Phase behavior of hard cylinders

Autor(es)

Lopes, Joyce T. ^[1] ; Romano, Flavio ^{[2, 3]} ; Grelet, Eric ^[4] ; Franco, Luis F. M. ^[1] ; Giacometti, Achille ^{[2, 3]}

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Dept Engn Sistemas Quim, Fac Engn Quim, Campinas - Brazil

^[2] Univ Ca Foscari Venezia, Dipartimento Sci Mol & Nanosistemi, Campus Sci, Edificio Alfa, Via Torino 155, I-30170 Venice - Italy

^[3] European Ctr Living Technol ECLT Ca Bottacin, 3911 Dorsoduro Calle Crosera, I-30123 Venice - Italy

^[4] Univ Bordeaux, CNRS, Ctr Rech Paul Pascal, 115 Ave Schweitzer, F-33600 Pessac - France

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 154, n. 10 MAR 14 2021.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 18/02713-8 - Dinâmica molecular de fluidos confinados: propriedades de equilíbrio e de transporte
• Beneficiário: Luís Fernando Mercier Franco
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores