Dense Disordered Jammed Packings of Hard Spherocylinders with a Low Aspect Ratio: A Characterization of Their Structure

This work numerically investigates dense disordered (maximally random) jammed packings of hard spherocylinders of cylinder length L and diameter D by focusing on L/D ∈ [0,2]. It is within this interval that one expects that the packing fraction of these dense disordered jammed packings ϕMRJ hsc atta...

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Veröffentlicht in:The journal of physical chemistry. B 2023-08, Vol.127 (30), p.6814-6824
Hauptverfasser: González, Hugo Imaz, Cinacchi, Giorgio
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Sprache:eng
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Zusammenfassung:This work numerically investigates dense disordered (maximally random) jammed packings of hard spherocylinders of cylinder length L and diameter D by focusing on L/D ∈ [0,2]. It is within this interval that one expects that the packing fraction of these dense disordered jammed packings ϕMRJ hsc attains a maximum. This work confirms the form of the graph ϕMRJ hsc versus L/D: here, comparably to certain previous investigations, it is found that the maximal ϕMRJ hsc = 0.721 ± 0.001 occurs at L/D = 0.45 ± 0.05. Furthermore, this work meticulously characterizes the structure of these dense disordered jammed packings via the special pair-correlation function of the interparticle distance scaled by the contact distance and the ensuing analysis of the statistics of the hard spherocylinders in contact: here, distinctly from all previous investigations, it is found that the dense disordered jammed packings of hard spherocylinders with 0.45 ≲ L/D ≤ 2 are isostatic.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.3c03195