Molecular dynamics simulations of liquid crystal molecules at an air-water interface

Makoto Yoneya, Keiko M. Aoki, Yuka Tabe, Hiroshi Yokoyama

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Molecular dynamics simulations were done for terminally alkyl and alkoxy substituted azobenzene liquid crystal (LC) molecules at an air-water interface using realistic (LC and water) molecular models. The simulation result were compared with those of a corresponding amphiphilic modification, i.e. terminal ω-carboocyalkoxy substituted azobenzene. Comparison with a LC with a different mesogen core, phenylpyrimidine, was also made. The interaction energetics were found to be more or less similar both in the alkyl and alkoxy terminated azobenzene and its amphiphilic modification, i.e. cohesive energy dominated over adhesive energy. In contrast, a large difference was found between alkyl and alkoxy terminated azobenzene and phenylpyrimidine LCs; cohesive and adhesive energy contributions were competitive in the latter molecule.

Original languageEnglish
JournalMolecular Crystals and Liquid Crystals
Volume413
DOIs
Publication statusPublished - 2004
Externally publishedYes

Fingerprint

Liquid Crystals
Azobenzene
Liquid crystals
Interfaces (computer)
Molecular dynamics
liquid crystals
molecular dynamics
adhesives
Molecules
Water
air
Computer simulation
Air
water
molecules
Adhesives
simulation
energy
azobenzene
interactions

Keywords

  • Amphiphile
  • Langmuir monolayer
  • Molecular simulation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Molecular dynamics simulations of liquid crystal molecules at an air-water interface. / Yoneya, Makoto; Aoki, Keiko M.; Tabe, Yuka; Yokoyama, Hiroshi.

In: Molecular Crystals and Liquid Crystals, Vol. 413, 2004.

Research output: Contribution to journalArticle

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