No Access Submitted: 17 December 2020 Accepted: 19 February 2021 Published Online: 09 March 2021
J. Chem. Phys. 154, 104902 (2021);
Using isobaric Monte Carlo simulations, we map out the entire phase diagram of a system of hard cylindrical particles of length (L) and diameter (D) using an improved algorithm to identify the overlap condition between two cylinders. Both the prolate L/D > 1 and the oblate L/D < 1 phase diagrams are reported with no solution of continuity. In the prolate L/D > 1 case, we find intermediate nematic N and smectic SmA phases in addition to a low density isotropic I and a high density crystal X phase with I–N-SmA and I-SmA-X triple points. An apparent columnar phase C is shown to be metastable, as in the case of spherocylinders. In the oblate L/D < 1 case, we find stable intermediate cubatic (Cub), nematic (N), and columnar (C) phases with I–N-Cub, N-Cub-C, and I-Cub-C triple points. Comparison with previous numerical and analytical studies is discussed. The present study, accounting for the explicit cylindrical shape, paves the way to more sophisticated models with important biological applications, such as viruses and nucleosomes.
We are indebted to Cristiano De Michele and Maria Barbi for useful discussions. The use of the SCSCF multiprocessor cluster at the Università Ca’ Foscari Venezia and of the LESC cluster at the University of Campinas is gratefully acknowledged. This work was supported by MIUR PRIN-COFIN2017 Soft Adaptive Networks Grant No. 2017Z55KCW and Galileo Project No. 2018-39566PG (A.G.), São Paulo Research Foundation (FAPESP) Grant No. 2018/02713-8, and the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES) –Finance Code 001. F.R. acknowledges IdEx Bordeaux (France) for financial support. J.T.L. gratefully acknowledges the hospitality of the Ca’ Foscari University of Venice where part of this work was carried out. The authors would like to acknowledge the contribution of the Eutopia COST Action Grant No. CA17139.
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