Symmetry-specific orientational order parameters for complex structures

被引:1
作者
Logan, Jack A. [1 ,2 ]
Mushnoori, Srinivas [3 ]
Dutt, Meenakshi [3 ]
Tkachenko, Alexei, V [2 ]
机构
[1] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA
[2] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA
[3] Rutgers State Univ, Dept Chem & Biochem Engn, Piscataway, NJ 08854 USA
关键词
LANDAU THEORY; CRYSTALS; LIQUIDS; SYSTEM;
D O I
10.1063/5.0076915
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries. Two classes of tensor order parameters are associated with polyhedral nematic and bond orientational order. For the latter, a variation of classical bond order parameters (BOPs) is introduced, which takes advantage of the symmetry of constituent particles and/or expected crystalline phases. These symmetrized BOPs can be averaged over an entire system or assigned locally to an individual bond. By combining that with the bond percolation procedure, one is able to identify coherent domains within a self-assembled structure. As a demonstration of the proposed framework, we apply it to a simulated hybrid system that combines isotropic and patchy particles with octahedral symmetry. Not only does the methodology allow one to identify individual crystalline domains but also it detects coherent clusters of a peculiar compact amorphous structure that is not space-filling and lacks any long-range order.
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页数:10
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