Structure of the methanol liquid-vapor interface: A comprehensive particle-based simulation study

I. F William Kuo, Christopher J. Mundy, Matthew J. McGrath, J. Ilja Siepmann

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

This research addresses a comprehensive particle-based simulation study of the structural, dynamic, and electronic properties of the liquid-vapor interface of methanol utilizing both ab initio (based on density functional theory) and empirical (fixed charge) models. Numerous properties such as interfacial width, hydrogen bond populations, dipole moments, and correlation times are characterized with identical schemes to draw useful conclusions on the strengths and weakness of the proposed models for the interface of neat methanol. Our findings indicate that all models considered in this study yield similar results for the radial distribution functions, hydrogen bond populations, and orientational relaxation times. Significant differences in the models appear when examining both the dipole moments and surface relaxation near the liquid-vapor interface. Here, the density functional theory interaction potential predicts a significant decrease in the molecular dipole moment and slight expansion in the oxygen-oxygen distance as the interface is approached.

Original languageEnglish (US)
Pages (from-to)15412-15418
Number of pages7
JournalJournal of Physical Chemistry C
Volume112
Issue number39
DOIs
StatePublished - Oct 2 2008

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liquid-vapor interfaces
Methanol
Dipole moment
methyl alcohol
Vapors
dipole moments
Liquids
Density functional theory
Hydrogen bonds
simulation
Surface relaxation
hydrogen bonds
Oxygen
density functional theory
Structural dynamics
oxygen
radial distribution
Electronic properties
Relaxation time
dynamic characteristics

Cite this

Structure of the methanol liquid-vapor interface : A comprehensive particle-based simulation study. / Kuo, I. F William; Mundy, Christopher J.; McGrath, Matthew J.; Siepmann, J. Ilja.

In: Journal of Physical Chemistry C, Vol. 112, No. 39, 02.10.2008, p. 15412-15418.

Research output: Contribution to journalArticle

Kuo, I. F William ; Mundy, Christopher J. ; McGrath, Matthew J. ; Siepmann, J. Ilja. / Structure of the methanol liquid-vapor interface : A comprehensive particle-based simulation study. In: Journal of Physical Chemistry C. 2008 ; Vol. 112, No. 39. pp. 15412-15418.
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