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Modeling heterogeneous materials via two-point correlation functions. II. Algorithmic details and applications

Physical Review E 2008年第3期77卷 031135-031135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 Princeton Center for Theoretical Physics Princeton University Princeton New Jersey 08544 USA and School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08540 USA

In the first part of this series of two papers, we proposed a theoretical formalism that enables one to model and categorize heterogeneous materials (media) via two-point correlation functions S2 and introduced an efficient heterogeneous-medium (re)construction algorithm called the “lattice-point” algorithm. Here we discuss the algorithmic details of the lattice-point procedure and an algorithm modification using surface optimization to further speed up the (re)construction process. The importance of the error tolerance, which indicates to what accuracy the media are (re)constructed, is also emphasized and discussed. We apply the algorithm to generate three-dimensional digitized realizations of a Fontainebleau sandstone and a boron-carbide/aluminum composite from the two-dimensional tomographic images of their slices through the materials. To ascertain whether the information contained in S2 is sufficient to capture the salient structural features, we compute the two-point cluster functions of the media, which are superior signatures of the microstructure because they incorporate topological connectedness information. We also study the reconstruction of a binary laser-speckle pattern in two dimensions, in which the algorithm fails to reproduce the pattern accurately. We conclude that in general reconstructions using S2 only work well for heterogeneous materials with single-scale structures. However, two-point information via S2 is not sufficient to accurately model multiscale random media. Moreover, we construct realizations of hypothetical materials with desired structural characteristics obtained by manipulating their two-point correlation functions.

关键词： RECONSTRUCTING RANDOM-MEDIA TOPOLOGY OPTIMIZATION MICROSTRUCTURES COMPOSITES DESIGN TRANSPORT

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Simulation of Impurity Diffusion in a Strained Nanowire Using Off-Lattice KMC

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Communications in computational Physics 2007年第1期2卷 164-176页

作者： Weidong Guo Tim P.Schulze Weinan E Department of Mathematics University of TennesseeKnoxvilleTN 37996-1300USA Department of Mathematics and Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544-1000USA.

Kinetic Monte Carlo(KMC)is a stochastic model used to simulate crystal ***,most KMC models rely on a pre-defined lattice that neglects dislocations,lattice mismatch and strain *** this paper,we investigate the use of a 3D off-lattice KMC *** test this method by investigating impurity diffusion in a strained FCC *** faster than a molecular dynamics simulation,the most general implementation of off-lattice KMC is much slower than a lattice-based *** improved procedure is achieved for weakly strained systems by precomputing approximate saddle point locations based on unstrained lattice *** this way,one gives up some of the flexibility of the general method to restore some of the computational speed of lattice-based *** addition to providing an alternative approach to nano-materials simulation,this type of simulation will be useful for testing and calibrating methods that seek to parameterize the variation in the transition rates for lattice-based KMC using continuum modeling.

关键词： Off-lattice KMC nanowire strain rate impurity diffusion.

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Faithful recovery of vector valued functions from incomplete data recolorization and art restoration

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1st International Conference on Scale Space and Variational Methods in Computer Vision, SSVM 2007

作者： Fornasier, Massimo Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States

ISBN: (纸本)9783540728221

On March 11, 1944, the famous Eremitani Church in Padua (Italy) was destroyed in an Allied bombing along with the inestimable frescoes by Andrea Mantegna et al. contained in the Ovetari Chapel. In the last 60 years, several attempts have been made to restore the fresco fragments by traditional methods, but without much success. We have developed an efficient pattern recognition algorithm to map the original position and orientation of the fragments, based on comparisons with an old gray level image of the fresco prior to the damage. This innovative technique allowed for the partial reconstruction of the frescoes. Unfortunately, the surface covered by the fragments is only 77 m 2, while the original area was of several hundreds. This means that we can reconstruct only a fraction (less than 8%) of this inestimable artwork. In particular the original color of the blanks is not known. This begs the question of whether it is possible to estimate mathematically the original colors of the frescoes by making use of the potential information given by the available fragments and the gray level of the pictures taken before the damage. Can one estimate how faithful such restoration is? In this paper we retrace the development of the recovery of the frescoes as an inspiring and challenging real-life problem for the development of new mathematical methods. We introduce two models for the recovery of vector valued functions from incomplete data, with applications to the fresco recolorization problem. The models are based on the minimization of a functional which is formed by the discrepancy with respect to the data and additional regularization constraints. The latter refer to joint sparsity measures with respect to frame expansions for the first functional and functional total variation for the second. We establish the relations between these two models. As a byproduct we develop the basis of a theory of fidelity in color recovery, which is a crucial issue in art restoration and

关键词： Vectors

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Optimized Structures for Photonic Quasicrystals

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Physical Review Letters 2008年第7期101卷 073902-073902页

作者： Mikael C. Rechtsman Hyeong-Chai Jeong Paul M. Chaikin Salvatore Torquato Paul J. Steinhardt Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Physics Sejong University Gwangjin-gu Seoul 143-747 Korea Department of Physics and Center for Soft Condensed Matter Research New York University New York 10003 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics and PRISM Princeton New Jersey 08544 USA Princeton Center for Theoretical Physics Princeton New Jersey 08544 USA School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08544 USA

A photonic quasicrystal consists of two or more dielectric materials arranged in a quasiperiodic pattern with noncrystallographic symmetry that has a photonic band gap. We use a novel method to find the pattern with the widest TM-polarized gap for two-component materials. Patterns are obtained by computing a finite sum of density waves, assigning regions where the sum exceeds a threshold to a material with one dielectric constant, ϵ1, and all other regions to another, ϵ0. Compared to optimized crystals, optimized quasicrystals have larger gaps at low constrasts ϵ1/ϵ0 and have gaps that are much more isotropic for all contrasts. For high contrasts, optimized hexagonal crystals have the largest gaps.

关键词： Quasicrystals

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Uncertainity quantification for atomistic reaction models: An equation-free stochastic simulation algorithm example

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Multiscale Modeling and Simulation 2007年第4期6卷 1217-1233页

作者： Zou, Yu Keverekidis, Ioannis G. Citigroup 388 Greenwhich Street New York NY 10013 United States Department of Chemical Engineering and Program in Applied and COmputational Mathematics Princeton University Princeton NJ 08544 United States

We describe a computational framework linking uncertainty quantification (UQ) methods for continuum problems depending on random parameters with equation-free (EF) methods for performing continuum deterministic numerics by acting directly on atomistic/stochastic simulators. Our illustrative example is a heterogeneous catalytic reaction mechanism with an uncertain atomistic kineticparameter;the "inner" dynamic simulator of choice is a Gillespie stochastic simulation algorithm(SSA). We demonstrate UQ computations at the coarse-grained level, in a nonintrusive way, throughthe design of brief, appropriately initialized computational experiments with the SSA code. The system is thus observed at three levels: (a) a fine scale for each stochastic simulation at each value of the uncertain parameter;(b) an intermediate coarse-grained state for the expected behavior of the SSA at each value of the uncertain parameter;and (c) the desired fully coarse-grained level: distributions of the coarse-grained behavior over the range of uncertain parameter values The latter are computed in the form of generalized polynomial chaos (gPC) coefficients in terms of the random parameter. Coarse projective integration and coarse fixed point computation are employed to accelerate the computational evolution of these desired observables, to converge on random stable/ unstable steady states, and to perform parametric studies with respect to other (nonrandom) system parameters. © 2008 Society for Industrial and applied mathematics.

关键词： Stochastic systems

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Tilings of space and superhomogeneous point processes

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Physical Review E 2008年第3期77卷 031125-031125页

作者： A. Gabrielli M. Joyce S. Torquato SMC-INFM Dipartimento di Fisica Università La Sapienza P.le A. Moro 2 I-00185 Rome Italy ISC-CNR Via dei Taurini 19 I-00185 Rome Italy Laboratoire de Physique Nucléaire et de Hautes Energies UMR-7585 Université Pierre et Marie Curie Paris 6 75252 Paris Cedex 05 France Department of Chemistry Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Physics Princeton University Princeton New Jersey 08544 USA

We consider the construction of point processes from tilings, with equal-volume tiles, of d-dimensional Euclidean space Rd. We show that one can generate, with simple algorithms ascribing one or more points to each tile, point processes which are “superhomogeneous” (or “hyperuniform”)—i.e., for which the structure factor S(k) vanishes when the wave vector k tends to zero. The exponent γ characterizing the leading small-k behavior, S(k→0)∝kγ, depends in a simple manner on the nature of the correlation properties of the specific tiling and on the conservation of the mass moments of the tiles. Assigning one point to the center of mass of each tile gives the exponent γ=4 for any tiling in which the shapes and orientations of the tiles are short-range correlated. Smaller exponents in the range 4−d<γ<4 (and thus always superhomogeneous for d≤4) may be obtained in the case that the latter quantities have long-range correlations. Assigning more than one point to each tile in an appropriate way, we show that one can obtain arbitrarily higher exponents in both cases. We illustrate our results with explicit constructions using known deterministic tilings, as well as some simple stochastic tilings for which we can calculate S(k) exactly. Our results provide an explicit analytical construction of point processes with γ>4. Applications to condensed matter physics, and also to cosmology, are briefly discussed.

关键词： SIMULATIONS CAUSALITY SPECTRUM

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Heterogeneous Multiscale Methods: A Review

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Communications in computational Physics 2007年第3期2卷 367-450页

作者： Weinan E Bjorn Engquist Xiantao Li Weiqing Ren Eric Vanden-Eijnden Department of Mathematics and Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544USA Department of Mathematics The University of Texas at AustinAustinTX 78712USA Department of Mathematics Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Mathematics Courant Institute of Mathematical SciencesNew York UniversityNew YorkNY 10012USA.

This paper gives a systematic introduction to HMM,the heterogeneous multiscale methods,including the fundamental design principles behind the HMM philosophy and the main obstacles that have to be overcome when using HMM for a particular *** is illustrated by examples from several application areas,including complex fluids,micro-fluidics,solids,interface problems,stochastic problems,and statistically self-similar *** is given to the technical tools,such as the various constrained molecular dynamics,that have been developed,in order to apply HMM to these *** of mathematical results on the error analysis of HMM are *** review ends with a discussion on some of the problems that have to be solved in order to make HMM a more powerful tool.

关键词： Multi-scale modeling heterogeneous multi-scale method multi-physics models constrained micro-scale solver data estimation.

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Variational boundary conditions for molecular dynamics simulations of crystalline solids at finite temperature: Treatment of the thermal bath

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Physical Review B 2007年第10期76卷 104107-104107页

作者： Xiantao Li Weinan E Department of Mathematics and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

This paper presents a systematic approach for finding efficient boundary conditions for molecular dynamics simulations of crystalline solids. These boundary conditions effectively eliminate phonon reflection at the boundary and at the same time allow the thermal energy from the bath to be introduced to the system. Our starting point is the Mori-Zwanzig formalism [R. Zwanzig, J. Chem. Phys. 32, 1173 (1960); in Systems Far from Equilibrium, edited by L. Garrido (Interscience, New York, 1980); H. Mori, Prog. Theor. Phys. 33, 423 (1965)] for eliminating the thermal bath, but we take the crucial next step that goes beyond this formalism in order to obtain memory kernels that decay faster. An equivalent variational formulation allows us to find the optimal approximate boundary conditions, after specifying the spatial-temporal domain of dependence for the positions of the boundary atoms. Application to a one-dimensional chain, a two-dimensional Lennard-Jones system, and a three-dimensional model of α-iron with embedded atom potential is presented to demonstrate the effectiveness of this approach.

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Coarse-grained computations of demixing in dense gas-fluidized beds

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Physical Review E 2007年第5期75卷 051309-051309页

作者： Sung Joon Moon S. Sundaresan I. G. Kevrekidis []Department of Chemical Engineering & Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

We use an “equation-free,” coarse-grained computational approach to accelerate molecular dynamics-based computations of demixing (segregation) of dissimilar particles subject to an upward gas flow (gas-fluidized beds). We explore the coarse-grained dynamics of these phenomena in gently fluidized beds of solid mixtures of different densities, typically a slow process for which reasonable continuum models are currently unavailable.

关键词： DISCRETE PARTICLE SIMULATION EQUATION-FREE MIXTURES DYNAMICS SYSTEMS POWDERS MODEL

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Affine Density in Wavelet Analysis /

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2007年

作者： Kutyniok Gitta.

来源：内蒙古大学图书馆图书评论

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