Biaxial Gay-Berne liquid crystal elastomer

Skačej, Gregor (author)

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.

• Language: English
• Keywords: liquid crystal elastomers, biaxiality, Gay-Berne potential, Monte Carlo simulations, nuclear magnetic resonance, X-ray scattering
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FMF - Faculty of Mathematics and Physics
• Publication status: Published
• Publication version: Version of Record
• Year: 2026
• Number of pages: 11 str.
• Numbering: Vol. 227, iss. 2, art. e00408
• PID: 20.500.12556/RUL-178377
• UDC: 538.9
• ISSN on article: 1521-3935
• DOI: 10.1002/macp.202500408
• COBISS.SI-ID: 266044419
• Publication date in RUL: 26.01.2026

Record is a part of a journal

• Title: Macromolecular chemistry and physics
• Shortened title: Macromol. chem. phys.
• Publisher: Wiley
• ISSN: 1521-3935
• COBISS.SI-ID: 21827333

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: tekočekristalni elastomeri, dvoosnost, Gay-Bernov potencial, simulacije Monte Carlo, jedrska magnetna resonanca, sipanje rentgenskih žarkov

Projects

• Funder: ARIS - Slovenian Research and Innovation Agency
• Project number: P1-0099
• Name: Fizika mehkih snovi, površin in nanostruktur