Nonequilibrium hard-disk packings with controlled orientational order
Journal Article
·
· Journal of Chemical Physics
- Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544 (United States)
- Department of Chemistry and Princeton Materials Institute, Princeton, New Jersey 08544 (United States)
This paper addresses one of the fundamental questions in the theory of hard-disk packings--how order within a system relates to packing density. The algorithm presented is a seed-based, growth protocol in which new disks are added sequentially to the surface of a growing cluster. The angular position of the new disk is chosen based on the minimization of an objective function designed to control order, as measured by the global bond-orientational order parameter {psi}{sub 6}, which varies between 0 and 1 (with 1 indicating perfect hexagonal close-packed order). Modifying the objective function allows the final packing fraction to be biased while maintaining tight control over {psi}{sub 6}. Inside of the range 0{<=}{psi}{sub 6}{<=}0.70, the targeted order parameter {psi}{sub 6} is achieved to within two decimal places of accuracy. Furthermore, it is found that random structures ({psi}{sub 6}{approx}0.01) can be generated with packing fractions in the range 0.40{<=}{eta}{<=}0.77. Interestingly, the algorithm can produce nonequilibrium hard-disk configurations that are considerably more disordered than those typical of the equilibrium fluid. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20217602
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 113; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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