Generating Ultradense Jammed Ellipse Packings Using Biased SWAP.

IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry B Pub Date : 2025-01-16 Epub Date: 2024-12-31 DOI:10.1021/acs.jpcb.4c06533
Robert S Hoy
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Abstract

Using a Lubachevsky-Stillinger-like growth algorithm combined with biased SWAP Monte Carlo and transient degrees of freedom, we generate ultradense disordered jammed ellipse packings. For all aspect ratios α, these packings exhibit significantly smaller intermediate-wavelength density fluctuations and greater local nematic order than their less-dense counterparts. The densest packings are disordered despite having packing fractions ϕJ(α) that are within less than 0.5% of that of the monodisperse-ellipse crystal [ϕxtal = π/(2√3) ≃ 0.9069] over the range 1.2 ≲ α ≲ 1.45 and coordination numbers ZJ(α) that are within less than 0.5% of isostaticity [Ziso = 6] over the range 1.2 ≲ α ≲ 2.6. Lower-α packings are strongly fractionated and consist of polycrystals of intermediate-size particles, with the largest and smallest particles isolated at the grain boundaries. Higher-α packings are also fractionated, but in a qualitatively different fashion; they are composed─of increasingly large locally nematic domains─reminiscent of liquid glasses.

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使用偏置SWAP产生超密集阻塞椭圆填料。
利用Lubachevsky-Stillinger-like增长算法结合偏置SWAP蒙特卡罗和瞬态自由度,我们生成了超密集无序堵塞椭圆填料。对于所有宽高比α,这些填料表现出明显较小的中间波长密度波动和更大的局部向列有序。最密集的填料是无序的,尽管其填料分数(j (α))在1.2≥α≤1.45范围内小于单色散椭圆晶体[xtal = π/(2√3)≃0.9069]的0.5%,配位数(ZJ(α))在1.2≥α≤2.6范围内小于等静力[Ziso = 6]的0.5%。低α填料是强分异的,由中等大小颗粒的多晶组成,最大和最小的颗粒在晶界处隔离。高α填料也被分馏,但在质量上不同;它们由越来越大的局部向列域组成,让人想起液态玻璃。
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来源期刊
CiteScore
5.80
自引率
9.10%
发文量
965
审稿时长
1.6 months
期刊介绍: An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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