title: The isotropic-to-nematic phase transition in hard helices: theory and simulation.
abstract: We investigate the isotropic-to-nematic phase transition in systems of hard helical particles, using Onsager theory and Monte Carlo computer simulations. Motivation of this work resides in the ubiquity of the helical shape motif in many natural and synthetic polymers, as well as in the well known importance that the details of size and shape have in determining the phase behaviour and properties of (soft) condensed matter systems. We discuss the differences with the corresponding spherocylinder phase diagram and find that the helix parameters affect the phase behaviour and the existence of the nematic phase. We find that for high helicity Onsager theory significantly departs from numerical simulations even when a modified form of the Parsons-Lee rescaling is included to account for the non-convexity of particles.
authors: Dipartimento di Scienze Chimiche, Università di Padova, Padova, Italy.
authors: Elisa
authors: E
authors: Frezza
authors: Alberta
authors: A
authors: Ferrarini
authors: Hima Bindu
authors: HB
authors: Kolli
authors: Achille
authors: A
authors: Giacometti
authors: Giorgio
authors: G
authors: Cinacchi
mesh_terms: D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D044367:Phase Transition; D011108:Polymers / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011108:Polymers