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

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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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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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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Critical dynamics in multicomponent lipid membranes

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Physical Review E 2009年第2期80卷 020902(R)-020902(R)页

作者： Mikko Haataja Department of Mechanical and Aerospace Engineering Princeton Institute for the Science and Technology of Materials (PRISM) and Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08544 USA

The formation and dynamics of spatially extended compositional domains in multicomponent lipid membranes both in vivo and in vitro lie at the heart of many important biological and biophysical phenomena. While the thermodynamic basis for domain formation has been explored extensively in the past, the roles of membrane and exterior fluid hydrodynamics on domain formation kinetics have received less attention. A case in point is the impact of hydrodynamics on the dynamics of compositional heterogeneities in lipid membranes in the vicinity of a critical point. In this Rapid Communication it is argued that the asymptotic dynamic behavior of a lipid membrane system in the vicinity of a critical point is strongly influenced by hydrodynamic interactions. More specifically, a mode-coupling argument is developed which predicts a scaling behavior of lipid transport coefficients near the critical point for both symmetric and asymmetric bilayers immersed in a bulk fluid.

关键词： Hydrodynamics

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Multiscale modeling in rodent ventricular myocytes

Multiscale modeling in rodent ventricular myocytes

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作者： Lu, Shaoying Michailova, Anushka Saucerman, Jeffrey Cheng, Yuhui Yu, Zeyun Kaiser, Timothy Li, Wilfred Bank, Randolph Holst, Michael McCammon, J. Hayashi, Takeharu Hoshijima, Masahiko Arzberger, Peter McCulloch, Andrew Bioengineering Department University of Illinois United States Bioengineering Department UCSD United States Department of Biomedical Engineering University of Virginia United States Department of Mathematics UCSD United States UCSD United States College of Computer Science and Technology Jilin University China Department of Mathematics Center for Computational Mathematics and the Computational Science Mathematics and Engineering Doctoral Program at UCSD Department of Pharmacology UCSD United States Center for Research in Biological Systems UCSD United States Department of Bioengineering UCSD United States Department of Bioengineering PFBH 241 University of California San Diego 9500 Gilman Drive San Diego CA 92093-0412 United States

There is a growing body of experimental evidence suggesting that the Ca2+ signaling in ventricular myocytes is characterized by a high gradient near the cell membrane and a more uniform Ca2+ distribution in the cell interior [1]--[7]. An important reason for this phenomenon might be that in these cells the t-tubular system forms a network of extracellular space, extending deep into the cell interior. This allows the electrical signal, that propagates rapidly along the cell membrane, to reach the vicinity of the sarcoplasmic reticulum (SR), where intracellular Ca2+ required for myofilament activation is stored [1], [8]--[11]. Early studies of cardiac muscle showed that the t-tubules are found at intervals of about 2 lm along the longitudinal cell axis in close proximity to the Z-disks of the sarcomeres [12]. Subsequent studies have demonstrated that the t-tubular system has also longitudinal extensions [9]--[11], [13].

关键词： Cells

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Executive Summary of Dagstuhl Seminar on Structured Decompositions and Efficient Algorithms (08492)

Executive Summary of Dagstuhl Seminar on Structured Decompos...

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Structured Decompositions and Efficient Algorithms 2008

作者： Dahlke, Stephan Daubechies, Ingrid Elad, M. Kutyniok, Gitta Teschke, Gerd Philipps-Universität Marburg FB12 Mathematik und Informatik Hans-Meerwein Straße Lahnberge Marburg35032 Germany Princeton University Program in Applied and Computational Mathematics Fine Hall Washington Road PrincetonNJ08544-1000 United States Technion Computer Science Department Haifa Technion City32000 Israel Universität Osnabrück Institute of Mathematics Osnabrück49069 Germany Hochschule Neubrandenburg University of Applied Sciences Institute for Computational Mathematics in Science and Technology Brodaer Str. 2 Neubrandenburg17033 Germany

New emerging technologies such as high-precision sensors or new MRI machines drive us towards a challenging quest for new, more effective, and more daring mathematical models and algorithms. Therefore, in the last few years researchers have started to investigate different methods to efficiently represent or extract relevant information from complex, high dimensional and/or multimodal data. Efficiently in this context means a representation that is linked to the features or characteristics of interest, thereby typically providing a sparse expansion of such. Besides the construction of new and advanced ansatz systems the central question is how to design algorithms that are able to treat complex and high dimensional data and that efficiently perform a suitable approximation of the signal. One of the main challenges is to design new sparse approximation algorithms that would ideally combine, with an adjustable tradeoff, two properties: a provably good 'quality' of the resulting decomposition under mild assumptions on the analyzed sparse signal, and numerically efficient design. The topic is driven by applications as well as by theoretical questions. Therefore, the aim of this seminar was to bring together a good mixture of scientists with different backgrounds in order to discuss recent progress as well as new challenging perspectives. In particular, it was intended to strengthen the interaction of mathematicians and computer scientists. © 2009 Dagstuhl Seminar Proceedings. All Rights Reserved.

关键词： Clustering algorithms

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Dense sphere packings from optimized correlation functions

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Physical Review E 2009年第3期79卷 031123-031123页

作者： Adam B. Hopkins Frank H. Stillinger Salvatore Torquato Department of Chemistry 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

Elementary smooth functions (beyond contact) are employed to construct pair correlation functions that mimic jammed disordered sphere packings. Using the g2-invariant optimization method of Torquato and Stillinger [J. Phys. Chem. B 106, 8354 (2002)], parameters in these functions are optimized under necessary realizability conditions to maximize the packing fraction ϕ and average number of contacts per sphere Z. A pair correlation function that incorporates the salient features of a disordered packing and that is smooth beyond contact is shown to permit a ϕ of 0.6850: this value represents a 45% reduction in the difference between the maximum for congruent hard spheres in three dimensions, π/18≈0.7405 and 0.64, the approximate fraction associated with maximally random jammed packings in three dimensions. We show that, surprisingly, the continued addition of elementary functions consisting of smooth sinusoids decaying as r−4 permits packing fractions approaching π/18. A translational order metric is used to discriminate between degrees of order in the packings presented. We find that to achieve higher packing fractions, the degree of order must increase, which is consistent with the results of a previous study [Torquato et al., Phys. Rev. Lett. 84, 2064 (2000)].

关键词： Packing

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Anisotropic exchange interactions of spin-orbit-integrated states in Sr2IrO4

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Physical Review B 2009年第7期80卷 075112-075112页

作者： Hosub Jin Hogyun Jeong Taisuke Ozaki Jaejun Yu Department of Physics and Astronomy and Center for Strongly Correlated Materials Research Seoul National University Seoul 151-747 Korea Computational Science and Technology Interdisciplinary Program Seoul National University Seoul 151-747 Korea Research Center for Integrated Science Japan Advanced Institute of Science and Technology Nomi Ishikawa 923-1292 Japan Center for Theoretical Physics Seoul National University Seoul 151-747 Korea

We present a microscopic model for the anisotropic exchange interactions in Sr2IrO4. A direct construction of Wannier functions from first-principles calculations proves the jeff=1/2 character of the spin-orbit integrated states at the Fermi level. An effective jeff-spin Hamiltonian explains the observed weak ferromagnetism and anisotropy of antiferromagnetically ordered magnetic state, which arise naturally from the jeff=1/2 state with a rotation of IrO6 octahedra. It is suggested that Sr2IrO4 is a unique class of materials with effective exchange interactions in the spin-orbital Hilbert space.

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