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Dense packings of polyhedra: Platonic and Archimedean solids

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Physical Review E 2009年第4期80卷 041104-041104页

作者： S. Torquato Y. Jiao Department of Chemistry 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 08540 USA Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544 USA

Understanding the nature of dense particle packings is a subject of intense research in the physical, mathematical, and biological sciences. The preponderance of previous work has focused on spherical particles and very little is known about dense polyhedral packings. We formulate the problem of generating dense packings of nonoverlapping, nontiling polyhedra within an adaptive fundamental cell subject to periodic boundary conditions as an optimization problem, which we call the adaptive shrinking cell (ASC) scheme. This optimization problem is solved here (using a variety of multiparticle initial configurations) to find the dense packings of each of the Platonic solids in three-dimensional Euclidean space R3, except for the cube, which is the only Platonic solid that tiles space. We find the densest known packings of tetrahedra, icosahedra, dodecahedra, and octahedra with densities 0.823…, 0.836…, 0.904…, and 0.947…, respectively. It is noteworthy that the densest tetrahedral packing possesses no long-range order. Unlike the densest tetrahedral packing, which must not be a Bravais lattice packing, the densest packings of the other nontiling Platonic solids that we obtain are their previously known optimal (Bravais) lattice packings. We also derive a simple upper bound on the maximal density of packings of congruent nonspherical particles and apply it to Platonic solids, Archimedean solids, superballs, and ellipsoids. Provided that what we term the “asphericity” (ratio of the circumradius to inradius) is sufficiently small, the upper bounds are relatively tight and thus close to the corresponding densities of the optimal lattice packings of the centrally symmetric Platonic and Archimedean solids. Our simulation results, rigorous upper bounds, and other theoretical arguments lead us to the conjecture that the densest packings of Platonic and Archimedean solids with central symmetry are given by their corresponding densest lattice packings. This can be regarded to be

关键词： Optimization

Connected coulomb columns: Analysis and numerics

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arXiv 2020年

作者： Dondl, P. Novaga, M. Wojtowytsch, S. Wolff-Vorbeck, S. Abteilung für Angewandte Mathematik Albert-Ludwigs-Universität Freiburg Hermann-Herder-Str. 10 Freiburg i. Br.79104 Germany Dipartimento di Matematica Università di Pisa Largo Bruno Pontecorvo 5 Pisa56127 Italy Program in Applied and Computational Mathematics Princeton University 205 Fine Hall - Washington Road PrincetonNJ08544 United States

We consider a version of Gamow’s liquid drop model with a short range attractive perimeter-penalizing potential and a long-range Coulomb interaction of a uniformly charged mass in R3. Here we constrain ourselves to minimizing among the class of shapes that are columnar, i.e., constant in one spatial direction. Using the standard perimeter in the energy would lead to non-existence for any prescribed cross-sectional area due to the infinite mass in the constant spatial direction. In order to heal this defect we use a connected perimeter instead. We prove existence of minimizers for this connected isoperimetric problem with long-range interaction and study the shapes of minimizers in the small and large cross section regimes. For an intermediate regime we use an Ohta-Kawasaki phase field model with connectedness constraint to study the shapes of minimizers *** Codes 5308, 28A75, 65N99 Copyright © 2020, The Authors. All rights reserved.

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Realizable Hyperuniform and Nonhyperuniform Particle Configurations with Targeted Spectral Functions via Effective Pair Interactions

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arXiv 2020年

作者： Zhang, Ge Torquato, Salvatore Department of Physics and Astronomy University of Pennsylvania PhiladelphiaPA19104 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

The capacity to identify realizable many-body configurations associated with targeted functional forms for the pair correlation function g2(r) or its corresponding structure factor S(k) is of great fundamental and practical importance. While there are obvious necessary conditions that a prescribed structure factor at number density ρ must satisfy to be configurationally realizable, sufficient conditions are generally not known due to the infinite degeneracy of configurations with different higher-order correlation functions. A major aim of this paper is to expand our theoretical knowledge of the class of pair correlation functions or structure factors that are realizable by classical disordered ensembles of particle configurations, including exotic "hyperuniform" varieties. We first introduce a theoretical formalism that provides a means to draw classical particle configurations from canonical ensembles with certain pairwise-additive potentials that could correspond to targeted analytical functional forms for the structure factor. This formulation enables us to devise an improved algorithm to construct systematically canonical-ensemble particle configurations with such targeted pair statistics, whenever realizable. As a proof-of-concept, we test the algorithm by targeting several different structure factors across dimensions that are known to be realizable and one hyperuniform target that is known to be nontrivially unrealizable. Our algorithm succeeds for all realizable targets and appropriately fails for the unrealizable target, demonstrating the accuracy and power of the method to numerically investigate the realizability problem. Subsequently, we also target several families of structure-factor functions that meet the known necessary realizability conditions but were heretofore not known to be realizable by disordered hyperuniform point configurations, including d-dimensional Gaussian structure factors, d-dimensional generalizations of the 2D one-component plasm

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Erratum to “On the dynamics of cranes, or spherical pendula with moving supports” [Int. J. Non-Linear Mech. 37 (2002) 1211]

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International Journal of Non-Linear Mechanics 2003年第2期38卷 285-285页

作者： R.M Ghigliazza P Holmes Department of Mechanical and Aerospace Engineering Princeton University Princeton NJ 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA

Local order metrics for many-particle systems across length scales

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arXiv 2024年

作者： Maher, Charles Emmett Torquato, Salvatore Department of Chemistry Princeton University New Jersey08544 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in d-dimensional Euclidean space Rd across length scales is an outstanding challenge in physics, chemistry, and materials science. Since an infinite set of n-particle correlation functions is required to fully characterize a system, one must settle for a reduced set of structural information, in practice. We initiate a program to use the local number variance σN2 (R) associated with a spherical sampling window of radius R (which encodes pair correlations) and an integral measure derived from it ΣN(Ri, Rj) that depends on two specified radial distances Ri and Rj. Across the first three space dimensions (d = 1, 2, 3), we find these metrics can sensitively describe and categorize the degree of order/disorder of 41 different models of antihyperuniform, nonhyperuniform, disordered hyperuniform, and ordered hyperuniform many-particle systems at a specified length scale R. Using our local variance metrics, we demonstrate the importance of assessing order/disorder with respect to a specific value of R. These local order metrics could also aid in the inverse design of structures with prescribed length-scale-specific degrees of order/disorder that yield desired physical properties. In future work, it would be fruitful to explore the use of higher-order moments of the number of points within a spherical window of radius R [S. Torquato et al., Phys. Rev. X, 11, 021028 (2021)] to devise even more sensitive order metrics. © 2024, CC BY.

关键词： Inverse problems

Ordered and disordered stealthy hyperuniform point patterns across spatial dimensions

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arXiv 2024年

作者： Morse, Peter K. Steinhardt, Paul J. Torquato, Salvatore Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute of Materials Princeton University PrincetonNJ08544 United States Princeton Center for Theoretical Science Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

In previous work [Phys. Rev. X 5, 021020 (2015)], it was shown that stealthy hyperuniform systems can be regarded as hard spheres in Fourier-space in the sense that the the structure factor is exactly zero in a spherical region around the origin in analogy with the pair-correlation function of real-space hard spheres. In this work, we exploit this correspondence to confirm that the densest Fourier-space hard-sphere system is that of a Bravais lattice. This is in contrast to real-space hard-spheres, whose densest configuration is conjectured to be disordered. We also extend the virial series previously suggested for disordered stealthy hyperuniform systems to higher dimensions in order to predict spatial decorrelation as function of dimension. This prediction is then borne out by numerical simulations of disordered stealthy hyperuniform ground states in dimensions d = 2-8. © 2024, CC BY.

关键词： Ground state

Simulated Diffusion Spreadability for Characterizing the Structure and Transport Properties of Two-Phase Materials

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SSRN

SSRN 2023年

作者： Skolnick, Murray Torquato, Salvatore Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States School of Natural Sciences The Institute for Advanced Study PrincetonNJ08540 United States

Time-dependent diffusion processes between phases are ubiquitous in physical, chemical, and biological materials. Examples of such materials include composite materials, porous materials, cellular solids, polymer blends, colloids, gels, and biological materials. The recently developeddiffusion spreadability, S(t), provides a direct link between time-dependent interphase diffusive transport and the microstructure of two-phase materials across length scales [Torquato, S., Phys. Rev. E., 104 054102 (2021)];thus making S(t) a powerful dynamic means for classifying all statistically homogeneous microstructures, spanning from anti-hyperuniform to hyperuniform. It was shown that the small-, intermediate-, and long-time behaviors of S(t) are directly determined by the small-, intermediate-, and large-scale structural features of the material. Moreover, the spreadability can be applied as a physical-property based tool for microstructural characterization in the absence of or as supplement to scattering information. In this work, we develop a computationally efficient algorithm for ascertaining s(t) directly from digitized representations of material microstructures via random-walk techniques. Our algorithm computes the time-dependent local walker concentration field c(x, t), a quantity not previously examined in the context of the spreadability, enabling us to compute the entropy production rate s(t) of the associated diffusion process which is a quantity related to the rate of dissipation. We also derive exact analytical expressions for s(t), and find that hyperuniform materials have smaller dissipation than any nonhyperuniform materials. Lastly, we use our algorithm to compute, for the first time, the more general case of the spreadability in which the phase diffusion coefficients are distinct and provide a method for extracting the effective diffusion coefficient of the two-phase material from such data. We apply our algorithm to a variety of two- and three-dimensional s

关键词： Microstructure

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

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arXiv 2022年

作者： Chen, Yixiao Zhang, Linfeng Weinan, E. Car, Roberto Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Center for Machine Learning Research School of Mathematical Sciences Peking University Beijing100084 China Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States

We propose a quantum Monte Carlo approach to solve the many-body Schrödinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo, in a way that significantly alleviates the sign problem. In application to molecular systems, we obtain highly accurate results for configurations dominated by either dynamic or static electronic correlation. Copyright © 2022, The Authors. All rights reserved.

关键词： Monte Carlo methods

Corrigendum to “Revisiting a magneto-elastic strange attractor” [J. Sound Vib. 333 (6) (2014) 1767–1780]

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Journal of Sound and Vibration 2016年 367卷 256-256页

作者： Jee Ian Tam Philip Holmes Department of Mechanical and Aerospace Engineering Princeton University Princeton NJ 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA