Set Voronoi diagrams of 3D assemblies of aspherical particles

Abstract

Several approaches to quantitative local structure characterization for particulate assemblies, such as structural glasses or jammed packings, use the partition of space provided by the Voronoi diagram. The conventional construction for spherical mono-disperse particles, by which the Voronoi cell of a particle is that of its centre point, cannot be applied to configurations of aspherical or polydisperse particles. Here, we discuss the construction of a Set Voronoi diagram for configurations of aspherical particles in three-dimensional space. The Set Voronoi cell of a given particle is composed of all points in space that are closer to the surface (as opposed to the centre) of the given particle than to the surface of any other; this definition reduces to the conventional Voronoi diagram for the case of mono-disperse spheres. An algorithm for the computation of the Set Voronoi diagram for convex particles is described, as a special case of a Voronoi-based medial axis algorithm, based on a triangulation of the particles’ bounding surfaces. This algorithm is further improved by a pre-processing step based on morphological erosion, which improves the quality of the approximation and circumvents the problems associated with small degrees of particle–particle overlap that may be caused by experimental noise or soft potentials. As an application, preliminary data for the volume distribution of disordered packings of mono-disperse oblate ellipsoids, obtained from tomographic imaging, is computed.     

Statistical Analysis of Simulated Random Packings of Spheres

This paper describes two algorithms for the generation of random packings of spheres with arbitrary diameter distribution. The first algorithm is the force‐biased algorithm of Mościński and Bargieł. It produces isotropic packings of very high density. The second algorithm is the Jodrey‐Tory sedimentation algorithm, which simulates successive packing of a container with spheres following gravitation. It yields packings of a lower density and of weak anisotropy. The results obtained with these algorithms for the cases of log‐normal and two‐point sphere diameter distributions are analysed statistically, i. e. standard characteristics of spatial statistics such as porosity (or volume fraction), pair correlation function of the system of sphere centres and spherical contact distribution function of the set‐theoretical union of all spheres are determined. Furthermore, the mean coordination numbers are analysed. These results are compared for both algorithms and with data from the literature based on other numerical simulations or from experiments with real spheres.     

Experiments on random packings of ellipsoids

Recent simulations indicate that ellipsoids can pack randomly more densely than spheres and, remarkably, for axes ratios near 1.25:1:0.8 can approach the densest crystal packing (fcc) of spheres, with a packing fraction of 74%. We demonstrate that such dense packings are realizable. We introduce a novel way of determining packing density for a finite sample that minimizes surface effects. We have fabricated ellipsoids and show that, in a sphere, the radial packing fraction phi(r) can be obtained from V(h), the volume of added fluid to fill the sphere to height h. We also obtain phi(r) from a magnetic resonance imaging scan. The measurements of the overall density phi(avr), phi(r) and the core density phi(0) = 0.74 +/- 0.005 agree with simulations.     

Phase diagram and structural diversity of the densest binary sphere packings

The densest binary sphere packings have historically been very difficult to determine. The only rigorously known packings in the α-x plane of sphere radius ratio α and relative concentration x are at the Kepler limit α=1, where packings are monodisperse. Utilizing an implementation of the Torquato-Jiao sphere-packing algorithm [S. Torquato and Y. Jiao, Phys. Rev. E 82, 061302 (2010)], we present the most comprehensive determination to date of the phase diagram in (α,x) for the densest binary sphere packings. Unexpectedly, we find many distinct new densest packings.     

Disks vs. spheres: Contrasting properties of random packings

Collections of random packings of rigid disks and spheres have been generated by computer using a previously described concurrent algorithm. Particles begin as infinitesimal moving points, grow in size at a uniform rate, undergo energy-onconserving collisions, and eventually jam up. Periodic boundary conditions apply, and various numbers of particles have been considered (N2000 for disks,N8000 for spheres). The irregular disk packings thus formed are clearly polycrystalline with mean grain size dependent upon particle growth rate. By contrast, the sphere packings show a homogeneously amorphous texture substantially devoid of crystalline grains. This distinction strongly influences the respective results for packing pair correlation functions and for the distributions of particles by contact number. Rapidly grown disk packings display occasional vacancies within the crystalline grains; no comparable voids of such distinctive size have been found in the random sphere packings. Rattler particles free to move locally but imprisoned by jammed neighbors occur in both the disk and sphere packings.This paper is dedicated to Jerry Percus on the occasion of his 65th birthday.     

Statistical verification of crystallization in hard sphere packings under densification

The performance of various structure characteristics in the task of indicating structural peculiarities in packings of hard spheres is investigated. Various characteristics based on Voronoi polyhedra, spherical harmonics, and Delaunay simplices are considered together with the pair correlation function and the mean number of r-close triples. They are applied to a set of hard sphere packings of density φ from 0.62 to 0.72. It turns out that all used structure characteristics are able to indicate changes of order from non-crystalline to crystalline packings. However, not all of them are sensitive enough to indicate different stages of structure transformation under densification. The characteristics based on Delaunay simplices turn out to be the most sensitive for this purpose. For the models considered three principal structure classes are found: packings of densities lower than the known critical value 0.64 showing a non-crystalline behavior; packings with considerable crystalline regions for φ up to 0.66–0.67; rather complete crystals although with numerous defects for φ above 0.67.     

Numerical Simulation of Random Close Packing with Tetrahedra

The densest packing of tetrahedra is still an unsolved problem. Numerical simulations of random close packing of tetrahedra are carried out with a sphere assembly model and improved relaxation algorithm. The packing density and average contact number obtained for random close packing of regular tetrahedra is 0.6817 and 7.21 respectively, while the values of spheres are 0.6435 and 5.95. The simulation demonstrates that tetrahedra can be randomly packed denser than spheres. Random close packings of tetrahedra with a range of height are simulated as well. We find that the regular tetrahedron might be the optimal shape which gives the highest packing density of tetrahedra.     

Strain stiffening in random packings of entangled granular chains

Random packings of granular chains are presented as a model system to investigate the contribution of entanglements to strain stiffening. The chain packings are sheared in uniaxial compression experiments. For short chain lengths, these packings yield when the shear stress exceeds the scale of the confining pressure, similar to granular packings of unconnected particles. In contrast, packings of chains which are long enough to form loops exhibit strain stiffening, in which the effective stiffness of the material increases with strain, similar to many polymer materials. The latter packings can sustain stresses orders-of-magnitude greater than the confining pressure, and do not yield until the chain links break. X-ray tomography measurements reveal that the strain-stiffening packings contain system-spanning clusters of entangled chains.     

Dense packing in the monodisperse hard-sphere system: A numerical study

We report a numerical study of the close packing of monodisperse hard spheres. The close packings of hard spheres are produced by the Lubachesky-Stillinger (LS) compression algorithm and span the range from the disordered states to the ordered states. We provide quantitative evidence for the claim that the density and structural order of the arrested close packing can be determined by the compression rate, i.e., with slower rates producing denser and more ordered structures. Through deeply analyzing the structure of the resulting arrested close packings, a transition region has been identified in the plane of density and reciprocal compression rate, in between what have been historically thought of as amorphous and crystalline packings. We also find clear system size dependences in studying the structural properties of the packings from the disordered ones to the ordered ones. These detailed investigations, on the structure of the arrested close packings, may provide a link between the glassy states and the crystalline states in the hard spheres.     

Geometric properties of random disk packings

Random packings ofN2000 rigid disks in the plane, subject to periodic boundary conditions on a square primitive cell, have been generated by a concurrent construction which treats all disks on an equal footing, as opposed to previously investigated sequential constructions. The particles start with random positions and velocities, and as they move about they grow uniformly in size, from points to jammed disks. The collection of packings displays several striking geometric features. These include (for largeN) typically polycrystalline textures with irregular grain boundaries and linear shear fractures. The packings occasionally contain monovacancies and trapped but unjammed rattler disks. The latter appear to be confined to the grain boundaries. The linear shear fractures preserve bond orientational order, but disrupt translational order, within the crystalline grains. A new efficient event-driven simulation algorithm is employed to generate the histories of colliding and jamming disks. On a computer which can process one million floating-point instructions per second the algorithm processes more than one million pairwise collisions per hour.     

Microscopic mean-field theory of the jamming transition

Dense particle packings acquire rigidity through a nonequilibrium jamming transition commonly observed in materials from emulsions to sandpiles. We describe athermal packings and their observed geometric phase transitions by using equilibrium statistical mechanics and develop a fully microscopic, mean-field theory of the jamming transition for soft repulsive spherical particles. We derive analytically some of the scaling laws and exponents characterizing the transition and obtain new predictions for microscopic correlation functions of jammed states that are amenable to experimental verifications and whose accuracy we confirm by using computer simulations.     

A comparison of experimental and simulated propagators in porous media using confocal laser scanning microscopy, lattice Boltzmann hydrodynamic simulations and nuclear magnetic resonance

Confocal laser scanning microscopy has been used to obtain 3D optical image stacks of packings of glass ballotini in various fluorescent dye-containing fluids inside a 3D micromodel. The fluids' refractive index was matched to that of the glass ballotini so that clear images at an appreciable depth (approximately 400 microm) inside the packings were obtained. The lattice Boltzmann method was then used to produce 3D velocity fields through the 3D image stacks of the packed ballotini. These have been used in conjunction with a stochastic random-walk algorithm to produce simulated displacement propagators, which have been shown to be in qualitative agreement with experimental propagators, obtained using nuclear magnetic resonance, of water flowing through the exact same micromodel.     

On limit behavior of quasi-local mass for ellipsoids at spatial infinity

We discuss the spatial limit of the quasi-local mass for certain ellipsoids in an asymptotically flat static spherically symmetric spacetime. These ellipsoids are not nearly round but they are of interest as an admissible parametrized foliation defining the Arnowitt–Deser–Misner mass. The Hawking mass of this family of ellipsoids tends to-∞. In contrast, we show that the Hayward mass converges to a finite value. Moreover, a positive mass type theorem is established. The limit of the mass has a uniform positive lower bound no matter how oblate these ellipsoids are. This result could be extended for asymptotically Schwarzschild manifolds. And numerical simulation in the Schwarzschild spacetime illustrates that the Hayward mass is monotonically increasing near infinity.     

Unexpected density fluctuations in jammed disordered sphere packings

We computationally study jammed disordered hard-sphere packings as large as a million particles. We show that the packings are saturated and hyperuniform, i.e., that local density fluctuations grow only as a logarithmically augmented surface area rather than the volume of the window. The structure factor shows an unusual nonanalytic linear dependence near the origin, S(k) approximately |k|. In addition to exponentially damped oscillations seen in liquids, this implies a weak power-law tail in the total correlation function, h(r) approximately -r(-4), and a long-ranged direct correlation function c(r).     

Entropy of jammed matter

We investigate the nature of randomness in disordered packings of frictional spheres. We calculate the entropy of 3D packings through the force and volume ensemble of jammed matter, a mesoscopic ensemble and numerical simulations using volume fluctuation analysis and graph theoretical methods. Equations of state are obtained relating entropy, volume fraction and compactivity characterizing the different states of jammed matter. At the mesoscopic level the entropy vanishes at random close packing, while the microscopic states contribute to a finite entropy. The entropy of the jammed system reveals that the random loose packings are more disordered than random close packings, allowing for an unambiguous interpretation of both limits.     

Jamming III: Characterizing randomness via the entropy of jammed matter

The nature of randomness in disordered packings of frictional and frictionless spheres is investigated using theory and simulations of identical spherical grains. The entropy of the packings is defined through the force and volume ensemble of jammed matter and this is shown to be difficult to calculate analytically. A mesoscopic ensemble of isostatic states is then utilized in an effort to predict the entropy through the definition of a volume function that is dependent on the coordination number. Equations of state are obtained relating entropy, volume fraction and compactivity characterizing the different states of jammed matter, and elucidating the phase diagram for jammed granular matter. Analytical calculations are compared to numerical simulations using volume fluctuation analysis and graph theoretical methods, with reasonable agreement. The entropy of the jammed system reveals that random loose packings are more disordered than random close packings, allowing for an unambiguous interpretation of both limits. Ensemble calculations show that the entropy vanishes at random close packing (RCP), while numerical simulations show that a finite entropy remains in the microscopic states at RCP. The notion of a negative compactivity, which explores states with volume fractions below those achievable by existing simulation protocols, is also explored, expanding the equations of state. The mesoscopic theory reproduces the simulations results in shape well, though a difference in magnitude implies that the entire entropy of the packing may not be captured by the methods presented herein. We discuss possible extensions to the present mesoscopic approach describing packings from random loose packing (RLP) to RCP to the ordered branch of the equation of state in an effort to understand the entropy of jammed matter in the full range of densities from RLP to face-centered cubic (FCC) packing.     

Charge ordering induces a smectic phase in oblate ionic liquid crystals

We report a computer simulation study of an electroneutral mixture of oppositely charged oblate ellipsoids of revolution with aspect ratio A=1/3. In contrast with hard or soft repulsive ellipsoids, which are purely nematic, this system exhibits a smectic-A phase in which charges of equal sign are counterintuitively packed in layers perpendicular to the nematic director.     

Complex force network in marginally and deeply jammed solids

This paper studies the force network properties of marginally and deeply jammed packings of frictionless soft particlesfrom the perspective of complex network theory. We generate zero-temperature granular packings at different pressures by minimizing the inter-particle potential energy. The force networks are constructed as nodes representing particles and links representing normal forces between the particles. Deeply jammed solids show remarkably different behavior from marginally jammed solids in their degree distribution, strength distribution, degree correlation, and clustering coefficient. Bimodal and multi-modal distributions emerge when the system enters the deep jamming region. The results also show that small and large particles can show different correlation behavior in this simple system.     

Protocol dependence of mechanical properties in granular systems

We study the protocol dependence of the mechanical properties of granular media by means of computer simulations. We control a protocol of realizing disk packings in a systematic manner. In 2D, by keeping material properties of the constituents identical, we carry out compaction with various strain rates. The disk packings exhibit the strain rate dependence of the critical packing fraction above which the pressure becomes non-zero. The observed behavior contrasts with the well-studied jamming transitions for frictionless disk packings. We also observe that the elastic moduli of the disk packings depend on the strain rate logarithmically. Our results suggest that there exists a time-dependent state variable to describe macroscopic material properties of disk packings, which depend on its protocol.