Biaxial Gay‐Berne Liquid Crystal Elastomer

ABSTRACT A large‐scale off‐lattice Monte Carlo simulation of main‐chain liquid crystal elastomers (LCE) is performed to explore the possibility of finding temperature‐induced biaxial orientational ordering in such systems. The liquid‐crystalline molecules of the LCE are modeled by biaxial soft‐core Gay‐Berne ellipsoids and embedded into a monodomain elastomer network linked together by finitely extendable nonlinear elastic (FENE) bonds. On cooling from the uniaxial nematic phase, biaxial ordering of ellipsoids is observed and is accompanied by a spontaneous biaxial elastic deformation of the sample. Biaxial orientational alignment is also reflected in the calculated deuterium magnetic resonance spectra and in the predicted scattered X‐ray intensity patterns, while no major calorimetric anomaly is observed at the uniaxial‐to‐biaxial nematic phase transition. The long‐range character of the observed biaxial phase is elucidated by calculating selected orientational correlation functions.