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Comprehensive analysis of compositional interface fluctuations in planar lipid bilayer membranes

Physical Review E 2011年第5期84卷 051903-051903页

作者： Tao Han 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

In this paper we present a comprehensive analysis of line tension-driven compositional interface fluctuations in planar lipid bilayer membranes. Our starting point is the advective Cahn-Hilliard equation for the local lipid composition in symmetric membranes, which explicitly incorporates both advective and diffusive lipid transport processes, and which is coupled to the continuum hydrodynamic equations governing the flow behavior of the membrane and surrounding solvent with finite subphase thickness. In order to extract the interface dynamics from the continuum phase-field formalism, we first derive the appropriate sharp-interface limit equations. We then carry out a linear perturbation analysis for the relaxational dynamics of small-amplitude sinusoidal interface fluctuations to yield the general dispersion relation ωk as a function of perturbation wave number k. The resulting expression incorporates the effects of diffusive and advective lipid transport processes within the membrane, viscous or viscoelastic membrane properties, coupling between membrane and solvent, and inertial effects within the membrane and solvent. It is shown that previously considered scenarios naturally emerge as limiting cases of the general result. Furthermore, we discuss two additional scenarios amenable to analysis, one in which the inertia of the solvent is relevant, and another one in which the membrane displays significant viscoelastic properties. Finally, we numerically evaluate the general dispersion relation for three representative model membrane systems.

关键词： BILAYER lipid membranes FLUCTUATIONS (Physics) PERTURBATION (mathematics) VISCOELASTICITY HYDRODYNAMICS

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Coarse graining the dynamics of heterogeneous oscillators in networks with spectral gaps

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Physical Review E 2011年第3期84卷 036708-036708页

作者： Karthikeyan Rajendran Ioannis G. Kevrekidis Department of Chemical and Biological Engineering Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08544 USA

We present a computer-assisted approach to coarse graining the evolutionary dynamics of a system of nonidentical oscillators coupled through a (fixed) network structure. The existence of a spectral gap for the coupling network graph Laplacian suggests that the graph dynamics may quickly become low dimensional. Our first choice of coarse variables consists of the components of the oscillator states—their (complex) phase angles—along the leading eigenvectors of this Laplacian. We then use the equation-free framework, circumventing the derivation of explicit coarse-grained equations, to perform computational tasks such as coarse projective integration, coarse fixed-point, and coarse limit-cycle computations. In a second step, we explore an approach to incorporating oscillator heterogeneity in the coarse-graining process. The approach is based on the observation of fast-developing correlations between oscillator state and oscillator intrinsic properties and establishes a connection with tools developed in the context of uncertainty quantification.

关键词： GRAINING COMPUTER-aided design LAPLACIAN operator EIGENVECTORS HARMONIC oscillators

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Direct minimization of the optimized effective problem based on efficient finite differences

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Physical Review B 2011年第16期84卷 165122-165122页

作者： Chen Huang Emily A. Carter Department of Mechanical and Aerospace Engineering Program in Applied and Computational Mathematics and the Andlinger Center for Energy and the Environment Princeton University Princeton New Jersey 08544-5263 USA

To avoid the difficult-to-solve optimized effective potential (OEP) integral equation, we introduce an efficient direct minimization scheme for performing OEP calculations within Kohn–Sham density functional theory (KS-DFT). We reformulated the functional derivative of the total energy with respect to the KS effective potential in terms of efficient finite differences. Our method only uses the orbitals involved in the construction of the KS exchange-correlation functionals. We demonstrate our scheme by performing exact-exchange OEP for sodium clusters, in which only occupied KS orbitals are needed to obtain the OEP. Our efficient direct minimization scheme should aid future development of orbital-dependent density functionals and render OEP to be a practical choice for various applications.

关键词： INTEGRAL equations DENSITY functionals TOTAL energy systems (On-site electric power production) FINITE differences PHYSICS

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Anatomically adapted wavelets for integrated statistical analysis of fMRI data

Anatomically adapted wavelets for integrated statistical ana...

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2011 8th IEEE International Symposium on Biomedical Imaging: From Nano to Macro, ISBI'11

作者： Özkaya, S. Görkem Van De Ville, Dimitri Program in Applied and Computational Mathematics Princeton University Princeton NJ United States Medical Image Processing Lab Ecole Polytechnique Fédérale de Lausanne Switzerland Medical Image Processing Lab. Université de Genëve Genëve Switzerland

ISBN: (纸本)9781424441280

Wavelets have been successfully used in statistical analysis of fMRI data as a spatial transform providing a compact representation of brain activation maps. However, conventional (tensor-product) wavelet transforms assume a rectangular domain, while the essential brain activity takes place in the convoluted gray-matter layer. We use the lifting scheme to design wavelet bases for more arbitrary domains which do not have a group structure. In particular, we have considered the grey-matter cortical layer as the domain. We then applied the new transform to fMRI data using the wavelet-based SPM (WSPM) framework. Preliminary results show that the adapted wavelets have superior performance in terms of sensitivity than the standard tensor-product wavelets, while having the same control over type-I error rate (specificity). © 2011 IEEE.

关键词： Wavelet transforms

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Densest local sphere-packing diversity. II. Application to three dimensions

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Physical Review E 2011年第1期83卷 011304-011304页

作者： Adam B. Hopkins Frank H. Stillinger Salvatore Torquato Department of Chemistry and Department of Physics Princeton Center for Theoretical Science Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

The densest local packings of N three-dimensional identical nonoverlapping spheres within a radius Rmin(N) of a fixed central sphere of the same size are obtained for selected values of N up to N=1054. In the predecessor to this paper [A. B. Hopkins, F. H. Stillinger, and S. Torquato, Phys. Rev. E 81, 041305 (2010)], we described our method for finding the putative densest packings of N spheres in d-dimensional Euclidean space Rd and presented those packings in R2 for values of N up to N=348. Here we analyze the properties and characteristics of the densest local packings in R3 and employ knowledge of the Rmin(N), using methods applicable in any d, to construct both a realizability condition for pair correlation functions of sphere packings and an upper bound on the maximal density of infinite sphere packings. In R3, we find wide variability in the densest local packings, including a multitude of packing symmetries such as perfect tetrahedral and imperfect icosahedral symmetry. We compare the densest local packings of N spheres near a central sphere to minimal-energy configurations of N+1 points interacting with short-range repulsive and long-range attractive pair potentials, e.g., 12–6 Lennard-Jones, and find that they are in general completely different, a result that has possible implications for nucleation theory. We also compare the densest local packings to finite subsets of stacking variants of the densest infinite packings in R3 (the Barlow packings) and find that the densest local packings are almost always most similar as measured by a similarity metric, to the subsets of Barlow packings with the smallest number of coordination shells measured about a single central sphere, e.g., a subset of the fcc Barlow packing. Additionally, we observe that the densest local packings are dominated by the dense arrangement of spheres with centers at distance Rmin(N). In particular, we find two “maracas” packings at N=77 and N=93, each consisting of a few unjammed sphere

关键词： DENSITY functionals SPHERES MATHEMATICAL models EUCLIDEAN metric CORRELATION (Statistics) SYMMETRY

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Frame coherence and sparse signal processing

Frame coherence and sparse signal processing

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IEEE International Symposium on Information Theory

作者： Dustin G. Mixon Waheed U. Bajwa Robert Calderbank Program in Applied and Computational Mathematics Princeton University Princeton NJ USA Department of Electrical and Computer Engineering Duke University Durham NC USA

The sparse signal processing literature often uses random sensing matrices to obtain performance guarantees. Unfortunately, in the real world, sensing matrices do not always come from random processes. It is therefore desirable to evaluate whether an arbitrary matrix, or frame, is suitable for sensing sparse signals. To this end, the present paper investigates two parameters that measure the coherence of a frame: worst-case and average coherence. We first provide several examples of frames that have small spectral norm, worst-case coherence, and average coherence. Next, we present a new lower bound on worst-case coherence and compare it to the Welch bound. Later, we propose an algorithm that decreases the average coherence of a frame without changing its spectral norm or worst-case coherence. Finally, we use worst-case and average coherence, as opposed to the Restricted Isometry Property, to garner near-optimal probabilistic guarantees on both sparse signal detection and reconstruction in the presence of noise. This contrasts with recent results that only guarantee noiseless signal recovery from arbitrary frames, and which further assume independence across the nonzero entries of the signal-in a sense, requiring small average coherence replaces the need for such an assumption.

关键词： Coherence Signal processing algorithms Noise Harmonic analysis Noise measurement Geometry

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Structure and dynamics of highly charged heavy ions studied with the electron beam ion trap in Tokyo

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Hyperfine Interactions 2011年第1期199卷 123-130页

作者： Nakamura, Nobuyuki Hu, Zhimin Watanabe, Hirofumi Li, Yueming Kato, Daiji Currell, Fred J. Tong, Xiao-Min Watanabe, Tsutomu Ohtani, Shunsuke Institute for Laser Science The University of Electro-Communications 1-5-1 Chofugaoka Chofu Tokyo 182-8585 Japan Chubu University 1200 Matsumoto-cho Kasugai-shi Aichi 487-8501 Japan Institute of Applied Physics and Computational Mathematics P.O.Box 8009 Beijing 100088 China National Institute for Fusion Science 322-6 Oroshi-cho Toki Gifu 509-5292 Japan Centre for Plasma Physics School of Mathematics and Physics Queen's University Belfast Belfast BT7 1NN United Kingdom Doctoral Program in Materials Science Graduate School of Pure and Applied Sciences University of Tsukuba Tsukuba Ibaraki 305-8573 Japan

In this paper, we present the structure and the dynamics of highly charged heavy ions studied through dielectronic recombination (DR) observations performed with the Tokyo electron beam ion trap. By measuring the energy dependence of the ion abundance ratio in the trap at equilibrium, we have observed DR processes for open shell systems very clearly. Remarkable relativistic effects due to the generalized Breit interaction have been clearly shown in DR for highly charged heavy ions. We also present the first result for the coincidence measurement of two photons emitted from a single DR event. © 2011 Springer Science+Business Media B.V.

关键词： Heavy ions

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Parsimonious reconstruction of network evolution

Parsimonious reconstruction of network evolution

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Lecture Notes in Computer Science

作者： Patro, Rob Sefer, Emre Malin, Justin Marçais, Guillaume Navlakha, Saket Kingsford, Carl Center for Bioinformatics and Computational Biology University of Maryland College Park MD 20742 United States Department of Computer Science University of Maryland College Park MD 20742 United States Computational Biology Bioinformatics and Genomics Concentration Biological Sciences Graduate Program University of Maryland College Park MD 20742 United States Program in Applied Mathematics Statistics and Scientific Computation University of Maryland College Park MD 20742 United States School of Computer Science Carnegie Mellon University Pittsburgh PA 15213 United States

ISBN: (纸本)9783642230370

We consider the problem of reconstructing a maximally parsimonious history of network evolution under models that support gene duplication and loss and independent interaction gain and loss. We introduce a combinatorial framework for encoding network histories, and we give a fast procedure that, given a set of duplication histories, in practice finds network histories with close to the minimum number of interaction gain or loss events. In contrast to previous studies, our method does not require knowing the relative ordering of unrelated duplication events. Results on simulated histories suggest that common ancestral networks can be accurately reconstructed using this parsimony approach. © 2011 Springer-Verlag.

关键词： Genes

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Continuum model of irradiation-induced spinodal decomposition in the presence of dislocations

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Physical Review B 2011年第17期83卷 174106-174106页

作者： J. J. Hoyt M. Haataja Department of Materials Science and Engineering McMaster University Hamilton Ontario Canada L8S4L7 Department of Mechanical and Aerospace Engineering Princeton Institute for the Science and Technology of Materials (PRISM) Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08544

A model of phase-separation kinetics in systems exposed to energetic particle irradiation has been extended to include the effects of mobile dislocations. It is shown that when dislocations are allowed to participate in the decomposition reaction, phase separation can occur at temperatures above the coherent spinodal, which is in agreement with several experiments on irradiated alloys. A linear stability analysis of the governing kinetic equations is performed and three regimes of microstructural evolution are identified within the parameter space of damage cascade size vs incident flux: complete phase separation, solid-solution behavior, and compositional patterning. In addition, numerical simulations of the evolving dislocation density and composition fields are performed. The numerical results provide the amplitude and wavelength of the stable patterns that can form under irradiation and elucidate the role of misfit dislocations in reducing the coherency strain due to atomic size mismatch.

关键词： PHASE transformations (Physics) THERMODYNAMICS PARTICLES (Nuclear physics) ALLOYS IRRADIATION STRAINS & stresses (Mechanics)

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Anatomically adapted wavelets for integrated statistical analysis of fMRI data

Anatomically adapted wavelets for integrated statistical ana...

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IEEE International Symposium on Biomedical Imaging

作者： S. Görkem Özkaya Dimitri Van De Ville Program in Applied and Computational Mathematics Princeton University Princeton NJ USA Medical Image Processing Laboratory Universita de Genève Geneve Switzerland Medical Image Processing Laboratory Ecole Polytechnique Fédérale de Lausanne Lausanne Switzerland

关键词： Wavelet transforms Wavelet domain Wavelet analysis Statistical analysis Sensitivity Vectors

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