Investigation of the saturated adsorption layer of 5-cyano-biphenyl and 5-cyano-terphenyl at the free water surface by Monte Carlo simulation

P. Jedlovszky, Lívia B. Pártay

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The saturated adsorption layer of the liquid crystal forming 5-cyano-biphenyl (5CB) and 5-cyano-terphenyl (5CT) molecules at the water liquid/vapor interface has been analyzed by Monte Carlo computer simulation at 300 K. The adsorbed molecules are found to be orientationally rather strongly ordered, preferring a tilted orientation relative to the interface normal axis. This orientation is also reflected in the preferred alignment of the hydrogen bonds between an adsorbed 5CB or 5CT and a water molecule, and also in that of water hydrogen bonded to 5CB or 5CT. Due to the fact that only a small fraction of the interfacial water is involved in such a hydrogen bond, their preferred orientation is markedly different from that of all the water molecules in the adsorption layer; the preferred orientation of the latter is imposed by the charge distribution of the polar part of the adsorbed 5CB or 5CT molecules.

Original languageEnglish
Pages (from-to)249-256
Number of pages8
JournalJournal of Molecular Liquids
Volume136
Issue number3
DOIs
Publication statusPublished - Dec 15 2007

Fingerprint

terphenyls
surface water
Adsorption
Molecules
adsorption
Water
water
molecules
simulation
Hydrogen bonds
hydrogen bonds
Liquid Crystals
liquid-vapor interfaces
Charge distribution
Liquid crystals
charge distribution
Hydrogen
computerized simulation
Vapors
liquid crystals

Keywords

  • 5CB
  • 5CT
  • Adsorption layer
  • Computer simulation

ASJC Scopus subject areas

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

Cite this

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abstract = "The saturated adsorption layer of the liquid crystal forming 5-cyano-biphenyl (5CB) and 5-cyano-terphenyl (5CT) molecules at the water liquid/vapor interface has been analyzed by Monte Carlo computer simulation at 300 K. The adsorbed molecules are found to be orientationally rather strongly ordered, preferring a tilted orientation relative to the interface normal axis. This orientation is also reflected in the preferred alignment of the hydrogen bonds between an adsorbed 5CB or 5CT and a water molecule, and also in that of water hydrogen bonded to 5CB or 5CT. Due to the fact that only a small fraction of the interfacial water is involved in such a hydrogen bond, their preferred orientation is markedly different from that of all the water molecules in the adsorption layer; the preferred orientation of the latter is imposed by the charge distribution of the polar part of the adsorbed 5CB or 5CT molecules.",
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AU - Pártay, Lívia B.

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N2 - The saturated adsorption layer of the liquid crystal forming 5-cyano-biphenyl (5CB) and 5-cyano-terphenyl (5CT) molecules at the water liquid/vapor interface has been analyzed by Monte Carlo computer simulation at 300 K. The adsorbed molecules are found to be orientationally rather strongly ordered, preferring a tilted orientation relative to the interface normal axis. This orientation is also reflected in the preferred alignment of the hydrogen bonds between an adsorbed 5CB or 5CT and a water molecule, and also in that of water hydrogen bonded to 5CB or 5CT. Due to the fact that only a small fraction of the interfacial water is involved in such a hydrogen bond, their preferred orientation is markedly different from that of all the water molecules in the adsorption layer; the preferred orientation of the latter is imposed by the charge distribution of the polar part of the adsorbed 5CB or 5CT molecules.

AB - The saturated adsorption layer of the liquid crystal forming 5-cyano-biphenyl (5CB) and 5-cyano-terphenyl (5CT) molecules at the water liquid/vapor interface has been analyzed by Monte Carlo computer simulation at 300 K. The adsorbed molecules are found to be orientationally rather strongly ordered, preferring a tilted orientation relative to the interface normal axis. This orientation is also reflected in the preferred alignment of the hydrogen bonds between an adsorbed 5CB or 5CT and a water molecule, and also in that of water hydrogen bonded to 5CB or 5CT. Due to the fact that only a small fraction of the interfacial water is involved in such a hydrogen bond, their preferred orientation is markedly different from that of all the water molecules in the adsorption layer; the preferred orientation of the latter is imposed by the charge distribution of the polar part of the adsorbed 5CB or 5CT molecules.

KW - 5CB

KW - 5CT

KW - Adsorption layer

KW - Computer simulation

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