Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl4

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Abstract

The orientational statistics of water molecules at the vicinity of the water/CCl4 liquid-liquid interface is analyzed at different levels of statistics on the basis of a Monte Carlo computer simulation. Profiles describing the average orientation of various molecule-fixed vectors relative to the interface along the interface normal axis, monovariate distributions of parameters describing these orientations, as well as the bivariate joint probability distribution of two independent orientational parameters in different water layers are determined. It is demonstrated that a complete description of the orientational preferences of the entire water molecule can only be given by the bivariate joint probability distribution of two independent orientational parameters. Two co-existing preferred orientations of the water molecules have found: in the first orientation, present at the entire interfacial region, the water molecule lays in a plane parallel with the interface, whereas in the second preferred orientation, present only among the water molecules penetrated deepest into the nonpolar phase, the plane of the water molecule is perpendicular to the interface and one of its O-H bonds points straight toward the nonpolar phase. This latter orientation corresponds to the orientation expected for a hydrogen bonded neighbor, located toward the nonpolar phase, of a water molecule which lays parallel with the interface.

Original languageEnglish
Pages (from-to)1874-1879
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume6
Issue number8
DOIs
Publication statusPublished - May 21 2004

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Statistics
statistics
Molecules
Water
water
molecules
Probability distributions
liquid-liquid interfaces
Liquids
Hydrogen
computerized simulation
Computer simulation
hydrogen
profiles

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl4",
abstract = "The orientational statistics of water molecules at the vicinity of the water/CCl4 liquid-liquid interface is analyzed at different levels of statistics on the basis of a Monte Carlo computer simulation. Profiles describing the average orientation of various molecule-fixed vectors relative to the interface along the interface normal axis, monovariate distributions of parameters describing these orientations, as well as the bivariate joint probability distribution of two independent orientational parameters in different water layers are determined. It is demonstrated that a complete description of the orientational preferences of the entire water molecule can only be given by the bivariate joint probability distribution of two independent orientational parameters. Two co-existing preferred orientations of the water molecules have found: in the first orientation, present at the entire interfacial region, the water molecule lays in a plane parallel with the interface, whereas in the second preferred orientation, present only among the water molecules penetrated deepest into the nonpolar phase, the plane of the water molecule is perpendicular to the interface and one of its O-H bonds points straight toward the nonpolar phase. This latter orientation corresponds to the orientation expected for a hydrogen bonded neighbor, located toward the nonpolar phase, of a water molecule which lays parallel with the interface.",
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AU - Jedlovszky, Pál

AU - Vincze, Árpád

AU - Horvai, George

PY - 2004/5/21

Y1 - 2004/5/21

N2 - The orientational statistics of water molecules at the vicinity of the water/CCl4 liquid-liquid interface is analyzed at different levels of statistics on the basis of a Monte Carlo computer simulation. Profiles describing the average orientation of various molecule-fixed vectors relative to the interface along the interface normal axis, monovariate distributions of parameters describing these orientations, as well as the bivariate joint probability distribution of two independent orientational parameters in different water layers are determined. It is demonstrated that a complete description of the orientational preferences of the entire water molecule can only be given by the bivariate joint probability distribution of two independent orientational parameters. Two co-existing preferred orientations of the water molecules have found: in the first orientation, present at the entire interfacial region, the water molecule lays in a plane parallel with the interface, whereas in the second preferred orientation, present only among the water molecules penetrated deepest into the nonpolar phase, the plane of the water molecule is perpendicular to the interface and one of its O-H bonds points straight toward the nonpolar phase. This latter orientation corresponds to the orientation expected for a hydrogen bonded neighbor, located toward the nonpolar phase, of a water molecule which lays parallel with the interface.

AB - The orientational statistics of water molecules at the vicinity of the water/CCl4 liquid-liquid interface is analyzed at different levels of statistics on the basis of a Monte Carlo computer simulation. Profiles describing the average orientation of various molecule-fixed vectors relative to the interface along the interface normal axis, monovariate distributions of parameters describing these orientations, as well as the bivariate joint probability distribution of two independent orientational parameters in different water layers are determined. It is demonstrated that a complete description of the orientational preferences of the entire water molecule can only be given by the bivariate joint probability distribution of two independent orientational parameters. Two co-existing preferred orientations of the water molecules have found: in the first orientation, present at the entire interfacial region, the water molecule lays in a plane parallel with the interface, whereas in the second preferred orientation, present only among the water molecules penetrated deepest into the nonpolar phase, the plane of the water molecule is perpendicular to the interface and one of its O-H bonds points straight toward the nonpolar phase. This latter orientation corresponds to the orientation expected for a hydrogen bonded neighbor, located toward the nonpolar phase, of a water molecule which lays parallel with the interface.

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