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Modeling heterogeneous materials via two-point correlation functions: Basic principles

Physical Review E 2007年第3期76卷 031110-031110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

Heterogeneous materials abound in nature and man-made situations. Examples include porous media, biological materials, and composite materials. Diverse and interesting properties exhibited by these materials result from their complex microstructures, which also make it difficult to model the materials. Yeong and Torquato [Phys. Rev. E 57, 495 (1998)] introduced a stochastic optimization technique that enables one to generate realizations of heterogeneous materials from a prescribed set of correlation functions. In this first part of a series of two papers, we collect the known necessary conditions on the standard two-point correlation function S2(r) and formulate a conjecture. In particular, we argue that given a complete two-point correlation function space, S2(r) of any statistically homogeneous material can be expressed through a map on a selected set of bases of the function space. We provide examples of realizable two-point correlation functions and suggest a set of analytical basis functions. We also discuss an exact mathematical formulation of the (re)construction problem and prove that S2(r) cannot completely specify a two-phase heterogeneous material alone. Moreover, we devise an efficient and isotropy-preserving construction algorithm, namely, the lattice-point algorithm to generate realizations of materials from their two-point correlation functions based on the Yeong-Torquato technique. Subsequent analysis can be performed on the generated images to obtain desired macroscopic properties. These developments are integrated here into a general scheme that enables one to model and categorize heterogeneous materials via two-point correlation functions. We will mainly focus on basic principles in this paper. The algorithmic details and applications of the general scheme are given in the second part of this series of two papers.

关键词： RECONSTRUCTING RANDOM-MEDIA PROBABILITY FUNCTIONS NONLINEAR COMPOSITES POROUS-MEDIA BOUNDS MICROSTRUCTURES OPTIMIZATION SCATTERING

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Oscillator models and collective motion

IEEE Control Systems Magazine

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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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Variational Boundary Conditions for Molecular Dynamics Simulations of Solids at Low Temperature

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Communications in computational Physics 2006年第1期1卷 135-175页

作者： Xiantao Li Weinan E Department of Mathematics Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Mathematics&Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544USA

Boundary conditions for molecular dynamics simulation of crystalline solids are considered with the objective of eliminating the reflection of phonons.A variational formalism is presented to construct boundary conditions that minimize total phonon *** boundary conditions that involve a few neighbors of the boundary atoms and limited number of time steps are found using the variational *** effects are studied and compared with other boundary conditions such as truncated exact boundary conditions or by appending border atoms where artificial damping forces are *** general it is found that,with the same cost or complexity,the variational boundary conditions perform much better than the truncated exact boundary conditions or by appending border atoms with empirical damping *** issues of implementation are discussed for real *** to brittle fracture dynamics is illustrated.

关键词： Boundary condition molecular dynamics phonon reflection crack propagation

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A class of nonsymmetric preconditioners for saddle point problems

A class of nonsymmetric preconditioners for saddle point pro...

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作者： Botchev, Mike A. Golub, Gene H. Department of Applied Mathematics University of Twente P.O. Box 217 7500 AE Enschede Netherlands Scientific Computing and Computational Mathematics Program Stanford University Stanford CA 94305-9025

For the iterative solution of saddle point problems, a nonsymmetric preconditioner is studied which, with respect to the upper-left block of the system matrix, can be seen as a variant of SSOR. An idealized situation where SSOR is taken with respect to the skew-symmetric part plus the diagonal part of the upper-left block is analyzed in detail. Since action of the preconditioner involves solution of a Schur complement system, an inexact form of the preconditioner can be of interest. This results in an inner-outer iterative process. Numerical experiments with solution of linearized Navier-Stokes equations demonstrate the efficiency of the new preconditioner, especially when the upper-left block is far from symmetric. © 2006 Society for Industrial and applied mathematics.

关键词： Problem solving

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Second-order Sigma-Delta (ΣΔ) quantization of finite frame expansions

Second-order Sigma-Delta (ΣΔ) quantization of finite frame...

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作者： Benedetto, John J. Powell, Alexander M. Yilmaz, Özgür Department of Mathematics University of Maryland College Park MD 20742 United States Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States Department of Mathematics University of British Columbia Vancouver BC V6T 1Z2 Canada

The second-order Sigma-Delta (ΣΔ) scheme with linear quantization rule is analyzed for quantizing finite unit-norm tight frame expansions for Rd. Approximation error estimates are derived, and it is shown that for certain choices of frames the quantization error is of order 1/N2, where N is the frame size. However, in contrast to the setting of bandlimited functions there are many situations where the second-order scheme only gives approximation error of order 1/N. For example, this is the case when quantizing harmonic frames of odd length in even dimensions. An important component of the error analysis involves extending existing stability results to yield smaller invariant sets for the linear second-order ΣΔ scheme. © 2005 Elsevier Inc. All rights reserved.

关键词： Estimation

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Coarse Graining the Dynamics of Coupled Oscillators

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Physical Review Letters 2006年第14期96卷 144101-144101页

作者： Sung Joon Moon R. Ghanem I. G. Kevrekidis Department of Chemical Engineering & Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08544 USA Department of Civil Engineering University of Southern California Los Angeles California 90089 USA

We present an equation-free computational approach to the study of the coarse-grained dynamics of finite assemblies of nonidentical coupled oscillators at and near full synchronization. We use coarse-grained observables which account for the (rapidly developing) correlations between phase angles and natural frequencies. Exploiting short bursts of appropriately initialized detailed simulations, we circumvent the derivation of closures for the long-term dynamics of the assembly statistics.

关键词： Oscillators (electronic)

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Coarse molecular-dynamics determination of the onset of structural transitions: Melting of crystalline solids

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Physical Review B 2006年第13期74卷 132201-132201页

作者： Miguel A. Amat Ioannis G. Kevrekidis Dimitrios Maroudas Department of Chemical Engineering University of Massachusetts Amherst Massachusetts 01003 USA Department of Chemical Engineering and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach provides a means for constructing effective free-energy landscapes of structural transitions in condensed matter. The predictions of the approach for the thermodynamic melting point of a model silicon system are in excellent agreement with those of “traditional” techniques for melting-point calculations, as well as with literature values.

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Designed interaction potentials via inverse methods for self-assembly

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Physical Review E 2006年第1期73卷 011406-011406页

作者： Mikael Rechtsman Frank Stillinger Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics and PRISM Princeton New Jersey 08544 USA

We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and greater control over colloidal interaction potentials, we propose and discuss two computational algorithms that search for optimal potentials for self-assembly of a given target configuration. The first optimizes the potential near the ground state and the second near the melting point. We begin by applying these techniques to assembling open structures in two dimensions (square and honeycomb lattices) using only circularly symmetric pair interaction potentials; we demonstrate that the algorithms do indeed cause self-assembly of the target lattice. Our approach is distinguished from previous work in that we consider (i) lattice sums, (ii) mechanical stability (phonon spectra), and (iii) annealed Monte Carlo simulations. We also devise circularly symmetric potentials that yield chainlike structures as well as systems of clusters.

关键词： THERMAL-EXPANSION MICROSTRUCTURES SYSTEM PORES MODEL

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Guest editorial nonlinear optimization of communication systems

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IEEE Journal on Selected Areas in Communications 2006年第8期24卷 1421-1423页

作者： Chiang, Mung Low, Steven H. Luo, Zhi-Quan Shroff, Ness B. Yu, Wei Steenstrup, M. Princeton University Department of Electrical Engineering Program in Applied and Computational Mathematics Princeton NJ 08544 United States California Institute of Technology Department of Computer Science Pasadena CA 91125 United States University of Minnesota Department of Electrical and Computer Engineering Minneapolis MN 55455 United States Purdue University School of Electrical and Computer Engineering West Lafayette IN 47907 United States University of Toronto Edward S. Rogers Sr. Department of Electrical and Computer Engineering Toronto Ont. M4S 3G5 Canada

No abstract available

关键词： Communication systems Design optimization Communication system control Optimization methods Protocols Distributed algorithms Power system modeling Nonlinear control systems Lagrangian functions Surges

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Tetratic order in the phase behavior of a hard-rectangle system

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Physical Review B 2006年第5期73卷 054109-054109页

作者： Aleksandar Donev Joshua Burton Frank H. Stillinger Salvatore Torquato Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA PRISM Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA

Previous Monte Carlo investigations by Wojciechowski et al. have found two unusual phases in two-dimensional systems of anisotropic hard particles: a tetratic phase of fourfold symmetry for hard squares [Comput. Methods Sci. Tech. 10, 235 (2004)], and a nonperiodic degenerate solid phase for hard-disk dimers [Phys. Rev. Lett. 66, 3168 (1991)]. In this work, we study a system of hard rectangles of aspect ratio two, i.e., hard-square dimers (or dominos), and demonstrate that it exhibits phases with both of these unusual properties. The liquid shows quasi-long-range tetratic order, with no nematic order. The solid phase we observe is a nonperiodic tetratic phase having the structure of a random tiling of the square lattice with dominos with the well-known degeneracy entropy 1.79kB per particle. Our simulations do not conclusively establish the thermodynamic stability of this orientationally disordered solid; however, there are strong indications that this phase is glassy. Our observations are consistent with a two-stage phase transition scenario developed by Kosterlitz and co-workers with two continuous phase transitions, the first from isotropic to tetratic liquid, and the second from tetratic liquid to solid. We obtain similar results with both a classical Monte Carlo method using true rectangles and a novel molecular dynamics algorithm employing rectangles with rounded corners.

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