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Interactions leading to disordered ground states and unusual low-temperature behavior

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Physical Review E 2009年第3期80卷 031105-031105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 Princeton Materials Institute Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08544 USA

We have shown that any pair potential function v(r) possessing a Fourier transform V(k) that is positive and has compact support at some finite wave number K yields classical disordered ground states for a broad density range [R. D. Batten, F. H. Stillinger, and S. Torquato, J. Appl. Phys. 104, 033504 (2008)]. By tuning a constraint parameter χ (defined in the text), the ground states can traverse varying degrees of local order from fully disordered to crystalline ground states. Here, we show that in two dimensions, the “k-space overlap potential,” where V(k) is proportional to the intersection area between two disks of diameter K whose centers are separated by k, yields anomalous low-temperature behavior, which we attribute to the topography of the underlying energy landscape. At T=0, for the range of densities considered, we show that there is continuous energy degeneracy among Bravais-lattice configurations. The shear elastic constant of ground-state Bravais-lattice configurations vanishes. In the harmonic regime, a significant fraction of the normal modes for both amorphous and Bravais-lattice ground states have vanishing frequencies, indicating the lack of an internal restoring force. Using molecular-dynamics simulations, we observe negative thermal-expansion behavior at low temperatures, where upon heating at constant pressure, the system goes through a density maximum. For all temperatures, isothermal compression reduces the local structure of the system unlike typical single-component systems.

关键词： Ground state

Multigoal-oriented error estimation and mesh adaptivity for fluid-structure interaction

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arXiv 2021年

作者： Ahuja, K. Endtmayer, B. Steinbach, M.C. Wick, Thomas Discipline of Computer Science and Engineering Indian Institute of Technology Indore India Leibniz Universität Hannover Institut für Angewandte Mathematik Welfengarten 1 Hannover30167 Germany Leibniz Universität Hannover Germany Université Paris-Saclay ENS Paris-Saclay LMT - Laboratoire de Mécanique et Technologie Gif-sur-Yvette91190 France Johannes Kepler University Linz Doctoral Program on Computational Mathematics Altenbergerstr. 69 LinzA-4040 Austria Austrian Academy of Sciences Johann Radon Institute for Computational and Applied Mathematics Altenbergerstr. 69 LinzA-4040 Austria

In this work, we consider multigoal-oriented error estimation for stationary fluid-structure interaction. The problem is formulated within a variational-monolithic setting using arbitrary Lagrangian-Eulerian coordinates. Employing the dual-weighted residual method for goal-oriented a posteriori error estimation, adjoint sensitivities are required. For multigoal-oriented error estimation, a combined functional is formulated such that several quantities of interest are controlled simultaneously. As localization technique for mesh refinement we employ a partition-of-unity. Our algorithmic developments are substantiated with several numerical tests such as an elastic lid-driven cavity with two goal functionals, an elastic bar in a chamber with two goal functionals, and the FSI-1 benchmark with three goal *** Codes 65N30, 65N50, 74F10 © 2021, CC BY-NC-ND.

关键词： Fluid structure interaction

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

Subdiffusive wave transport and weak localization transition in three-dimensional stealthy hyperuniform disordered systems

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Physical Review B 2022年第6期105卷 064204-064204页

作者： F. Sgrignuoli S. Torquato L. Dal Negro Department of Electrical and Computer Engineering & Photonics Center Boston University 8 Saint Mary's Street Boston Massachusetts 02215 USA Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08540 USA Division of Material Science and Engineering Boston University 15 Saint Mary's Street Brookline Massachusetts 02446 USA Department of Physics Boston University 590 Commonwealth Avenue Boston Massachusetts 02215 USA

The purpose of this work is to understand the fundamental connection between structural correlations and light localization in three-dimensional (3D) open scattering systems of finite size. We numerically investigate the transport of vector electromagnetic waves scattered by resonant electric dipoles spatially arranged in 3D space by stealthy hyperuniform disordered point patterns. Three-dimensional stealthy hyperuniform disordered systems are engineered with different structural correlation properties determined by their degree of stealthiness χ. Such fine control of exotic states of amorphous matter enables the systematic design of optical media that interpolate in a tunable fashion between uncorrelated random structures and crystalline materials. By solving the electromagnetic multiple scattering problem using Green's matrix spectral method, we establish a transport phase diagram that demonstrates a distinctive transition from a diffusive to a weak localization regime beyond a critical scattering density that depends on χ. The transition is characterized by studying the Thouless number and the spectral statistics of the scattering resonances. In particular, by tuning the χ parameter, we demonstrate large spectral gaps and suppressed subradiant proximity resonances, facilitating light localization. Moreover, consistently with previous studies, our results show a region of the transport phase diagram where the investigated scattering systems become transparent. Our work provides a systematic description of the transport and weak localization properties of light in stealthy hyperuniform structures and motivates the engineering of photonic systems with enhanced light-matter interactions for applications to both classical and quantum devices.

关键词： Anderson localization Light-matter interaction Mesoscopics Photonics Scattering theory Weak localization Metamaterials

Multigoal-oriented optimal control problems with nonlinear PDE constraints

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arXiv 2019年

作者： Endtmayer, B. Langer, U. Neitzel, I. Wick, T. Wollner, W. Doctoral Program on Computational Mathematics Johannes Kepler University Altenbergerstr. 69 LinzA-4040 Austria Johann Radon Institute for Computational and Applied Mathematics Austrian Academy of Sciences Altenbergerstr. 69 LinzA-4040 Austria Institut für Numerische Simulation Endenicher Allee 19b Bonn53115 Germany Institut für Angewandte Mathematik Leibniz Universität Hannover Welfengarten 1 Hannover30167 Germany Leibniz Universität Hannover Germany Technische Universität Darmstadt Fachbereich Mathematik Dolivostr. 15 Darmstadt64293 Germany

In this work, we consider an optimal control problem subject to a nonlinear PDE constraint and apply it to the regularized p-Laplace equation. To this end, a reduced unconstrained optimization problem in terms of the control variable is formulated. Based on the reduced approach, we then derive an a posteriori error representation and mesh adaptivity for multiple quantities of interest. All quantities are combined to one, and then the dual-weighted residual (DWR) method is applied to this combined functional. Furthermore, the estimator allows for balancing the discretization error and the nonlinear iteration error. These developments allow us to formulate an adaptive solution strategy, which is finally substantiated via several numerical examples. Copyright © 2019, The Authors. All rights reserved.

关键词： Optimal control systems

Visualizing structure and transitions in high-dimensional biological data (vol 54, pg 781, 2019)

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NATURE BIOTECHNOLOGY 2020年第1期38卷 108-108页

作者： Moon, Kevin R. van Dijk, David Wang, Zheng Gigante, Scott Burkhardt, Daniel B. Chen, William S. Yim, Kristina van den Elzen, Antonia Hirn, Matthew J. Coifman, Ronald R. Ivanova, Natalia B. Wolf, Guy Krishnaswamy, Smita Department of Mathematics and Statistics Utah State University Logan USA Cardiovascular Research Center section Cardiology Department of Internal Medicine Yale University New Haven USA Department of Computer Science Yale University New Haven USA School of Basic Medicine Qingdao University Qingdao China Yale Stem Cell Center Department of Genetics Yale University New Haven USA Computational Biology and Bioinformatics Program Yale University New Haven USA Department of Genetics Yale University New Haven USA Department of Computational Mathematics Science and Engineering Michigan State University East Lansing USA Department of Mathematics Michigan State University East Lansing USA Applied Mathematics Program Yale University New Haven USA Department of Genetics Center for Molecular Medicine University of Georgia Athens USA Department of Mathematics and Statistics Université de Montréal Montréal Canada Mila—Quebec Artificial Intelligence Institute Montréal Canada

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

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Benchmarking the Immersed Boundary Method for Viscoelastic Flows

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arXiv 2023年

作者： Gruninger, Cole Barrett, Aaron Fang, Fuhui Forest, M. Gregory Griffith, Boyce E. Department of Mathematics University North Carolina Chapel HillNC United States Department of Mathematics University of Utah Salt Lake CityUT 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

We present and analyze a series of benchmark tests regarding the application of the immersed boundary (IB) method to viscoelastic flows through and around non-trivial, stationary geometries. The IB method is widely used for the simulation of biological fluid dynamics and other modeling scenarios where a structure is immersed in a fluid. Although the IB method has been most commonly used to model systems with viscous incompressible fluids, it also can be applied to visoelastic fluids, and has enabled the study of a wide variety of dynamical problems including the settling of vesicles and the swimming of elastic filaments in fluids modeled by the Oldroyd-B constuitive equation. However, to date, relatively little work has explored the accuracy or convergence properties of the numerical scheme. Herein, we present benchmarking results for an IB solver applied to viscoelastic flows in and around non-trivial geometries using the idealized Oldroyd-B and more realistic, polymer-entanglement-based Rolie-Poly constitutive equations. We use two-dimensional numerical test cases along with results from rheology experiments to benchmark the IB method and compare it to more complex finite element and finite volume viscoelastic flow solvers. Additionally, we analyze different choices of regularized delta function and relative Lagrangian grid spacings which allow us to identify and recommend the key choices of these numerical parameters depending on the present flow regime. Copyright © 2023, The Authors. All rights reserved.

关键词： Benchmarking

Time-stepping approach for solving upper-bound problems: Application to two-dimensional Rayleigh-Bénard convection

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Physical Review E 2015年第4期92卷 043012-043012页

作者： Baole Wen Gregory P. Chini Rich R. Kerswell Charles R. Doering Program in Integrated Applied Mathematics University of New Hampshire Durham New Hampshire 03824 USA Center for Fluid Physics University of New Hampshire Durham New Hampshire 03824 USA The Institute for Computational Engineering and Sciences The University of Texas at Austin Austin Texas 78712 USA Department of Mechanical Engineering University of New Hampshire Durham New Hampshire 03824 USA School of Mathematics University of Bristol University Walk Bristol BS8 1TW United Kingdom Department of Physics University of Michigan Ann Arbor Michigan 48109-1040 USA Department of Mathematics University of Michigan Ann Arbor Michigan 48109-1043 USA Center for the Study of Complex Systems University of Michigan Ann Arbor Michigan 48109-1107 USA

An alternative computational procedure for numerically solving a class of variational problems arising from rigorous upper-bound analysis of forced-dissipative infinite-dimensional nonlinear dynamical systems, including the Navier-Stokes and Oberbeck-Boussinesq equations, is analyzed and applied to Rayleigh-Bénard convection. A proof that the only steady state to which this numerical algorithm can converge is the required global optimal of the relevant variational problem is given for three canonical flow configurations. In contrast with most other numerical schemes for computing the optimal bounds on transported quantities (e.g., heat or momentum) within the “background field” variational framework, which employ variants of Newton's method and hence require very accurate initial iterates, the new computational method is easy to implement and, crucially, does not require numerical continuation. The algorithm is used to determine the optimal background-method bound on the heat transport enhancement factor, i.e., the Nusselt number (Nu), as a function of the Rayleigh number (Ra), Prandtl number (Pr), and domain aspect ratio L in two-dimensional Rayleigh-Bénard convection between stress-free isothermal boundaries (Rayleigh's original 1916 model of convection). The result of the computation is significant because analyses, laboratory experiments, and numerical simulations have suggested a range of exponents α and β in the presumed Nu∼PrαRaβ scaling relation. The computations clearly show that for Ra≤1010 at fixed L=22,Nu≤0.106Pr0Ra5/12, which indicates that molecular transport cannot generally be neglected in the “ultimate” high-Ra regime.

关键词： RAYLEIGH-Benard convection RESEARCH BOUNDS (mathematics) CONVECTIVE flow (Fluid dynamics) NATURAL heat convection NUSSELT number

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

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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