The isotropic-to-nematic phase transition in hard helices: Theory and simulation

Frezza, Elisa; Ferrarini, Alberta; Kolli, Hima Bindu; Giacometti, Achille; Cinacchi, Giorgio
April 2013
Journal of Chemical Physics;Apr2013, Vol. 138 Issue 16, p164906
Academic Journal
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.


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