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

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

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Dense packings of polyhedra: Platonic and Archimedean solids

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Physical Review E 2009年第4期80卷 041104-041104页

作者： S. Torquato Y. Jiao Department of Chemistry Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science 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 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

Understanding the nature of dense particle packings is a subject of intense research in the physical, mathematical, and biological sciences. The preponderance of previous work has focused on spherical particles and very little is known about dense polyhedral packings. We formulate the problem of generating dense packings of nonoverlapping, nontiling polyhedra within an adaptive fundamental cell subject to periodic boundary conditions as an optimization problem, which we call the adaptive shrinking cell (ASC) scheme. This optimization problem is solved here (using a variety of multiparticle initial configurations) to find the dense packings of each of the Platonic solids in three-dimensional Euclidean space R3, except for the cube, which is the only Platonic solid that tiles space. We find the densest known packings of tetrahedra, icosahedra, dodecahedra, and octahedra with densities 0.823…, 0.836…, 0.904…, and 0.947…, respectively. It is noteworthy that the densest tetrahedral packing possesses no long-range order. Unlike the densest tetrahedral packing, which must not be a Bravais lattice packing, the densest packings of the other nontiling Platonic solids that we obtain are their previously known optimal (Bravais) lattice packings. We also derive a simple upper bound on the maximal density of packings of congruent nonspherical particles and apply it to Platonic solids, Archimedean solids, superballs, and ellipsoids. Provided that what we term the “asphericity” (ratio of the circumradius to inradius) is sufficiently small, the upper bounds are relatively tight and thus close to the corresponding densities of the optimal lattice packings of the centrally symmetric Platonic and Archimedean solids. Our simulation results, rigorous upper bounds, and other theoretical arguments lead us to the conjecture that the densest packings of Platonic and Archimedean solids with central symmetry are given by their corresponding densest lattice packings. This can be regarded to be

关键词： Optimization

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Method for obtaining upper bounds on photonic band gaps

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Physical Review B 2009年第15期80卷 155126-155126页

作者： Mikael C. Rechtsman Salvatore Torquato Courant Institute of Mathematical Sciences 251 Mercer Street New York New York 10012 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Physics Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton New Jersey 08544 USA School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08544 USA

We present a method to calculate upper bounds on the photonic band gaps of two-component photonic crystals. The method involves calculating both upper and lower bounds on the frequency bands for a given structure, and then maximizing over all possible two-component structures. We apply this method to a number of examples, including a one-dimensional photonic crystal (or “Bragg grating”) and two-dimensional photonic crystals (in both the TM and TE polarizations) with both four and sixfold rotational symmetries. We compare the bounds to band gaps of numerically optimized structures and find that the bounds are extremely tight. We prove that the bounds are “sharp” in the limit of low dielectric contrast ratio between the two components. This method and the bounds derived here have important implications in the search for optimal photonic band-gap structures.

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Sequential Multiscale Modeling Using Sparse Representation

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Communications in Computational Physics 2008年第10期4卷 1025-1033页

作者： Carlos J.Garcıa-Cervera Weiqing Ren Jianfeng Lu Weinan E Mathematics Department University of CaliforniaSanta BarbaraCA 93106USA Courant Institute of Mathematical Sciences New York UniversityNew YorkNY 10012USA Program in Applied and ComputationalMathematics Princeton UniversityPrincetonNJ 08544USA Department of Mathematics and PACM Princeton UniversityPrincetonNJ 08544USA

The main obstacle in sequential multiscale modeling is the pre-computation of the constitutive relationwhich often involvesmany independent *** constitutive relation of a polymeric fluid is a function of six variables,even after making the simplifying assumption that stress depends only on the rate of *** such a function is usually considered too *** the value of sequential multiscale modeling is often limited to“parameter passing”.Here we demonstrate that sparse representations can be used to drastically reduce the computational cost for precomputing functions of many *** strategy dramatically increases the efficiency of sequential multiscale modeling,making it very competitive in many situations.

关键词： Multiscale modeling sparse grids

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Diffusion maps - A probabilistic interpretation for spectral embedding and clustering algorithms

Diffusion maps - A probabilistic interpretation for spectral...

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作者： Nadler, Boaz Lafon, Stephane Coifman, Ronald Kevrekidis, Ioannis G. Department of Computer Science and Applied Mathematics Weizmann Institute of Science Rehovot 76100 Israel Google Inc. United States Department of Mathematics Yale University New Haven CT 06520-8283 United States Department of Chemical Engineering Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States

ISBN: (纸本)9783540737490

Spectral embedding and spectral clustering are common methods for non-linear dimensionality reduction and clustering of complex high dimensional datasets. In this paper we provide a diffusion based probabilistic analysis of algorithms that use the normalized graph Laplacian. Given the pairwise adjacency matrix of all points in a dataset, we define a random walk on the graph of points and a diffusion distance between any two points. We show that the diffusion distance is equal to the Euclidean distance in the embedded space with all eigenvectors of the normalized graph Laplacian. This identity shows that characteristic relaxation times and processes of the random walk on the graph are the key concept that governs the properties of these spectral clustering and spectral embedding algorithms. Specifically, for spectral clustering to succeed, a necessary condition is that the mean exit times from each cluster need to be significantly larger than the largest (slowest) of all relaxation times inside all of the individual clusters. For complex, multiscale data, this condition may not hold and multiscale methods need to be developed to handle such situations.

关键词： Relaxation time

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Public Goods With Punishment and Abstaining in Finite and Infinite Populations

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Biological Theory 2008年第2期3卷 114-122页

作者： Hauert, Christoph Traulsen, Arne De Silva née Brandt, Hannelore Nowak, Martin A. Sigmund, Karl Program for Evolutionary Dynamics Department of Organismic and Evolutionary Biology and Department of Mathematics Harvard University Cambridge MA United States Department of Mathematics University of British Columbia Vancouver BC Canada Max-Planck-Institute for Evolutionary Biology Plön Germany Department of Finance Vienna University of Economics and Business Administration Vienna Austria Faculty of Mathematics University of Vienna Vienna Austria International Institute for Applied Systems Analysis Laxenburg Austria

The evolution and maintenance of cooperation in human and animal societies challenge various disciplines ranging from evolutionary biology to anthropology, social sciences, and economics. In social interactions, cooperators increase the welfare of the group at some cost to themselves whereas defectors attempt to free ride and neither provide benefits nor incur costs. The problem of cooperation becomes even more pronounced when increasing the number of interacting individuals. Punishment and voluntary participation have been identified as possible factors to support cooperation and prevent cheating. Typically, punishment behavior is unable to gain a foothold in a population, while volunteering alone can efficiently prevent deadlocks in states of mutual defection but is unable to stabilize cooperation. The combined effects of the two mechanisms have surprisingly different consequences in finite and infinite populations. Here we provide a detailed comparison of the two scenarios and demonstrate that driven by the inherent stochasticity of finite populations, the possibility to abstain from social interactions plays a pivotal role, which paves the way for the establishment of cooperation and punishment. © 2008, Konrad Lorenz Institute for Evolution and Cognition Research.

关键词： cooperation evolutionary game theory public goods games punishment social dilemmas voluntary participation

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Locality and low-dimensions in the prediction of natural experience from fMRI

Locality and low-dimensions in the prediction of natural exp...

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21st Annual Conference on Neural Information Processing Systems, NIPS 2007

作者： Meyer, François G. Stephens, Greg J. Center for the Study of Brain Mind and Behavior Program in Applied and Computational Mathematics Princeton University United States Center for the Study of Brain Mind and Behavior Department of Physics Princeton University United States

ISBN: (纸本)160560352X

Functional Magnetic Resonance Imaging (fMRI) provides dynamical access into the complex functioning of the human brain, detailing the hemodynamic activity of thousands of voxels during hundreds of sequential time points. One approach towards illuminating the connection between fMRI and cognitive function is through decoding;how do the time series of voxel activities combine to provide information about internal and external experience? Here we seek models of fMRI decoding which are balanced between the simplicity of their interpretation and the effectiveness of their prediction. We use signals from a subject immersed in virtual reality to compare global and local methods of prediction applying both linear and nonlinear techniques of dimensionality reduction. We find that the prediction of complex stimuli is remarkably low-dimensional, saturating with less than 100 features. In particular, we build effective models based on the decorrelated components of cognitive activity in the classically-defined Brodmann areas. For some of the stimuli, the top predictive areas were surprisingly transparent, including Wernicke's area for verbal instructions, visual cortex for facial and body features, and visual-temporal regions for velocity. Direct sensory experience resulted in the most robust predictions, with the highest correlation (c ∼ 0:8) between the predicted and experienced time series of verbal instructions. Techniques based on non-linear dimensionality reduction (Laplacian eigenmaps) performed similarly. The interpretability and relative simplicity of our approach provides a conceptual basis upon which to build more sophisticated techniques for fMRI decoding and offers a window into cognitive function during dynamic, natural experience.

关键词： Forecasting

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Pre-heated substrate effects on melt-mediated laser crystallization of NiTi thin films

Pre-heated substrate effects on melt-mediated laser crystall...

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ICALEO 2008 - 27th International Congress on Applications of Lasers and Electro-Optics

作者： Birnbaum, Andrew J. Chung, Ui-Jin Huang, Xu Ramirez, Ainissa G. Im, James S. Yao, Y. Lawrence Mechanical Engineering Department Columbia University New York NY 10027 United States Program in Materials Science Department of Applied Physics and Applied Mathematics Columbia University New York NY 10027 United States Mechanical Engineering Department Yale University New Haven CT 06511 United States

Amorphous sputter-deposited NiTi thin films were subjected to pulsed, melt-mediated laser crystallization techniques to engineer their microstructure. The effects of laser processing of pre-heated films are examined. Laser processing of films at an elevated temperature has a significant effect on the rate with which solidification occurs and therefore may be used as an added parameter to control the resulting microstructure. It is seen that the temperature at which processing is carried out has significant implications for the resulting phase and microstructure, and therefore mechanical properties. Furthermore, the microstructural effects of varying incident laser energy density are examined via atomic force microscopy (AFM), scanning electron microscopy (SEM) and x-ray diffraction (XRD), and mechanical/shape memory properties are characterized via nanoindentation.

关键词： Microstructure

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Domain Formation in the Plasma Membrane: Roles of Nonequilibrium Lipid Transport and Membrane Proteins

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Physical Review Letters 2008年第17期100卷 178102-178102页

作者： Jun Fan Maria Sammalkorpi Mikko Haataja Department of Mechanical and Aerospace Engineering Princeton Institute for the Science and Technology of Materials (PRISM) and Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08544 USA

Compositional lipid domains (“lipid rafts”) in plasma membranes are believed to be important components of many cellular processes. The mechanisms by which cells regulate the sizes and lifetimes of these spatially extended domains are poorly understood at the moment. Here we show that the competition between phase separation in an immiscible lipid system and active cellular lipid transport processes naturally leads to the formation of such domains. Furthermore, we demonstrate that local interactions with immobile membrane proteins can spatially localize the rafts and lead to further clustering.

关键词： Lipids

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THE DIFFERENTIAL GEOMETRY OF PROTEINS AND ITS APPLICATIONS TO STRUCTURE DETERMINATION

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Biophysical Reviews and Letters 2008年第1N02期3卷 77-101页

作者： ALAIN GORIELY ANDREW HAUSRATH SÉBASTIEN NEUKIRCH Program in Applied Mathematics and Department of Mathematics University of Arizona Tucson AZ 85721 USA Department of Biochemistry and Molecular Biophysics University of Arizona Tucson AZ 85721 USA Laboratoire de Modélisation en Mécanique UMR 7607 CNRS & Université Pierre et Marie Curie Paris France

Understanding the three-dimensional structure of proteins is critical to understand their function. While great progress is being made in understanding the structures of soluble proteins, large classes of proteins such as membrane proteins, large macromolecular assemblies, and partially organized or heterogeneous structures are being comparatively neglected. Part of the difficulty is that the coordinate models we use to represent protein structure are discrete and static, whereas the molecules themselves are flexible and dynamic. In this article, we review methods to develop a continuous description of proteins more general than the traditional coordinate models and which can describe smooth changes in form. This description can be shown to be strictly equivalent to the traditional atomic coordinate description.

关键词： Globular proteins protein backbone polyhelices

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