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Robust algorithm to generate a diverse class of dense disordered and ordered sphere packings via linear programming

Physical Review E 2010年第6期82卷 061302-061302页

作者： S. Torquato Y. Jiao Department of Chemistry Department of Physics Princeton Center for Theoretical Science Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544 USA

We have formulated the problem of generating dense packings of nonoverlapping, nontiling nonspherical particles within an adaptive fundamental cell subject to periodic boundary conditions as an optimization problem called the adaptive-shrinking cell (ASC) formulation [S. Torquato and Y. Jiao, Phys. Rev. E 80, 041104 (2009)]. Because the objective function and impenetrability constraints can be exactly linearized for sphere packings with a size distribution in d-dimensional Euclidean space Rd, it is most suitable and natural to solve the corresponding ASC optimization problem using sequential-linear-programming (SLP) techniques. We implement an SLP solution to produce robustly a wide spectrum of jammed sphere packings in Rd for d=2, 3, 4, 5, and 6 with a diversity of disorder and densities up to the respective maximal densities. A novel feature of this deterministic algorithm is that it can produce a broad range of inherent structures (locally maximally dense and mechanically stable packings), besides the usual disordered ones (such as the maximally random jammed state), with very small computational cost compared to that of the best known packing algorithms by tuning the radius of the influence sphere. For example, in three dimensions, we show that it can produce with high probability a variety of strictly jammed packings with a packing density anywhere in the wide range [0.6, 0.7408…], where π/18=0.7408… corresponds to the density of the densest packing. We also apply the algorithm to generate various disordered packings as well as the maximally dense packings for d=2, 4, 5, and 6. Our jammed sphere packings are characterized and compared to the corresponding packings generated by the well-known Lubachevsky-Stillinger (LS) molecular-dynamics packing algorithm. Compared to the LS procedure, our SLP protocol is able to ensure that the final packings are truly jammed, produces disordered jammed packings with anomalously low densities, and is appreciably more robust an

关键词： Packing

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Jammed hard-particle packings: From Kepler to Bernal and beyond

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Reviews of Modern Physics 2010年第3期82卷 2633-2633页

作者： S. Torquato F. H. Stillinger []Department of Chemistry Department of Physics Princeton Center for Theoretical Science Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA and School of Natural Sciences Institute of Advanced Study Princeton New Jersey 08540 USA

Understanding the characteristics of jammed particle packings provides basic insights into the structure and bulk properties of crystals, glasses, and granular media and into selected aspects of biological systems. This review describes the diversity of jammed configurations attainable by frictionless convex nonoverlapping (hard) particles in Euclidean spaces and for that purpose it stresses individual-packing geometric analysis. A fundamental feature of that diversity is the necessity to classify individual jammed configurations according to whether they are locally, collectively, or strictly jammed. Each of these categories contains a multitude of jammed configurations spanning a wide and (in the large system limit) continuous range of intensive properties, including packing fraction ϕ, mean contact number Z, and several scalar order metrics. Application of these analytical tools to spheres in three dimensions (an analog to the venerable Ising model) covers a myriad of jammed states, including maximally dense packings (as Kepler conjectured), low-density strictly jammed tunneled crystals, and a substantial family of amorphous packings. With respect to the last of these, the current approach displaces the historically prominent but ambiguous idea of “random close packing” with the precise concept of “maximally random jamming.” Both laboratory procedures and numerical simulation protocols can and, frequently, have been used for creation of ensembles of jammed states. But while the resulting distributions of intensive properties may individually approach narrow distributions in the large system limit, the distinguishing varieties of possible operational details in these procedures and protocols lead to substantial variability among the resulting distributions, some examples of which are presented here. This review also covers recent advances in understanding jammed packings of polydisperse sphere mixtures, as well as convex nonspherical particles, e.g., ellipsoids, “

关键词： Spheres Euclidean space laboratory procedure jammed state Kepler

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Densest local sphere-packing diversity: General concepts and application to two dimensions

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Physical Review E 2010年第4期81卷 041305-041305页

作者： Adam B. Hopkins Frank H. Stillinger Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA and School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08544 USA

The densest local packings of N identical nonoverlapping spheres within a radius Rmin(N) of a fixed central sphere of the same size are obtained using a nonlinear programming method operating in conjunction with a stochastic search of configuration space. The knowledge of Rmin(N) in d-dimensional Euclidean space Rd allows for the construction both of a realizability condition for pair-correlation functions of sphere packings and an upper bound on the maximal density of infinite sphere packings in Rd. In this paper, we focus on the two-dimensional circular disk problem. We find and present the putative densest packings and corresponding Rmin(N) for selected values of N up to N=348 and use this knowledge to construct such a realizability condition and an upper bound. We additionally analyze the properties and characteristics of the maximally dense packings, finding significant variability in their symmetries and contact networks, and that the vast majority differ substantially from the triangular lattice even for large N. Our work has implications for packaging problems, nucleation theory, and surface physics.

关键词： Spheres

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Geometrical ambiguity of pair statistics: Point configurations

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Physical Review E 2010年第1期81卷 011105-011105页

作者： Y. Jiao F. H. Stillinger S. Torquato Department of Chemistry Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA and Princeton Center for Theoretical Physics Princeton University Princeton New Jersey 08544 USA

Point configurations have been widely used as model systems in condensed-matter physics, materials science, and biology. Statistical descriptors, such as the n-body distribution function gn, are usually employed to characterize point configurations, among which the most extensively used is the pair distribution function g2. An intriguing inverse problem of practical importance that has been receiving considerable attention is the degree to which a point configuration can be reconstructed from the pair distribution function of a target configuration. Although it is known that the pair-distance information contained in g2 is, in general, insufficient to uniquely determine a point configuration, this concept does not seem to be widely appreciated and general claims of uniqueness of the reconstructions using pair information have been made based on numerical studies. In this paper, we present the idea of the distance space called the D space. The pair distances of a specific point configuration are then represented by a single point in the D space. We derive the conditions on the pair distances that can be associated with a point configuration, which are equivalent to the realizability conditions of the pair distribution function g2. Moreover, we derive the conditions on the pair distances that can be assembled into distinct configurations, i.e., with structural degeneracy. These conditions define a bounded region in the D space. By explicitly constructing a variety of degenerate point configurations using the D space, we show that pair information is indeed insufficient to uniquely determine the configuration in general. We also discuss several important problems in statistical physics based on the D space, including the reconstruction of atomic structures from experimentally obtained g2 and a recently proposed “decorrelation” principle. The degenerate configurations have relevance to open questions involving the famous traveling salesman problem.

关键词： Inverse problems

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Reformulation of the covering and quantizer problems as ground states of interacting particles

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Physical Review E 2010年第5期82卷 056109-056109页

作者： S. Torquato []Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA and Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

It is known that the sphere-packing problem and the number-variance problem (closely related to an optimization problem in number theory) can be posed as energy minimizations associated with an infinite number of point particles in d-dimensional Euclidean space Rd interacting via certain repulsive pair potentials. We reformulate the covering and quantizer problems as the determination of the ground states of interacting particles in Rd that generally involve single-body, two-body, three-body, and higher-body interactions. This is done by linking the covering and quantizer problems to certain optimization problems involving the “void” nearest-neighbor functions that arise in the theory of random media and statistical mechanics. These reformulations, which again exemplify the deep interplay between geometry and physics, allow one now to employ theoretical and numerical optimization techniques to analyze and solve these energy minimization problems. The covering and quantizer problems have relevance in numerous applications, including wireless communication network layouts, the search of high-dimensional data parameter spaces, stereotactic radiation therapy, data compression, digital communications, meshing of space for numerical analysis, and coding and cryptography, among other examples. In the first three space dimensions, the best known solutions of the sphere-packing and number-variance problems (or their “dual” solutions) are directly related to those of the covering and quantizer problems, but such relationships may or may not exist for d≥4, depending on the peculiarities of the dimensions involved. Our reformulation sheds light on the reasons for these similarities and differences. We also show that disordered saturated sphere packings provide relatively thin (economical) coverings and may yield thinner coverings than the best known lattice coverings in sufficiently large dimensions. In the case of the quantizer problem, we derive improved upper bounds on the q

关键词： Ground state

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Exact constructions of a family of dense periodic packings of tetrahedra

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Physical Review E 2010年第4期81卷 041310-041310页

作者： S. Torquato Y. Jiao Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08540 USA Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544 USA

The determination of the densest packings of regular tetrahedra (one of the five Platonic solids) is attracting great attention as evidenced by the rapid pace at which packing records are being broken and the fascinating packing structures that have emerged. Here we provide the most general analytical formulation to date to construct dense periodic packings of tetrahedra with four particles per fundamental cell. This analysis results in six-parameter family of dense tetrahedron packings that includes as special cases recently discovered “dimer” packings of tetrahedra, including the densest known packings with density ϕ=40004671=0.856347…. This study strongly suggests that the latter set of packings are the densest among all packings with a four-particle basis. Whether they are the densest packings of tetrahedra among all packings is an open question, but we offer remarks about this issue. Moreover, we describe a procedure that provides estimates of upper bounds on the maximal density of tetrahedron packings, which could aid in assessing the packing efficiency of candidate dense packings.

关键词： constructions family tetrahedra tetrahedrons family Dense Platonic solid

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An Informative Itinerary

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Science 2010年第5977期328卷 430页

作者： Iain D. Couzin The reviewer is at the Department of Ecology and Evolutionary Biology and the Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA.

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Phase behavior of colloidal superballs: Shape interpolation from spheres to cubes

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Physical Review E 2010年第6期81卷 061105-061105页

作者： Robert D. Batten Frank H. Stillinger Salvatore Torquato Department of Chemical Engineering Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08544 USA

The phase behavior of hard superballs is examined using molecular dynamics within a deformable periodic simulation box. A superball’s interior is defined by the inequality |x|2q+|y|2q+|z|2q≤1, which provides a versatile family of convex particles (q≥0.5) with cubelike and octahedronlike shapes as well as concave particles (q<0.5) with octahedronlike shapes. Here, we consider the convex case with a deformation parameter q between the sphere point (q=1) and the cube (q=∞). We find that the asphericity plays a significant role in the extent of cubatic ordering of both the liquid and crystal phases. Calculation of the first few virial coefficients shows that superballs that are visually similar to cubes can have low-density equations of state closer to spheres than to cubes. Dense liquids of superballs display cubatic orientational order that extends over several particle lengths only for large q. Along the ordered, high-density equation of state, superballs with 1

关键词： Spheres

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Dislocation climb strengthening in systems with immobile obstacles: Three-dimensional level-set simulation study

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Physical Review B 2010年第5期81卷 054104-054104页

作者： Zi Chen Kevin T. Chu David J. Srolovitz Jeffrey M. Rickman Mikko P. Haataja Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08540 USA Princeton Institute for the Science and Technology of Materials (PRISM) Princeton University Princeton New Jersey 08540 USA Vitamin D Inc. Menlo Park California 94025 USA Institute of High Performance Computing Singapore Singapore Department of Materials Science and Engineering Lehigh University Bethlehem Pennsylvania 18015 USA Department of Physics Lehigh University Bethlehem Pennsylvania 18015 USA Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08540 USA

We employ a parallel, three-dimensional level-set code to simulate the dynamics of isolated dislocation lines and loops in an obstacle-rich environment. This system serves as a convenient prototype of those in which extended, one-dimensional objects interact with obstacles and the out-of-plane motion of these objects is key to understanding their pinning-depinning behavior. In contrast to earlier models of dislocation motion, we incorporate long-ranged interactions among dislocation segments and obstacles to study the effect of climb on dislocation dynamics in the presence of misfitting penetrable obstacles/solutes, as embodied in an effective climb mobility. Our main observations are as follows. First, increasing climb mobility leads to more effective pinning by the obstacles, implying increased strengthening. Second, decreasing the range of interactions significantly reduces the effect of climb. The dependence of the critical stress on obstacle concentration and misfit strength is also explored and compared with existing models. In particular, our results are shown to be in reasonable agreement with the Friedel-Suzuki theory. Finally, the limitations inherent in the simplified model employed here, including the neglect of some lattice effects and the use of a coarse-grained climb mobility, are discussed.

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Ergodic directional switching in mobile insect groups

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Physical Review E 2010年第1期82卷 011926-011926页

作者： Carlos Escudero Christian A. Yates Jerome Buhl Iain D. Couzin Radek Erban Ioannis G. Kevrekidis Philip K. Maini ICMAT (CSIC-UAM-UC3M-UCM) Departamento de Matemáticas Facultad de Ciencias Universidad Autónoma de Madrid Ciudad Universitaria de Cantoblanco 28049 Madrid Spain Centre for Mathematical Biology Mathematical Institute University of Oxford 24-29 St. Giles’ Oxford OX1 3LB United Kingdom School of Biological Sciences and Centre for Mathematical Biology Heydon-Laurence Building A08 The University of Sydney Sydney New South Wales Australia Department of Ecology and Evolutionary Biology Princeton University Princeton New Jersey 08544 USA Oxford Centre for Collaborative Applied Mathematics Mathematical Institute University of Oxford 24-29 St. Giles’ Oxford OX1 3LB United Kingdom Department of Chemical Engineering Program in Applied and Computational Mathematics and Mathematics Princeton University Princeton New Jersey 08544 USA Department of Biochemistry Oxford Centre for Integrative Systems Biology University of Oxford South Parks Road Oxford OX1 3QU United Kingdom

We obtain a Fokker-Planck equation describing experimental data on the collective motion of locusts. The noise is of internal origin and due to the discrete character and finite number of constituents of the swarm. The stationary probability distribution shows a rich phenomenology including nonmonotonic behavior of several order and disorder transition indicators in noise intensity. This complex behavior arises naturally as a result of the randomness in the system. Its counterintuitive character challenges standard interpretations of noise induced transitions and calls for an extension of this theory in order to capture the behavior of certain classes of biologically motivated models. Our results suggest that the collective switches of the group’s direction of motion might be due to a random ergodic effect and, as such, they are inherent to group formation.

关键词： Fokker Planck equation

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