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Surface residence and uptake of methyl chloride and methyl alcohol at the air/water interface studied by vibrational sum frequency spectroscopy and molecular dynamics
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SYSNO ASEP 0324709 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Surface residence and uptake of methyl chloride and methyl alcohol at the air/water interface studied by vibrational sum frequency spectroscopy and molecular dynamics Title Povrchový výskyt a absorpce metyl chloridu a metyl alkoholu na rozhraní vzduch/voda studovaný pomocí vibrační SFG spektroskopie a molekulové dynamiky Author(s) Harper, K. (US)
Minofar, Babak (UEK-B) RID
Sierra-Hernandez, M. R. (US)
Casillas-Ituarte, N. N. (US)
Roeselová, Martina (UOCHB-X) RID
Allen, H. C. (US)Number of authors 6 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 10 (2009), s. 2015-2024Number of pages 10 s. Language eng - English Country US - United States Keywords methyl bromide ; butyl chloride ; butyl bromide Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LC06010 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA203/08/0114 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) AV0Z60870520 - UEK-B (2005-2011) UT WOS 000263974800017 DOI 10.1021/jp808630v Annotation Vibrational SFG spectroscopy and molecular dynamics simulations are used to study the surface residence and organization of gas-phase methyl halide and methyl alcohol molecules adsorbed to the air/water interface, while Raman spectroscopy is used to detect the uptake of the gas-phase species into the bulk aqueous phase. Spectroscopy results reveal the presence of methyl alcohol in the bulk and at the surface. Methyl chloride is detected in the bulk, but not at the surface. MD simulations show that methyl halide molecules transition readily between the gas phase and interface, resulting in significantly shorter residence times at the surface for the methyl halides relative to methyl alcohol. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2009
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