Part of the
NATO Science Series
book series (NAII, volume 133)
Computer Simulation of Mesogens with AB Initio Interaction Potentials
An application to oligophenyls
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 , where even translational freedom was missing, anisotropic interaction models have been considered, either with hard  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.
KeywordsAnisotropy Enthalpy Benzene Recombination Hydrocarbon
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