Molecular dynamics simulation of liquid crystal formation within semi-flexible main chain LCPs

Kai Leung Yung, Lan He, Yan Xu, Yun Wen Shen

Research output: Journal article publicationJournal articleAcademic researchpeer-review

10 Citations (Scopus)


Molecular dynamics simulations of a semi-flexible main chain LCP (liquid crystalline polymer) have been carried out using a newly developed model named solo-LJ-spring-GB model. The new model represents the molecular chain in the form of GB-spring-LJ-spring-...-LJ-spring-GB sections that simplifies the model and reduces the simulation computation by many times. The new model was evaluated by studying the phase behaviors of semi-flexible main chain LCPs through simulation. The results, such as the spontaneous phase transition from isotropic phase to nematic phase as the system temperature decreases and the odd-even effect of the number of flexible spacers on its thermodynamic properties agree well with other experimental results as well as simulations using the traditional GB/LJ model. The orientational and translational mobilities of mesogenic units in the new model have also been measured and compared with those in the traditional GB/LJ model with very little differences found.
Original languageEnglish
Pages (from-to)11881-11888
Number of pages8
Issue number25
Publication statusPublished - 28 Nov 2005


  • Liquid crystalline polymers
  • Molecular dynamics simulation
  • Solo-LJ-spring-GB model

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics


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