New insight into the orientational order of water molecules at the water/1,2-dichloroethane interface

A Monte Carlo simulation study

P. Jedlovszky, Árpád Vincze, G. Horvai

Research output: Contribution to journalArticle

96 Citations (Scopus)

Abstract

The orientation of water molecules in the neighborhood of a liquid-liquid interface in detail was analyzed. This type of orientation became common to characterize by the angle between the interface normal an some characteristic molecular vectors describing the spatial orientation of the individual molecules, such as the molecular dipole vector or the vector connecting the nuclei of the two H atoms. This paper shows that the fairly common practice of plotting the statistical distribution of such vector angles as well as their average values as a function of distance from the interface have pitfalls that can be avoided by applying simple concepts of multivariate statistics.

Original languageEnglish
Pages (from-to)2271-2280
Number of pages10
JournalThe Journal of Chemical Physics
Volume117
Issue number5
DOIs
Publication statusPublished - Aug 1 2002

Fingerprint

Molecules
Water
water
molecules
simulation
liquid-liquid interfaces
plotting
Liquids
statistical distributions
Statistics
statistics
dipoles
Atoms
nuclei
ethylene dichloride
Monte Carlo simulation
atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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