3 February 2009 Molecular dynamics simulation of the liquid crystalline semiconductor: 8-TTP-8
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In this study, the structure and dynamics of a liquid crystalline semiconductor dioctylterthiophene system, 8-TTP-8, were examined by molecular dynamics simulations. We especially focus on the melting transition from the crystal to the liquid crystal smectic G phase. Simulations of the rotational autocorrelation functions show that the transition is characterized by the onset of rotation around the long molecular axis, while maintaining a hexagonal packing within the smectic layers. This implies that the stepwise decrease of the carrier mobility at the melting transition point may be caused by this rotational disordering. We also found the molecular diffusions (at a rate of D~0.9x-10m2/s) in the simulated SmG phase. All these characteristics of the simulated SmG phase, including the molecular diffusions, are similar to those of a rotator (plastic crystal) phase.
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Makoto Yoneya, Makoto Yoneya, Masahiro Funahashi, Masahiro Funahashi, Hiroshi Yokoyama, Hiroshi Yokoyama, } "Molecular dynamics simulation of the liquid crystalline semiconductor: 8-TTP-8", Proc. SPIE 7232, Emerging Liquid Crystal Technologies IV, 72320E (3 February 2009); doi: 10.1117/12.807905; https://doi.org/10.1117/12.807905

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