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Updated: Jun 19, 2026

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Published on: May 29, 2018
Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine
Y Olivier1, L Muccioli, V Lemaur
1Laboratory for Chemistry of Novel Materials, University of Mons-Hainaut, Place du Parc 20, BE-7000 Mons, Belgium.
Abstract:
We present a joint molecular dynamics (MD)/kinetic Monte Carlo (KMC) study aimed at the atomistic description of charge transport in stacks of liquid-crystalline tetraalkoxy-substituted, metal-free phthalocyanines. The molecular dynamics simulations reproduce the major structural features of the mesophases, in particular, a phase transition around 340 K between the rectangular and hexagonal phases. Charge transport simulations based on a Monte Carlo algorithm show an increase by 2 orders of magnitude in the hole mobility when accounting for the rotational and translational dynamics. The results point to the formation of dynamical structural defects along the columns.
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