Molecular dynamics simulation of main chain liquid crystalline polymers

Alexey V. Lyulin, Muataz Al Barwani, Michael P. Allen, Mark R. Wilson, Igor Neelov, Nicholas K. Allsopp

Research output: Contribution to journalArticle

Abstract

Molecular dynamics simulations of a model main-chain liquid crystalline polymer (LCP) and of a low molecular weight analogue have been carried out using an efficient parallel algorithm. A main-chain LCP is formed with the help of Gay-Berne mesogenic units connected to each other through flexible methylene spacers. We have studied the effect of varying the spacer length, and have examined the region of the isotropic-liquid crystalline transition. Our preliminary results indicate that liquid crystalline ordering may occur spontaneously on lowering the temperature, and that odd-even dependences of thermodynamic properties on spacer length occur, in agreement with existing experiments. Local orientational time correlation functions, as well as local translational mobility, have been studied both for the mesogenic elements and the bonds in the flexible spacer. The anisotropy of both orientational and translational local dynamical properties have been compared with theoretical predictions and with Brownian dynamics results for a freely jointed chain in a liquid crystalline orienting field.

Original languageEnglish (US)
Pages (from-to)4626-4634
Number of pages9
JournalMacromolecules
Volume31
Issue number14
DOIs
StatePublished - Jul 14 1998

Fingerprint

Liquid crystal polymers
Molecular dynamics
Crystalline materials
Computer simulation
Liquids
Parallel algorithms
Anisotropy
Thermodynamic properties
Molecular weight
Experiments
Temperature

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Lyulin, A. V., Al Barwani, M., Allen, M. P., Wilson, M. R., Neelov, I., & Allsopp, N. K. (1998). Molecular dynamics simulation of main chain liquid crystalline polymers. Macromolecules, 31(14), 4626-4634. https://doi.org/10.1021/ma971105y

Molecular dynamics simulation of main chain liquid crystalline polymers. / Lyulin, Alexey V.; Al Barwani, Muataz; Allen, Michael P.; Wilson, Mark R.; Neelov, Igor; Allsopp, Nicholas K.

In: Macromolecules, Vol. 31, No. 14, 14.07.1998, p. 4626-4634.

Research output: Contribution to journalArticle

Lyulin, AV, Al Barwani, M, Allen, MP, Wilson, MR, Neelov, I & Allsopp, NK 1998, 'Molecular dynamics simulation of main chain liquid crystalline polymers', Macromolecules, vol. 31, no. 14, pp. 4626-4634. https://doi.org/10.1021/ma971105y
Lyulin AV, Al Barwani M, Allen MP, Wilson MR, Neelov I, Allsopp NK. Molecular dynamics simulation of main chain liquid crystalline polymers. Macromolecules. 1998 Jul 14;31(14):4626-4634. https://doi.org/10.1021/ma971105y
Lyulin, Alexey V. ; Al Barwani, Muataz ; Allen, Michael P. ; Wilson, Mark R. ; Neelov, Igor ; Allsopp, Nicholas K. / Molecular dynamics simulation of main chain liquid crystalline polymers. In: Macromolecules. 1998 ; Vol. 31, No. 14. pp. 4626-4634.
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