Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00427659" target="_blank" >RIV/61388963:_____/14:00427659 - isvavai.cz</a>

Alternative codes found

RIV/67179843:_____/14:00427659 RIV/60076658:12310/14:43887342

Result on the web

<a href="http://dx.doi.org/10.1007/s00214-014-1455-z" target="_blank" >http://dx.doi.org/10.1007/s00214-014-1455-z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00214-014-1455-z" target="_blank" >10.1007/s00214-014-1455-z</a>

Result language

angličtina

Original language name

Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications

Original language 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 hasbeen 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 centeredon 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. W

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

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Volume of the periodical

133

Issue of the periodical within the volume

3

Country of publishing house

DE - GERMANY

Number of pages

15

Pages from-to

"1455/1"-"1455/15"

UT code for WoS article

000330990800001

EID of the result in the Scopus database

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