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Computer Simulation of Mesogens with AB Initio Interaction Potentials

An application to oligophenyls
  • I. Cacelli
  • G. Cinacchi
  • G. Prampolini
  • A. Tani
Chapter
Part of the NATO Science Series book series (NAII, volume 133)

Abstract

Computer simulation methods such as Monte Carlo (MC) and molecular dynamics (MD) have proven to be a powerful tool to study liquid crystals, despite the computational problems due to the wide range of length and time scales that characterizes their dynamics. The latter feature, combined with the complex nature of typical liquid crystal forming molecules, has suggested to adopt rather simplified descriptions of the intermolecular interactions. After the Lebwohl-Lasher lattice model [1], where even translational freedom was missing, anisotropic interaction models have been considered, either with hard [2] or continuous potential functions, the most widely employed being the Gay-Berne model [3, 4, 5]. In all these cases, molecules are considered singlesite interaction centers and no molecular flexibility is taken into account. Despite their simplicity, these models have proven valuable to study both the general structure-property relationships and the basic features responsible of the liquid crystal behavior. However, their simplicity becomes a drawback when the interest focuses on a specific liquid crystal, with a well defined molecular composition.

Keywords

Liquid Crystal Monte Carlo Phenyl Ring Orientational Order Parameter Torsional Potential 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media Dordrecht 2004

Authors and Affiliations

  • I. Cacelli
    • 1
  • G. Cinacchi
    • 1
  • G. Prampolini
    • 1
  • A. Tani
    • 1
  1. 1.Dipartimento di Chimica e Chimica IndustrialePisaItaly

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