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Swollen elastomer liquid crystals undergo significant deformations by application of an electric field perpendicular to their alignment axis, as shown in experiments by Urayama et al. [Urayama Κ, Honda S, Takigawa Τ (2006) Macromolecules 39:1943-1949]. Here we clarify this surprising effect at the molecular level using largescale Monte Carlo simulations of an off-lattice model based on a soft Gay-Berne potential. We provide the internal change of molecular organization, as well as the key observables during the actuation cycle. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]