Biaxial nematic order in fundamental measure theory

• Published in: The Journal of chemical physics 2024-03, Vol.160 (9)
• Main Authors: El Moumane, Anouar, te Vrugt, Michael, Löwen, Hartmut, Wittmann, René
• Format: Article
• Language: English
• Subjects: First principles; Free energy; Liquid crystals; Nematic crystals; Order parameters; Phase diagrams
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0188117

Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than their uniaxial counterparts. Usually, one has to rely on simulation results to understand the phase diagram of these systems since very few analytical results exist. In this work, we apply fundamental measure theory, which allows us to derive free energy functionals for hard particles from first principles and with high accuracy, to systems of hard cylinders, cones, and spherotriangles. We provide a general recipe for incorporating biaxial liquid crystal order parameters into fundamental measure theory and use this framework to obtain the phase boundaries for the emergence of orientational order in the considered systems. Our results provide insights into the phase behavior of biaxial nematic liquid crystals and, in particular, into methods for their analytical investigation.