TY - JOUR

T1 - Kinetic frustration effects on dense two-dimensional packings of convex particles and their structural characteristics

AU - Torquato, Salvatore

AU - Maher, Charles Emmett

AU - Stillinger, Frank H.

N1 - Funding Information:
The authors are grateful to Duyu Chen, Murray Skolnick, and Steven Atkinson for assistance in implementing the ASC code and to Michael A. Klatt and Amy Secunda for fruitful discussions. This work was supported by the by the National Science Foundation (NSF) under Grant DMR-1714722.
Publisher Copyright:
© 2021 American Chemical Society.

PY - 2021/3/11

Y1 - 2021/3/11

N2 - The study of hard-particle packings is of fundamental importance in physics, chemistry, cell biology, and discrete geometry. Much of the previous work on hard-particle packings concerns their densest possible arrangements. By contrast, we examine kinetic effects inevitably present in both numerical and experimental packing protocols. Specifically, we determine how changing the compression/shear rate of a two-dimensional packing of noncircular particles causes it to deviate from its densest possible configuration, which is always periodic. The adaptive shrinking cell (ASC) optimization scheme maximizes the packing fraction of a hard-particle packing by first applying random translations and rotations to the particles and then isotropically compressing and shearing the simulation box repeatedly until a possibly jammed state is reached. We use a stochastic implementation of the ASC optimization scheme to mimic different effective time scales by varying the number of particle moves between compressions/shears. We generate dense, effectively jammed, monodisperse, two-dimensional packings of obtuse scalene triangle, rhombus, curved triangle, lens, and "ice cream cone"(a semicircle grafted onto an isosceles triangle) shaped particles, with a wide range of packing fractions and degrees of order. To quantify these kinetic effects, we introduce the kinetic frustration index K, which measures the deviation of a packing from its maximum possible packing fraction. To investigate how kinetics affect short- and long-range ordering in these packings, we compute their spectral densities χV(k) and characterize their contact networks. We find that kinetic effects are most significant when the particles have greater asphericity, less curvature, and less rotational symmetry. This work may be relevant to the design of laboratory packing protocols.

AB - The study of hard-particle packings is of fundamental importance in physics, chemistry, cell biology, and discrete geometry. Much of the previous work on hard-particle packings concerns their densest possible arrangements. By contrast, we examine kinetic effects inevitably present in both numerical and experimental packing protocols. Specifically, we determine how changing the compression/shear rate of a two-dimensional packing of noncircular particles causes it to deviate from its densest possible configuration, which is always periodic. The adaptive shrinking cell (ASC) optimization scheme maximizes the packing fraction of a hard-particle packing by first applying random translations and rotations to the particles and then isotropically compressing and shearing the simulation box repeatedly until a possibly jammed state is reached. We use a stochastic implementation of the ASC optimization scheme to mimic different effective time scales by varying the number of particle moves between compressions/shears. We generate dense, effectively jammed, monodisperse, two-dimensional packings of obtuse scalene triangle, rhombus, curved triangle, lens, and "ice cream cone"(a semicircle grafted onto an isosceles triangle) shaped particles, with a wide range of packing fractions and degrees of order. To quantify these kinetic effects, we introduce the kinetic frustration index K, which measures the deviation of a packing from its maximum possible packing fraction. To investigate how kinetics affect short- and long-range ordering in these packings, we compute their spectral densities χV(k) and characterize their contact networks. We find that kinetic effects are most significant when the particles have greater asphericity, less curvature, and less rotational symmetry. This work may be relevant to the design of laboratory packing protocols.

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U2 - 10.1021/acs.jpcb.1c00497

DO - 10.1021/acs.jpcb.1c00497

M3 - Article

C2 - 33650864

AN - SCOPUS:85102908294

VL - 125

SP - 2450

EP - 2464

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1089-5647

IS - 9

ER -