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arXiv 2017年

作者： Ma, Zheng Torquato, Salvatore Department of Physics Princeton University PrincetonNJ08544 United States Department of Chemistry 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

Disordered many-particle hyperuniform systems are exotic amorphous states of matter that lie between crystals and liquids. Hyperuniform systems have attracted recent attention because they are endowed with novel transport and optical properties. Recently, the hyperuniformity concept has been generalized to characterize two-phase media, scalar fields and random vector fields. In this paper, we devise methods to explicitly construct hyperuniform scalar fields. Specifically, we analyze spatial patterns generated from Gaussian random fields, which have been used to model the microwave background radiation and heterogeneous materials, the Cahn-Hilliard equation for spinodal decomposition, and Swift-Hohenberg equations that have been used to model emergent pattern formation, including Rayleigh-Bénard convection. We show that the Gaussian random scalar fields can be constructed to be hyperuniform. We also numerically study the time evolution of spinodal decomposition patterns and demonstrate that they are hyperuniform in the scaling regime. Moreover, we find that labyrinth-like patterns generated by the Swift-Hohenberg equation are effectively hyperuniform. We show that thresholding (level-cutting) a hyperuniform Gaussian random field to produce a two-phase random medium tends to destroy the hyperuniformity of the progenitor scalar field. We then propose guidelines to achieve effectively hyperuniform two-phase media derived from thresholded non-Gaussian fields. Our investigation paves the way for new research directions to characterize the large-structure spatial patterns that arise in physics, chemistry, biology and ecology. Moreover, our theoretical results are expected to guide experimentalists to synthesize new classes of hyperuniform materials with novel physical properties via coarsening processes and using state-of-the-art techniques, such as stereolithography and 3D printing. Copyright © 2017, The Authors. All rights reserved.

关键词： Gaussian distribution

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Local Order Metrics for Two-Phase Media Across Length Scales

arXiv

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arXiv 2022年

作者： Torquato, Salvatore Skolnick, Murray Kim, Jaeuk Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Chemistry Princeton University PrincetonNJ08544 United States McKetta Department of Chemical Engineering University of Texas at Austin AustinTX78712 United States

The capacity to devise order metrics for microstructures of multiphase heterogeneous media is a highly challenging task, given the richness of the possible geometries and topologies of the phases that can arise. This investigation initiates a program to formulate order metrics to characterize the degree of order/disorder of the microstructures of two-phase media in d-dimensional Euclidean space Rd across length scales. In particular, we propose the use of the local volume-fraction variance σV2 (R) associated with a spherical window of radius R as an order metric. We determine σV2 (R) as a function of R for 22 different models across the first three space dimensions, including both hyperuniform and nonhyperuniform systems with varying degrees of short- and long-range order. We find that the local volume-fraction variance as well as asymptotic coefficients and integral measures derived from it provide reasonably robust and sensitive order metrics to categorize disordered and ordered two-phase media across all length scales. © 2022, CC BY-SA.

关键词： Volume fraction

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Precise Determination of Pair Interactions from Pair Statistics of Many-Body Systems In and Out of Equilibrium

arXiv

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arXiv 2022年

作者： Torquato, Salvatore Wang, Haina Department of Chemistry Department of Physics Princeton Institute of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States School of Natural Sciences Institute for Advanced Study 1 Einstein Drive PrincetonNJ08540 United States Department of Chemistry Princeton University PrincetonNJ08544 United States

The determination of the pair potential v(r) that accurately yields an equilibrium state at positive temperature T with a prescribed pair correlation function g2(r) or corresponding structure factor S(k) in d-dimensional Euclidean space Rd is an outstanding inverse statistical mechanics problem with far-reaching implications. Recently, Zhang and Torquato conjectured that any realizable g2(r) or S(k) corresponding to a translationally invariant nonequilibrium system can be attained by a classical equilibrium ensemble involving only (up to) effective pair interactions. Testing this conjecture for nonequilibrium systems as well as for nontrivial equilibrium states requires improved inverse methodologies. We have devised a novel optimization algorithm to find effective pair potentials that correspond to pair statistics of general translationally invariant disordered many-body equilibrium or nonequilibrium systems at positive temperatures. This methodology utilizes a parameterized family of pointwise basis functions for the potential function whose initial form is informed by small- and large-distance behaviors dictated by statistical-mechanical theory. Subsequently, a nonlinear optimization technique is utilized to minimize an objective function that incorporates both the target pair correlation function g2(r) and structure factor S(k) so that the small- and large-distance correlations are very accurately captured. To illustrate the versatility and power of our methodology, we accurately determine the effective pair interactions of the following four diverse target systems: (1) Lennard-Jones system in the vicinity of its critical point;(2) liquid under the Dzugutov potential;(3) nonequilibrium random sequential addition packing;and (4) and a nonequilibrium hyperuniform "cloaked" uniformly randomized lattice (URL). We found that the optimized pair potentials generate corresponding pair statistics that accurately match their corresponding targets with total L2-norm errors

关键词： Statistics

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Characterizing the hyperuniformity of ordered and disordered two-phase media

arXiv

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arXiv 2020年

作者： Kim, Jaeuk Torquato, Salvatore Department of Physics Princeton University PrincetonNJ08544 United States Department of Chemistry 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 hyperuniformity concept provides a unified means to classify all perfect crystals, perfect quasicrystals, and exotic amorphous states of matter according to their capacity to suppress large-scale density fluctuations. While the classification of hyperuniform point configurations has received considerable attention, much less is known about the classification of hyperuniform heterogeneous two-phase media, which include composites, porous media, foams, cellular solids, colloidal suspensions and polymer blends. The purpose of this article is to begin such a program for certain two-dimensional models of hyperuniform two-phase media by ascertaining their local volume-fraction variances σV2 (R) and the associated hyperuniformity order metrics BV . This is a highly challenging task because the geometries and topologies of the phases are generally much richer and more complex than point-configuration arrangements and one must ascertain a broadly applicable length scale to make key quantities dimensionless. Therefore, we purposely restrict ourselves to a certain class of two-dimensional periodic cellular networks as well as periodic and disordered/irregular packings, some of which maximize their effective transport and elastic properties. Among the cellular networks considered, the honeycomb networks have the minimal value of the hyperuniformity order metrics BV across all volume fractions. On the other hand, among all packings considered, the triangular-lattice packings have the smallest values of BV for the possible range of volume fractions. Among all structures studied here, the triangular-lattice packing has the minimal order metric for almost all volume fractions. Our study provides a theoretical foundation for the establishment of hyperuniformity order metrics for general two-phase media and a basis to discover new hyperuniform two-phase systems by inverse design procedures. Copyright © 2020, The Authors. All rights reserved.

关键词： Wireless networks

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Designing disordered hyperuniform two-phase materials with novel physical properties

arXiv

引用

arXiv 2017年

作者： Chen, D. Torquato, S. 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

Heterogeneous materials consisting of different phases are ideally suited to achieve a broad spectrum of desirable bulk physical properties by combining the best features of the constituents through the strategic spatial arrangement of the different phases. Disordered hyperuniform heterogeneous materials are new, exotic amorphous matter that behave like crystals in the manner in which they suppress volume-fraction fluctuations at large length scales, and yet are isotropic with no Bragg peaks. In this paper, we formulate for the first time a Fourier-space numerical construction procedure to design at will a wide class of disordered hyperuniform two-phase materials with prescribed spectral densities, which enables one to tune the degree and length scales at which this suppression occurs. We demonstrate that the anomalous suppression of volume-fraction fluctuations in such two-phase materials endow them with novel and often optimal transport and electromagnetic properties. Specifically, we construct a family of phase-inversion-symmetric materials with variable topological connectedness properties that remarkably achieves a well-known explicit formula for the effective electrical (thermal) conductivity. Moreover, we design disordered stealthy hyperuniform dispersion that possesses nearly optimal effective conductivity while being statistically isotropic. Interestingly, all of our designed materials are transparent to electromagnetic radiation for certain wavelengths, which is a common attribute of all hyperuniform materials. Our constructed materials can be readily realized by 3D printing and lithographic technologies. We expect that our designs will be potentially useful for energy-saving materials, batteries and aerospace applications. Copyright © 2017, The Authors. All rights reserved.

关键词： Volume fraction

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Methodology to construct large realizations of perfectly hyperuniform disordered packings

arXiv

引用

arXiv 2019年

Disordered hyperuniform packings (or dispersions) are unusual amorphous two-phase materials that are endowed with exotic physical properties. Such hyperuniform systems are characterized by an anomalous suppression of volume-fraction fluctuations at infinitely long-wavelengths, compared to ordinary disordered materials. While there has been growing interest in such singular states of amorphous matter, a major obstacle has been an inability to produce large samples that are perfectly hyperuniform due to practical limitations of conventional numerical and experimental methods. To overcome these limitations, we introduce a general theoretical methodology to construct perfectly hyperuniform packings in d-dimensional Euclidean space Rd. Specifically, beginning with an initial general tessellation of space by disjoint cells that meets a "bounded-cell" condition, hard particles are placed inside each cell such that the local-cell particle packing fractions are identical to the global packing fraction. We prove that the constructed packings with a polydispersity in size in Rd are perfectly hyperuniform in the infinite-sample-size limit and the hyperuniformity of such packings is independent of particle shapes, positions, and numbers per cell. We use this theoretical formulation to devise an efficient and tunable algorithm to generate extremely large realizations of such packings. We employ two distinct initial tessellations: Voronoi as well as sphere tessellations. Beginning with Voronoi tessellations, we show that our algorithm can remarkably convert extremely large nonhyperuniform packings into hyperuniform ones in R2 and R3. Implementing our theoretical methodology on sphere tessellations, we establish the hyperuniformity of the classical Hashin-Shtrikman multiscale coated-spheres structures, which are known to be two-phase media microstructures that possess optimal effective transport and elastic properties. A consequence of our work is a rigorous demonstration that pack

关键词： Cells

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Hyperuniformity scaling of maximally random jammed packings of two-dimensional binary disks

arXiv

引用

arXiv 2024年

作者： Maher, Charles Emmett Torquato, Salvatore 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

Jammed (mechanically rigid) polydisperse circular-disk packings in two dimensions (2D) are popular models for structural glass formers. Maximally random jammed (MRJ) states, which are the most disordered packings subject to strict jamming, have been shown to be hyperuniform. The characterization of the hyperuniformity of MRJ circular-disk packings has covered only a very small part of the possible parameter space for the disk-size distributions. Hyperuniform heterogeneous media are those that anomalously suppress large-scale volume-fraction fluctuations compared to those in typical disordered systems, i.e., their spectral densities χV (k) tend to zero as the wavenumber k ≡ |k| tends to zero and are often described by the power-law χV (k) ∼ kα as k → 0 where α is the so-called hyperuniformity scaling exponent. In this work, we generate and characterize the structure of strictly jammed binary circular-disk packings with a size ratio β = DL/DS, where DL and DS are the large and small disk diameters, respectively, and molar ratio of the two disk sizes is 1:1. In particular, by characterizing the rattler fraction φR, the fraction of configurations in an ensemble with fixed β that are isostatic, and the n-fold orientational order metrics n of ensembles of packings with a wide range of size ratios β, we show that size ratios 1.2 β 2.0 produce maximally random jammed (MRJ)-like states, which we show are the most disordered strictly jammed packings according to several criteria. Using the large-R scaling of the volume fraction variance σ2 V (R) associated with a spherical sampling window of radius R, we extract the hyperuniformity scaling exponent α from these packings, and find the function α (β) is maximized at β = 1.4 (with α = 0.450±0.002) within the range 1.2 ≤ β ≤ 2.0. Just outside of this range of β values, α (β) begins to decrease more quickly, and far outside of this range the packings are nonhyperuniform, i.e., α = 0. Moreover, we compute the spectral density χV (k

关键词： Disks (structural components)

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Nearest-neighbor functions for disordered stealthy hyperuniform many-particle systems

arXiv

引用

arXiv 2020年

作者： Middlemas, Timothy M. Torquato, Salvatore 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

Disordered stealthy many-particle systems in d-dimensional Euclidean space Rd are exotic amorphous states of matter that suppress any single scattering events for a finite range of wavenumbers around the origin in reciprocal space. They are currently the subject of intense fundamental and practical interest. We derive analytical formulas for the nearest-neighbor functions of disordered stealthy many-particle systems. First, we analyze asymptotic small-r approximations and expansions of the nearest-neighbor functions based on the pseudo-hard-sphere ansatz. We then consider the problem of determining how many of the standard n-point correlation functions are needed to determine the nearest neighbor functions, and find that a finite number suffice. Via theoretical and computational methods, we are able to compare the large-r behavior of these functions for disordered stealthy systems to those belonging to crystalline lattices. Such ordered and disordered stealthy systems have bounded hole sizes, and thus compact support for their nearest-neighbor functions. However, we find that the approach to the critical-hole size can be quantitatively different, emphasizing the importance of hole statistics in distinguishing ordered and disordered stealthy configurations. We argue that the probability of finding a hole close to the critical-hole size should decrease as a power law with an exponent only dependent on the space dimension d for ordered systems, but that this probability decays asymptotically faster for disordered systems, with either an increase in the exponent of the power law or a crossover into a decay faster than any power law. This implies that holes close to the critical-hole size are rarer in disordered systems. The rarity of observing large holes in disordered systems creates substantial numerical difficulties in sampling the nearest neighbor distributions near the critical-hole size. This motivates both the need for new computational methods for efficient samp

关键词： computational methods

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Alignment of density maps in Wasserstein distance

引用

Biological imaging 2024年 4卷 e5页

作者： Amit Singer Ruiyi Yang Department of Mathematics Princeton University Princeton NJ USA. Program in Applied and Computational Mathematics Princeton University Princeton NJ USA.

In this article, we propose an algorithm for aligning three-dimensional objects when represented as density maps, motivated by applications in cryogenic electron microscopy. The algorithm is based on minimizing the 1-Wasserstein distance between the density maps after a rigid transformation. The induced loss function enjoys a more benign landscape than its Euclidean counterpart and Bayesian optimization is employed for computation. Numerical experiments show improved accuracy and efficiency over existing algorithms on the alignment of real protein molecules. In the context of aligning heterogeneous pairs, we illustrate a potential need for new distance functions.

关键词： Bayesian optimization Wasserstein distance cryogenic electron microscopy heterogeneity analysis volume alignment

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A fluctuating boundary integral method for brownian suspensions

arXiv

引用

arXiv 2017年

作者： Bao, Yuanxun Rachh, Manas Keaveny, Eric E. Greengard, Leslie Donev, Aleksandar Courant Institute of Mathematical Sciences New York University 251 Mercer Street New YorkNY United States Applied Mathematics Program Yale University New HavenCT06511 United States Department of Mathematics Imperial College London LondonSW7 2AZ United Kingdom Center for Computational Biology Flatiron Institute New YorkNY United States

We present a fluctuating boundary integral method (FBIM) for overdamped Brownian Dynamics (BD) of two-dimensional periodic suspensions of rigid particles of complex shape immersed in a Stokes fluid. We develop a novel approach for generating Brownian displacements that arise in response to the thermal fluctuations in the fluid. Our approach relies on a first-kind boundary integral formulation of a mobility problem in which a random surface velocity is prescribed on the particle surface, with zero mean and covariance proportional to the Green’s function for Stokes flow (Stokeslet). This approach yields an algorithm that scales linearly in the number of particles for both deterministic and stochastic dynamics, handles particles of complex shape, achieves high order of accuracy, and can be generalized to three dimensions and other boundary conditions. We show that Brownian displacements generated by our method obey the discrete fluctuation-dissipation balance relation (DFDB). Based on a recently-developed Positively Split Ewald method [A. M. Fiore, F. Balboa Usabiaga, A. Donev and J. W. Swan, J. Chem. Phys., 146, 124116, 2017], near-field contributions to the Brownian displacements are efficiently approximated by iterative methods in real space, while far-field contributions are rapidly generated by fast Fourier-space methods based on fluctuating hydrodynamics. FBIM provides the key ingredient for time integration of the overdamped Langevin equations for Brownian suspensions of rigid particles. We demonstrate that FBIM obeys DFDB by performing equilibrium BD simulations of suspensions of starfish-shaped bodies using a random finite difference temporal integrator. Copyright © 2017, The Authors. All rights reserved.

关键词： Boundary integral equations

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