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1 results

  • 12 - Atomistic Simulations

  • Claudio Zannoni
  • Book:
    Liquid Crystals and their Computer Simulations
    Published online:
    21 July 2022
    Print publication:
    28 July 2022, pp 487-536

  • Summary

    This chapter provides a state-of-the-art summary of atomistic simulations illustrating their ability to predict, often within experimental error, physical properties, morphologies and phase transition temperatures for low-molar-mass thermotropics, like the cyano-biphenyls so commonly used in experiment. An illustration of current achievements for various thermotropic liquid crystals (based on rod-like and disc-like mesogens) is given. Selected results for phospholipid based lyotropics (micelles and membranes) are also shown.