6:Vysledek skos:Concept
dcterms:description
Classical molecular dynamics simulations with a polarizable force field were used to study adsorption of gas-phase alkyl halides to the surface of liquid water and their hydration properties in the interfacial environment. A systematic investigation has been performed for a set of monosubstituted alkyl chlorides, bromides and iodides of the alkyl chain length from one to five carbon atoms (C (n) H2n+1X, n = 1-5, X = Cl, Br, or I). All alkyl halides readily adsorb to the water surface and exhibit a strong preference for interfacial (partial) hydration. When adsorbed, the alkyl halide molecules reside primarily in the outermost region of the water-vapor interface. The (incomplete) hydration shell of the surface-adsorbed methyl halide species is centered on the methyl end of the molecule, with the halogen atom largely exposed and facing away from water into the gas phase. The maximum hydration of the longer-chain alkyl halides is localized around the alpha-CH2 group next to the halogen. With an increasing chain length, the alkyl halide molecules align more parallel to the surface. However, ethyl and propyl halides still have the halogen atom rather exposed, pointing almost freely into the gas phase. The behavior of butyl and pentyl halides on the water surface resembles that of alcohols, with the polar region of the CH2X group interacting with water and the rest of the increasingly nonpolar hydrocarbon chain pointing on average away from water. Consequently, the halogen atom becomes more, albeit not fully, hydrated. The propensity of alkyl halides for the water-vapor interface along with the specific character of the partial hydration of the surface-adsorbed alkyl halides and their preferred interfacial orientation is likely to be of importance for heterogeneous chemical processes, involving alkyl halides adsorbed on the surface of aqueous aerosol droplets or ice particles in the atmosphere. Classical molecular dynamics simulations with a polarizable force field were used to study adsorption of gas-phase alkyl halides to the surface of liquid water and their hydration properties in the interfacial environment. A systematic investigation has been performed for a set of monosubstituted alkyl chlorides, bromides and iodides of the alkyl chain length from one to five carbon atoms (C (n) H2n+1X, n = 1-5, X = Cl, Br, or I). All alkyl halides readily adsorb to the water surface and exhibit a strong preference for interfacial (partial) hydration. When adsorbed, the alkyl halide molecules reside primarily in the outermost region of the water-vapor interface. The (incomplete) hydration shell of the surface-adsorbed methyl halide species is centered on the methyl end of the molecule, with the halogen atom largely exposed and facing away from water into the gas phase. The maximum hydration of the longer-chain alkyl halides is localized around the alpha-CH2 group next to the halogen. With an increasing chain length, the alkyl halide molecules align more parallel to the surface. However, ethyl and propyl halides still have the halogen atom rather exposed, pointing almost freely into the gas phase. The behavior of butyl and pentyl halides on the water surface resembles that of alcohols, with the polar region of the CH2X group interacting with water and the rest of the increasingly nonpolar hydrocarbon chain pointing on average away from water. Consequently, the halogen atom becomes more, albeit not fully, hydrated. The propensity of alkyl halides for the water-vapor interface along with the specific character of the partial hydration of the surface-adsorbed alkyl halides and their preferred interfacial orientation is likely to be of importance for heterogeneous chemical processes, involving alkyl halides adsorbed on the surface of aqueous aerosol droplets or ice particles in the atmosphere.
dcterms:title
Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications
skos:prefLabel
Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications
skos:notation
RIV/61388963:_____/14:00427659!RIV15-GA0-61388963
n3:aktivita
n15:P n15:I
n3:aktivity
I, P(GA13-08651S), P(GAP208/10/1724), P(ME09064)
n3:cisloPeriodika
3
n3:dodaniDat
n4:2015
n3:domaciTvurceVysledku
n5:1113267 n5:9883878
n3:druhVysledku
n16:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
35805
n3:idVysledku
RIV/61388963:_____/14:00427659
n3:jazykVysledku
n7:eng
n3:klicovaSlova
haloalkanes; adsorption; interfacial solvation; halogenated organics; interfacial partitioning; surface orientation; heterogeneous chemistry
n3:klicoveSlovo
n8:adsorption n8:interfacial%20solvation n8:surface%20orientation n8:heterogeneous%20chemistry n8:interfacial%20partitioning n8:halogenated%20organics n8:haloalkanes
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[1903FBBD181A]
n3:nazevZdroje
Theoretical Chemistry Accounts
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n11:GAP208%2F10%2F1724 n11:GA13-08651S n11:ME09064
n3:rokUplatneniVysledku
n4:2014
n3:svazekPeriodika
133
n3:tvurceVysledku
Habartová, Alena Roeselová, Martina Minofar, Babak Obisesan, A.
n3:wos
000330990800001
s:issn
1432-881X
s:numberOfPages
15
n12:doi
10.1007/s00214-014-1455-z