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.
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14 March 2021
Research Article|
March 09 2021
Phase behavior of hard cylinders Available to Purchase
Joyce T. Lopes
;
Joyce T. Lopes
a)
1
Universidade Estadual de Campinas, Faculdade de Engenharia Química, Departamento de Engenharia de Sistemas Químicos
, Campinas, Brazil
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Flavio Romano
;
Flavio Romano
b)
2
Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia Campus Scientifico, Edificio Alfa
, via Torino 155, 30170 Venezia Mestre, Italy
3
European Centre for Living Technology (ECLT) Ca’ Bottacin
, 3911 Dorsoduro Calle Crosera, 30123 Venice, Italy
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Eric Grelet
;
Eric Grelet
c)
4
Université de Bordeaux, CNRS, Centre de Recherche Paul-Pascal
, 115 Avenue Schweitzer, 33600 Pessac, France
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Luís F. M. Franco
;
Luís F. M. Franco
d)
1
Universidade Estadual de Campinas, Faculdade de Engenharia Química, Departamento de Engenharia de Sistemas Químicos
, Campinas, Brazil
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Achille Giacometti
Achille Giacometti
e)
2
Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia Campus Scientifico, Edificio Alfa
, via Torino 155, 30170 Venezia Mestre, Italy
3
European Centre for Living Technology (ECLT) Ca’ Bottacin
, 3911 Dorsoduro Calle Crosera, 30123 Venice, Italy
e)Author to whom correspondence should be addressed: [email protected]
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Joyce T. Lopes
1,a)
Flavio Romano
2,3,b)
Eric Grelet
4,c)
Luís F. M. Franco
1,d)
Achille Giacometti
2,3,e)
1
Universidade Estadual de Campinas, Faculdade de Engenharia Química, Departamento de Engenharia de Sistemas Químicos
, Campinas, Brazil
2
Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia Campus Scientifico, Edificio Alfa
, via Torino 155, 30170 Venezia Mestre, Italy
3
European Centre for Living Technology (ECLT) Ca’ Bottacin
, 3911 Dorsoduro Calle Crosera, 30123 Venice, Italy
4
Université de Bordeaux, CNRS, Centre de Recherche Paul-Pascal
, 115 Avenue Schweitzer, 33600 Pessac, France
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
Electronic mail: [email protected]
e)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 154, 104902 (2021)
Article history
Received:
December 17 2020
Accepted:
February 19 2021
Citation
Joyce T. Lopes, Flavio Romano, Eric Grelet, Luís F. M. Franco, Achille Giacometti; Phase behavior of hard cylinders. J. Chem. Phys. 14 March 2021; 154 (10): 104902. https://doi.org/10.1063/5.0040942
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