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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

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clotFoam: An Open-Source Framework to Simulate Blood Clot Formation Under Arterial Flow

arXiv

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arXiv 2023年

作者： Montgomery, David Municchi, Federico Leiderman, Karin Department of Applied Mathematics and Statistics Colorado School of Mines 1500 Illinois St GoldenCO80401 United States Department of Mechanical Engineering Colorado School of Mines 1500 Illinois St GoldenCO80401 United States Department of Mathematics University of North Carolina at Chapel Hill 216 Lenoir Dr Chapel HillNC27599 United States Computational Medicine Program University of North Carolina at Chapel Hill 216 Lenoir Dr Chapel HillNC27599 United States

Blood clotting involves the coupled processes of platelet aggregation and coagulation. Simulating clotting under flow in complex geometries is challenging due to multiple temporal and spatial scales and high computational cost. clotFoam is an open-source software developed in OpenFOAM that employs a continuum model of platelet advection, diffusion, and aggregation in a dynamic fluid environment and a simplified coagulation model with proteins that advect, diffuse, and react within the fluid and with wall-bound species through reactive boundary conditions. Our framework provides the foundation on which one can build more complex models and perform reliable simulations in almost any computational domain. © 2023, CC BY.

关键词： Coagulation

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An optimal algorithm for strict circular seriation

arXiv

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arXiv 2021年

作者： Armstrong, Santiago Guzmán, Cristóbal Long, Carlos A. Sing Institute for Mathematical and Computational Engineering Pontificia Universidad Católica de Chile Santiago Chile Anid - Millennium Science Initiative Program Millennium Nucleus Center for the Discovery of Structures in Complex Data Santiago Chile Department of Applied Mathematics University of Twente Netherlands Institute for Biological and Medical Engineering Pontificia Universidad Católica de Chile Santiago Chile

We study the problem of circular seriation, where we are given a matrix of pairwise dissimilarities between n objects, and the goal is to find a circular order of the objects in a manner that is consistent with their dissimilarity. This problem is a generalization of the classical linear seriation problem where the goal is to find a linear order, and for which optimal O(n2) algorithms are known. Our contributions can be summarized as follows. First, we introduce circular Robinson matrices as the natural class of dissimilarity matrices for the circular seriation problem. Second, for the case of strict circular Robinson dissimilarity matrices we provide an optimal O(n2) algorithm for the circular seriation problem. Finally, we propose a statistical model to analyze the well-posedness of the circular seriation problem for large n. In particular, we establish O(log(n)/n) rates on the distance between any circular ordering found by solving the circular seriation problem to the underlying order of the model, in the Kendall-tau *** Codes 68R01, 05C85, 05C50, 05C25, 65C20 Copyright © 2021, The Authors. All rights reserved.

关键词： Trees (mathematics)

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Correlations in interacting electron liquids: Many-body statistics and hyperuniformity

arXiv

引用

arXiv 2024年

作者： Wang, Haina Samajdar, Rhine Torquato, Salvatore Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Center for Theoretical Science Princeton University PrincetonNJ08544 United States Princeton Materials Institute Princeton University PrincetonNJ08540 United States Program in Applied and Computational Mathematics PrincetonNJ08544 United States

Disordered hyperuniform many-body systems are exotic states of matter with novel optical, transport, and mechanical properties. These systems are characterized by an anomalous suppression of large-scale density fluctuations compared to typical liquids, i.e., the structure factor obeys the scaling relation S(k) ∼ Bkα with B, α > 0 in the limit k → 0. Ground-state d-dimensional free fermionic gases, which are fundamental models for many metals and semiconductors, are key examples of quantum disordered hyperuniform states with important connections to random matrix theory. However, the effects of electron-electron interactions as well as the polarization of the electron liquid on hyperuniformity have not been explored thus far. In this work, we systematically address these questions by deriving the analytical small-k behaviors (and associatedly, α and B) of the total and spin-resolved structure factors of quasi-1D, 2D, and 3D electron liquids for varying polarizations and interaction parameters. We validate that these equilibrium disordered ground states are hyperuniform, as dictated by the fluctuation-compressibility relation. Interestingly, free fermions, partially polarized interacting fermions, and fully polarized interacting fermions are characterized by different values of the small-k scaling exponent α and coefficient B. In particular, partially polarized fermionic liquids exhibit a unique form of multihyperuniformity, in which the net configuration exhibits a stronger form of hyperuniformity (i.e., larger α) than each individual spin component. The detailed theoretical analysis of such small-k behaviors enables the construction of corresponding equilibrium classical systems under effective one- and two-body interactions that mimic the pair statistics of quantum electron liquids. Our work thus reveals that highly unusual hyperuniform and multihyperuniform states can be achieved in simple fermionic systems and paves the way for harnessing the unique hyperuniform

关键词： Density of liquids

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Quantifying Gerrymandering in North Carolina

arXiv

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arXiv 2018年

作者： Herschlag, Gregory Kang, Han Sung Luo, Justin Graves, Christy Vaughn Bangia, Sachet Ravier, Robert Mattingly, Jonathan C. Department of Mathematics Duke University DurhamNC27708 United States Department of Biomedical Engineering Duke University DurhamNC27708 United States Department of Computer Science Duke University DurhamNC27708 United States Department of Electrical and Computer Engineering Duke University DurhamNC27708 United States Department of Economics Duke University DurhamNC27708 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Department of Statistical Science Duke University DurhamNC27708 United States

Using an ensemble of redistricting plans, we evaluate whether a given political districting faithfully represents the geo-political landscape. Redistricting plans are sampled by a Monte Carlo algorithm from a probability distribution that adheres to realistic and non-partisan criteria. Using the sampled redistricting plans and historical voting data, we produce an ensemble of elections that reveal geo-political structure within the state. We showcase our methods on the two most recent districtings of NC for the U.S. House of Representatives, as well as a plan drawn by a bipartisan redistricting panel. We find the two state enacted plans are highly atypical outliers whereas the bipartisan plan accurately represents the ensemble both in partisan outcome and in the fine scale structure of district-level results. Copyright © 2018, The Authors. All rights reserved.

关键词： Probability distributions

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Hyperuniformity Classes of Quasiperiodic Tilings via Diffusion Spreadability

arXiv

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arXiv 2024年

作者： Hitin-Bialus, Adam Maher, Charles Emmett Steinhardt, Paul J. Torquato, Salvatore Department of Physics Princeton University PrincetonNJ08544 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Jefferson Physical Laboratory Harvard University CambridgeMA02138 United States Princeton Institute of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Hyperuniform point patterns can be classified by the hyperuniformity scaling exponent α > 0, that characterizes the power-law scaling behavior of the structure factor S(k) as a function of wavenumber k ≡ |k| in the vicinity of the origin, e.g., S(k) ∼ |k|α in cases where S(k) varies continuously with k as k → 0. In this paper, we show that the spreadability is an effective method for determining α for quasiperiodic systems where S(k) is discontinuous and consists of a dense set of Bragg peaks. It has been shown in [Torquato, Phys. Rev. E 104, 054102 (2021)] that, for media with finite α, the long-time behavior of the excess spreadability S(∞) − S(t) can be fit to a power law of the form ∼ t−(d−α)/2, where d is the space dimension, to accurately extract α for the continuous case. We first transform quasiperiodic and limit-periodic point patterns into two-phase media by mapping them onto packings of identical nonoverlapping disks, where space interior to the disks represents one phase and the space in exterior to them represents the second phase. We then compute the spectral density χ˜V (k) of the packings, and finally compute and fit the long-time behavior of their excess spreadabilities. Specifically, we show that the excess spreadability can be used to accurately extract α for the 1D limit-periodic period doubling chain (α = 1) and the 1D quasicrystalline Fibonacci chain (α = 3) to within 0.02% of the analytically known exact results. Moreover, we obtain a value of α = 5.97 ± 0.06 for the 2D Penrose tiling, which had not been computed previously, and present plausible theoretical arguments strongly suggesting that α is exactly equal to 6. We also show that, due to the self-similarity of the structures examined here, one can truncate the small-k region of the scattering information used to compute the spreadability and obtain an accurate value of α, with a small deviation from the untruncated case that decreases as the system size increases. This strongly suggests t

关键词： Spectral density

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Reduced modeling of porous media convection in a minimal flow unit at large Rayleigh number

arXiv

引用

arXiv 2018年

作者： Wen, Baole Chini, Gregory P. Department of Geological Sciences Jackson School of Geosciences University of Texas at Austin AustinTX78712 United States Institute of Computational Engineering and Sciences University of Texas at Austin AustinTX78712 United States Program in Integrated Applied Mathematics University of New Hampshire W113 Kingsbury Hall 33 Academic Way DurhamNH03824 United States Center for Fluid Physics University of New Hampshire DurhamNH03824 United States Department of Mechanical Engineering University of New Hampshire DurhamNH03824 United States

Direct numerical simulations (DNS) indicate that at large values of the Rayleigh number (Ra) convection in porous media self-organizes into narrowly-spaced columnar flows, with more complex spatiotemporal features being confined to boundary layers near the top and bottom walls. In this investigation of high-Ra porous media convection in a minimal flow unit, two reduced modeling strategies are proposed that exploit these specific flow characteristics. Both approaches utilize the idea of decomposition since the flow exhibits different dynamics in different regions of the domain: small-scale cellular motions generally are localized within the thermal and vorticity boundary layers near the upper and lower walls, while in the interior, the flow exhibits persistent large-scale structures and only a few low (horizontal) wavenumber Fourier modes are active. Accordingly, in the first strategy, the domain is decomposed into two near-wall regions and one interior region. Our results confirm that suppressing the interior high-wavenumber modes has negligible impact on the essential structural features and transport properties of the flow. In the second strategy, a hybrid reduced model is constructed by using Galerkin projection onto a fully a priori eigenbasis drawn from energy stability and upper bound theory, thereby extending the model reduction strategy developed by Chini et al. (Physica D, vol. 240, 2011, pp. 241-248) to large Ra. The results indicate that the near-wall upper-bound eigenmodes can economically represent the small-scale rolls within the exquisitely-thin thermal boundary layers. Relative to DNS, the hybrid algorithm enables over an order-of-magnitude increase in computational efficiency with only a modest loss of accuracy. Copyright © 2018, The Authors. All rights reserved.

关键词： Porous materials

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Composite B-Spline Regularized Delta Functions for the Immersed Boundary Method: Divergence-Free Interpolation and Gradient-Preserving Force Spreading

arXiv

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arXiv 2024年

作者： Gruninger, Cole Griffith, Boyce E. Department of Mathematics University North Carolina Chapel HillNC United States Department of Applied Physical Sciences University of North Carolina Chapel HillNC United States Department of Biomedical Engineering University of North Carolina Chapel HillNC United States Carolina Center for Interdisciplinary Applied Mathematics University of North Carolina Chapel HillNC United States Computational Medicine Program University of North Carolina School of Medicine Chapel HillNC United States McAllister Heart Institute University of North Carolina School of Medicine Chapel HillNC United States

This paper presents an approach to enhance volume conservation in the immersed boundary (IB) method by employing regularized delta functions derived from composite B-splines. These delta functions are constructed using tensor product kernels, similar to the conventional IB method. However, the kernels are B-splines whose polynomial degree varies according to the normal and tangential directions of each velocity component. The conventional IB method, while effective for fluid-structure interaction applications, has long been challenged by poor volume conservation, particularly evident in simulations of pressurized, closed membranes. We demonstrate that composite B-spline regularized delta functions significantly enhance volume conservation through two complementary properties: they provide continuously divergence-free velocity interpolants and maintain the gradient character of forces corresponding to mean pressure jumps across interfaces. By correctly representing these forces as discrete gradients, they eliminate a key source of spurious flows that typically plague immersed boundary computations. Our approach maintains the local nature of the classical IB method, avoiding the computational overhead associated with the non-local Divergence-Free Immersed Boundary (DFIB) method’s construction of an explicit velocity potential which requires additional Poisson solves for interpolation and force spreading operations. Through a series of numerical experiments, we show that sufficiently regular composite B-spline kernels can maintain initial volumes to within machine precision. We provide a detailed analysis of the relationship between kernel regularity and the accuracy of force spreading and velocity interpolation operations. Our findings indicate that composite B-splines of at least C1 regularity produce results comparable to the DFIB method in dynamic simulations, with errors in volume conservation primarily dominated by truncation error of the employed time-stepping s

关键词： Delta functions

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Oscillator models and collective motion

IEEE Control Systems Magazine

引用

IEEE Control Systems Magazine 2007年第4期27卷 89-105页

作者： Paley, Derek A. Leonard, Naomi Ehrich Sepulchre, Rodolphe Grünbaum, Daniel Parrish, Julia K. Princeton University Department of Mechanical and Aerospace Engineering Princeton NJ 08544 United States Department of Mechanical and Aerospace Engineering Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States Department Electrical Engineering and Computer Science University of Liège Liège Belgium School of Oceanography Department of Biology University of Washington Seattle WA United States Biology Department School of Aquatic and Fishery Sciences University of Washington Seattle WA United States

A description of the so called "particles with coupled oscillator dynamics" (PCOD) is presented which is used to model, analyze and synthesize collective motion. An oscillator model with spatial dynamics is presented to help describe how to design steering control laws while it is being used to study biological collectives. Lastly, both engineering and biological analysis were described.

关键词： Oscillators (mechanical)

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Local-order metric for condensed-phase environments

引用

Physical Review B 2018年第6期97卷 064105-064105页

作者： Fausto Martelli Hsin-Yu Ko Erdal C. Oğuz Roberto Car Department of Chemistry Princeton University Princeton New Jersey 08544 USA Institut für Theoretische Physik II Heinrich-Heine-Universität D-40225 Düsseldorf Germany Department of Physics 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

We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that neighborhood and the corresponding distribution in a suitable reference system. The LOM takes a value tending to zero for completely disordered environments and tending to one for environments that perfectly match the reference. The site-averaged LOM and its standard deviation define two scalar order parameters, S and δS, that characterize with excellent resolution crystals, liquids, and amorphous materials. We show with molecular dynamics simulations that S, δS, and the LOM provide very insightful information in the study of structural transformations, such as those occurring when ice spontaneously nucleates from supercooled water or when a supercooled water sample becomes amorphous upon progressive cooling.

关键词： Glass transition Nucleation Order parameters Phase transitions

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