Structure of the acetone liquid/vapor interface

Citation
Yl. Yeh et al., Structure of the acetone liquid/vapor interface, J CHEM PHYS, 114(4), 2001, pp. 1837-1843
Citations number
30
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
0021-9606 → ACNP
Volume
114
Issue
4
Year of publication
2001
Pages
1837 - 1843
Database
ISI
SICI code
0021-9606(20010122)114:4<1837:SOTALI>2.0.ZU;2-8
Abstract
The structure of the liquid/vapor interface of acetone is investigated theo retically by molecular dynamics simulation and experimentally by infrared-v isible sum frequency vibrational spectroscopy. The simulation yields the mo lecular orientational distribution at the liquid surface. In conjunction wi th the ab initio calculation, the sum-frequency vibrational spectra for the interface is then computed, allowing a direct comparison to the measured s pectra. As the calculation agrees well with the experiment, we can conclude that the molecules at the liquid surface are polar ordered, with one of th e methyl, groups pointing away from the bulk and the molecular plane perpen dicular to the surface. This orientation is similar to that of molecules in the layer planes of crystalline acetone. Together with the appreciable sur face tension of acetone, it suggests that the acetone liquid surface has a more ordered structure than the bulk and is more or less crystal-like. (C) 2001 American Institute of Physics.