Methyl and Pentyl Chloride in a Microhydrated Environment and at the Liquid Water-Vapor Interface: A Theoretical Study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00359024" target="_blank" >RIV/61388963:_____/11:00359024 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp107989k" target="_blank" >http://dx.doi.org/10.1021/jp107989k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp107989k" target="_blank" >10.1021/jp107989k</a>
Alternative languages
Result language
angličtina
Original language name
Methyl and Pentyl Chloride in a Microhydrated Environment and at the Liquid Water-Vapor Interface: A Theoretical Study
Original language description
The solvation properties of methyl and pentyl chloride were studied in microhydrated environment with up to ten explicit water molecules and at the liquid water-vapor interface. Geometry optimizations were performed in the former case using the DFTB, DFTB-D and MP2 levels of theory. Molecular dynamics simulations based on the DFTB and DFTB-D methods were used to study the adsorption process of the alkyl chloride molecules to a water surface. The dynamics simulations show that the methyl chloride molecule is located at the water surface preferentially with the methyl group oriented toward the water surface while for pentyl chloride, owing to the longer non-polar hydrocarbon chain, a parallel alignment at the water surface is found with the hydrocarbon chain pointing slightly to the gas phase.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
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 B
ISSN
1520-6106
e-ISSN
—
Volume of the periodical
115
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
1807-1816
UT code for WoS article
000287636700010
EID of the result in the Scopus database
—