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The Gay–Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>105) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian replica exchange method, coupled with the newly introduced soft-core GB model, can effectively speed up the equilibration of a GB liquid crystal phase by frequent exchange of configurations between replicas, while still recovering the mesogenic properties of the standard GB potential. [ABSTRACT FROM AUTHOR]

Liquid crystal elastomers (LCE)polymernetworks constructedwith liquid crystal unitsare functional materials characterizedby a pronounced coupling between elastic strain and liquid crystallineorientational ordering. When prepared by polymerization and cross-linkingin the isotropic phase, and then cooled (“isotropic genesis”),a polydomain LCE presents an extraordinary “supersoft”elastic behavior under unidirectional pulling, with a plateau-likelow elastic modulus region in the stress–strain curve, beforeturning into a monodomain LCE where a standard elastic resistanceis recovered. The physical mechanism of this behavior is of greatinterest, but still mysterious. This work investigates its origin,reproducing the experiment and succeeding to observe the plateau-likestress–strain behavior by means of large-scale molecular iso-stressMonte Carlo simulations. The results not only show that the basicmolecular mechanism behind supersoft elasticity hinges on local domainrotation and growth but also suggest that this is assisted by a newlyproposed dissipation of the elastic energy stored in the defects createdby the isotropic genesis process, explaining also the irreversibilityobserved in main-chain LCE. [ABSTRACT FROM AUTHOR]

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]

We present a Monte Carlo study of a simple model of a liquid crystal-polymer system under the effect of an external applied field. A lattice spin model, based on the Lebwhol-Lasher Hamiltonian and generalized with suitable boundary conditions, has been employed to investigate the molecular organization and to predict the ordering across a sample cell. [ABSTRACT FROM AUTHOR]

Monte Carlo simulations of polarizing microscope textures for confined nematic droplets are presented. We consider uniaxial and biaxial cases with various boundary conditions and different values of the molecular biaxiality. The analysis of these optical textures should be of interest in assigning and characterizing biaxial nematic system, an issue of great current interest. [ABSTRACT FROM AUTHOR]