Liquid crystal elastomers

Liquid crystal elastomers (LCE) are soft functional materials consisting of weakly crosslinked polymer networks with embedded liquid crystalline (mesogenic) molecules. Consequently, LCE are characterized by a pronounced coupling between macroscopic strain and orientational mesogenic order. As the latter can be controlled by external stimuli such as temperature variation, electric field, or ultraviolet light, LCE have great potential for application as sensors and actuators. We perform large-scale lattice (Lebwohl-Lasher-type) and off-lattice (Gay-Berne) molecular Monte Carlo simulations to study thermo- and electromechanical effects, as well the poly-to-monodomain transition in LCE. We use our simulation output to connect to typical experimental observables, predicting stress-strain behavior, specific heat, deuterium magnetic resonance spectra, and scattered X-ray patterns.

Selected papers

  • G. Skačej, Sample preparation affects the nematic-isotropic transition in liquid crystal elastomers: insights from molecular simulation Soft Matter 14, 1408 (2018) [abstract] [PDF].

  • G. Skačej and C. Zannoni, Molecular Simulations Shed Light on Supersoft Elasticity in Polydomain Liquid Crystal Elastomers, Macromolecules 47, 8824 (2014) [abstract] [PDF].

  • G. Skačej and C. Zannoni, Molecular simulations elucidate electric field actuation in swollen liquid crystal elastomers, Proc. Natl. Acad. Sci. USA 109, 10193 (2012) [abstract] [PDF].

  • P. Pasini, G. Skačej, and C. Zannoni, A microscopic lattice model for liquid crystal elastomers, Chem. Phys. Lett. 413, 463 (2005) [abstract] [PDF].