Počet záznamů: 1

Methyl and Pentyl Chloride in a Microhydrated Environment and at the Liquid Water-Vapor Interface: A Theoretical Study

  1. 1.
    0359024 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Pašalič, H. - Roeselová, Martina - Lischka, H.
    Methyl and Pentyl Chloride in a Microhydrated Environment and at the Liquid Water-Vapor Interface: A Theoretical Study.
    Journal of Physical Chemistry B. Roč. 115, č. 8 (2011), s. 1807-1816 ISSN 1520-6106
    Grant CEP: GA MŠk ME09064; GA MŠk LC512; GA ČR(CZ) GAP208/10/1724
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: alkyl halides * air-water interface
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.696, rok: 2011

    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.
    Trvalý link: http://hdl.handle.net/11104/0006419