New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.

PubMed

Bonhomme, Christian; Gervais, Christel; Coelho, Cristina; Pourpoint, Frédérique; Azaïs, Thierry; Bonhomme-Coury, Laure; Babonneau, Florence; Jacob, Guy; Ferrari, Maude; Canet, Daniel; Yates, Jonathan R; Pickard, Chris J; Joyce, Siân A; Mauri, Francesco; Massiot, Dominique

2010-12-01

In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of (14)N and (35)Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear (2)J(P-O-Si) coupling constants in the case of silicophosphates and calcium phosphates [Si(5)O(PO(4))(6), SiP(2)O(7) polymorphs and α-Ca(PO(3))(2)]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C(3)X(4) (X = H, Cl, F) and (iii) (14)N and (35)Cl NQR predictions in the case of RDX (C(3)H(6)N(6)O(6)), β-HMX (C(4)H(8)N(8)O(8)), α-NTO (C(2)H(2)N(4)O(3)) and AlOPCl(6). RDX, β-HMX and α-NTO are explosive compounds. Copyright © 2010 John Wiley & Sons, Ltd.

Solutions of the Dirac Equation with the Shifted DENG-FAN Potential Including Yukawa-Like Tensor Interaction

NASA Astrophysics Data System (ADS)

Yahya, W. A.; Falaye, B. J.; Oluwadare, O. J.; Oyewumi, K. J.

2013-08-01

By using the Nikiforov-Uvarov method, we give the approximate analytical solutions of the Dirac equation with the shifted Deng-Fan potential including the Yukawa-like tensor interaction under the spin and pseudospin symmetry conditions. After using an improved approximation scheme, we solved the resulting schr\\"{o}dinger-like equation analytically. Numerical results of the energy eigenvalues are also obtained, as expected, the tensor interaction removes degeneracies between spin and pseudospin doublets.

Stochastic analysis of transverse dispersion in density‐coupled transport in aquifers

USGS Publications Warehouse

Welty, Claire; Kane, Allen C.; Kauffman, Leon J.

2003-01-01

Spectral perturbation techniques have been used previously to derive integral expressions for dispersive mixing in concentration‐dependent transport in three‐dimensional, heterogeneous porous media, where fluid density and viscosity are functions of solute concentration. Whereas earlier work focused on evaluating longitudinal dispersivity in isotropic media and incorporating the result in a mean one‐dimensional transport model, the emphasis of this paper is on evaluation of the complete dispersion tensor, including the more general case of anisotropic media. Approximate analytic expressions for all components of the macroscopic dispersivity tensor are derived, and the tensor is shown to be asymmetric. The tensor is separated into its symmetric and antisymmetric parts, where the symmetric part is used to calculate the principal components and principal directions of dispersivity, and the antisymmetric part of the tensor is shown to modify the velocity of the solute body compared to that of the background fluid. An example set of numerical simulations incorporating the tensor illustrates the effect of density‐coupled dispersivity on a sinking plume in an aquifer. The simulations show that the effective transverse vertical spreading in a sinking plume to be significantly greater than would be predicted by a standard density‐coupled transport model that does not incorporate the coupling in the dispersivity tensor.

Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy

NASA Astrophysics Data System (ADS)

Beerwerth, J.; Storek, M.; Greim, D.; Lueg, J.; Siegel, R.; Cetinkaya, B.; Hiller, W.; Zimmermann, H.; Senker, J.; Böhmer, R.

2018-03-01

Polycrystalline dimethyl sulfone is studied using central-transition oxygen-17 exchange NMR. The quadrupolar and chemical shift tensors are determined by combining quantum chemical calculations with line shape analyses of rigid-lattice spectra measured for stationary and rotating samples at several external magnetic fields. Quantum chemical computations predict that the largest principal axes of the chemical shift anisotropy and electrical field gradient tensors enclose an angle of about 73°. This prediction is successfully tested by comparison with absorption spectra recorded at three different external magnetic fields. The experimental one-dimensional motionally narrowed spectra and the two-dimensional exchange spectrum are compatible with model calculations involving jumps of the molecules about their two-fold symmetry axis. This motion is additionally investigated by means of two-time stimulated-echo spectroscopy which allows for a determination of motional correlation functions over a wider temperature range than previously reported using carbon and deuteron NMR. On the basis of suitable second-order quadrupolar frequency distributions, sin-sin stimulated-echo amplitudes are calculated for a two-site model in the limit of vanishing evolution time and compared with experimental findings. The present study thus establishes oxygen-17 NMR as a powerful method that will be particularly useful for the study of solids and liquids devoid of nuclei governed by first-order anisotropies.

Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

PubMed Central

Schmitz, Christophe; Vernon, Robert; Otting, Gottfried; Baker, David; Huber, Thomas

2013-01-01

Paramagnetic metal ions generate pseudocontact shifts (PCSs) in nuclear magnetic resonance spectra that are manifested as easily measurable changes in chemical shifts. Metals can be incorporated into proteins through metal binding tags, and PCS data constitute powerful long-range restraints on the positions of nuclear spins relative to the coordinate system of the magnetic susceptibility anisotropy tensor (Δχ-tensor) of the metal ion. We show that three-dimensional structures of proteins can reliably be determined using PCS data from a single metal binding site combined with backbone chemical shifts. The program PCS-ROSETTA automatically determines the Δχ-tensor and metal position from the PCS data during the structure calculations, without any prior knowledge of the protein structure. The program can determine structures accurately for proteins of up to 150 residues, offering a powerful new approach to protein structure determination that relies exclusively on readily measurable backbone chemical shifts and easily discriminates between correctly and incorrectly folded conformations. PMID:22285518

Mutual orientation of three magnetic tensors in a polycrystalline dipeptide by dipole-modulated 15N chemical shift spectroscopy

NASA Astrophysics Data System (ADS)

Hartzell, C. J.; Pratum, T. K.; Drobny, G.

1987-10-01

This study demonstrates the mutual orientation of three tensor interactions in a single NMR experiment. The orientation of the 15N chemical shift tensor relative to the molecular frame has thus been determined in polycrystalline L-[1-13C] alanyl-L-[15N] alanine. The 13C-15N and 15N-1H dipole interactions are determined using the 1H dipole-modulated, 13C dipole-coupled 15N spectrum obtained as a transform of the data in t2. From simulations of the experimental spectra, two sets of polar angles have been determined relating the 13C-15N and 15N-1H dipoles to the 15N chemical shift tensor. The values determined are βCN =106°, αCN =5° and βNH =-19°, αNH =12°. The experiment verifies, without reference to single crystal data, that σ33 lies in the peptide plane and σ22 is nearly perpendicular to the plane.

TensorCalculator: exploring the evolution of mechanical stress in the CCMV capsid

NASA Astrophysics Data System (ADS)

Kononova, Olga; Maksudov, Farkhad; Marx, Kenneth A.; Barsegov, Valeri

2018-01-01

A new computational methodology for the accurate numerical calculation of the Cauchy stress tensor, stress invariants, principal stress components, von Mises and Tresca tensors is developed. The methodology is based on the atomic stress approach which permits the calculation of stress tensors, widely used in continuum mechanics modeling of materials properties, using the output from the MD simulations of discrete atomic and C_α -based coarse-grained structural models of biological particles. The methodology mapped into the software package TensorCalculator was successfully applied to the empty cowpea chlorotic mottle virus (CCMV) shell to explore the evolution of mechanical stress in this mechanically-tested specific example of a soft virus capsid. We found an inhomogeneous stress distribution in various portions of the CCMV structure and stress transfer from one portion of the virus structure to another, which also points to the importance of entropic effects, often ignored in finite element analysis and elastic network modeling. We formulate a criterion for elastic deformation using the first principal stress components. Furthermore, we show that von Mises and Tresca stress tensors can be used to predict the onset of a viral capsid’s mechanical failure, which leads to total structural collapse. TensorCalculator can be used to study stress evolution and dynamics of defects in viral capsids and other large-size protein assemblies.

Redox-dependent structure change and hyperfine nuclear magnetic resonance shifts in cytochrome c

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Yiquing; Roder, H.; Englander, S.W.

1990-04-10

Proton nuclear magnetic resonance assignments for reduced and oxidized equine cytochrome c show that many individual protons exhibit different chemical shifts in the two protein forms, reflecting diamagnetic shift effects due to structure change, and in addition contact and pseudocontact shifts that occur only in the paramagnetic oxidized form. To evaluate the chemical shift differences for structure change, the authors removed the pseudocontact shift contribution by a calculation based on knowledge of the electron spin g tensor. The g-tensor calculation, when repeated using only 12 available C{sub {alpha}}H proton resonances for cytochrom c from tuna, proved to be remarkably stable.more » The derived g tensor was then used together with spatial coordinates for the oxidized form to calculate the pseudocontact shift contribution to proton resonances at 400 identifiable sites throughout the protein, so that the redox-dependent chemical shift discrepancy, could be evaluated. Large residual changes in chemical shift define the Fermi contact shifts, where are found as expected to be limited to the immediate covalent structure of the heme and its ligands and to be asymmetrically distributed over the heme. The chemical shift discrepancies observed appear in the main to reflect structure-dependent diamagnetic shifts rather than hyperfine effects due to displacements in the pseudocontact shift field. Although 51 protons in 29 different residues exhibit significant chemical shift changes, the general impressions one of small structural adjustments to redox-dependent strain rather than sizeable structural displacements or rearrangements.« less

13C CP/MAS NMR Studies of Hemoprotein Models with and without an Axial Hindered Base: (13)C Shielding Tensors and Comparison with Hemoproteins and X-ray Structural Data.

PubMed

Gerothanassis, I. P.; Momenteau, M.; Barrie, P. J.; Kalodimos, C. G.; Hawkes, G. E.

1996-04-24

13C cross-polarization magic-angle-spinning (CP/MAS) NMR spectra of several carbonmonoxide (93-99% (13)C enriched) hemoprotein models with 1,2-dimethylimidazole (1,2-diMeIm) and 1-methylimidazole (1-MeIm) as axial ligands are reported. This enables the (13)CO spinning sideband manifold to be measured and hence the principal components of the (13)CO chemical shift tensor to be obtained. Negative polar interactions in the binding pocket of the cap porphyrin model and inhibition of Fe-->CO back-donation result in a reduction in shielding anisotropy; on the contrary, positive distal polar interactions result in an increase in the shielding anisotropy and asymmetry parameter in some models. It appears that the axial hindered base 1,2-dimethylimidazole has little direct effect on the local geometry at the CO site, despite higher rates of CO desorption being observed for such complexes. This suggests that the mechanism by which steric interactions are released for the 1,2-diMeIm complexes compared to 1-MeIm complexes does not involve a significant increase in bending of the Fe-C-O unit. The asymmetry of the shielding tensor of all the heme model compounds studied is smaller than that found for horse myoglobin and rabbit hemoglobin.

Electron paramagnetic resonance of gamma-irradiated single crystals of 3-nitroacetanilide

NASA Astrophysics Data System (ADS)

Aşik, Biray

2008-06-01

The electron paramagnetic resonance of single crystals of 3-nitroacetanilide has been observed and analyzed for different orientations of the crystal in the magnetic field, after being damaged at 300 K by γ-irradiation. The crystals have been investigated between 123 and 300 K. The spectra were found to be temperature independent. The irradiation of 3-nitroacetanilide by γ-rays produces radicals at the nitrogen atoms in the molecule. The principal values of the hyperfine coupling tensor of the unpaired electron and the principal values of the g-tensor were determined.

FIBER AND INTEGRATED OPTICS. OPTOELECTRONICS: Method for calculation of the parameters of guided waves in anisotropic dielectric waveguides

NASA Astrophysics Data System (ADS)

Goncharenko, I. A.

1989-07-01

The method of shift formulas is applied to anisotropic dielectric waveguides capable of conserving a given state of polarization of the transmitted signal. Equations are derived for calculation of the propagation constants and of the dispersion of the fundamental modes in waveguides with an anisotropic permittivity and a noncircular shape of the transverse cross section. Distributions of electric and magnetic fields of these modes are obtained in a transverse cross section of the waveguide. It is shown that under the influence of the anisotropy of the dielectric an energy spot describing the distribution of the mode field becomes of an ellipse with its axes oriented along the coordinates coinciding with the principal axes of the permittivity tensor.

Anisoft - Advanced Treatment of Magnetic Anisotropy Data

NASA Astrophysics Data System (ADS)

Chadima, M.

2017-12-01

Since its first release, Anisoft (Anisotropy Data Browser) has gained a wide popularity in magnetic fabric community mainly due to its simple and user-friendly interface enabling very fast visualization of magnetic anisotropy tensors. Here, a major Anisoft update is presented transforming a rather simple data viewer into a platform offering an advanced treatment of magnetic anisotropy data. The updated software introduces new enlarged binary data format which stores both in-phase and out-of-phase (if measured) susceptibility tensors (AMS) or tensors of anisotropy of magnetic remanence (AMR) together with their respective confidence ellipses and values of F-tests for anisotropy. In addition to the tensor data, a whole array of specimen orientation angles, orientation of mesoscopic foliation(s) and lineation(s) is stored for each record enabling later editing or corrections. The input data may be directly acquired by AGICO Kappabridges (AMS) or Spinner Magnetometers (AMR); imported from various data formats, including the long-time standard binary ran-format; or manually created. Multiple anisotropy files can be combined together or split into several files by manual data selection or data filtering according to their values. Anisotropy tensors are conventionally visualized as principal directions (eigenvectors) in equal-area projection (stereoplot) together with a wide array of quantitative anisotropy parameters presented in histograms or in color-coded scatter plots showing mutual relationship of up to three quantitative parameters. When dealing with AMS in variable low fields, field-independent and field-dependent components of anisotropy can be determined (Hrouda 2009). For a group of specimens, individual principal directions can be contoured, or a mean tensor and respective confidence ellipses of its principal directions can be calculated using either the Hext-Jelinek (Jelinek 1978) statistics or the Bootstrap method (Constable & Tauxe 1990). Each graphical output can be exported into several vector or raster graphical formats or, via clipboard, pasted directly into a presentation or publication manuscript. Calculated principal directions or anisotropy parameters can be exported into various types of text files ready to be visualized or processed by any software of user's choice.

Calcium-43 chemical shift tensors as probes of calcium binding environments. Insight into the structure of the vaterite CaCO3 polymorph by 43Ca solid-state NMR spectroscopy.

PubMed

Bryce, David L; Bultz, Elijah B; Aebi, Dominic

2008-07-23

Natural-abundance (43)Ca solid-state NMR spectroscopy at 21.1 T and gauge-including projector-augmented-wave (GIPAW) DFT calculations are developed as tools to provide insight into calcium binding environments, with special emphasis on the calcium chemical shift (CS) tensor. The first complete analysis of a (43)Ca solid-state NMR spectrum, including the relative orientation of the CS and electric field gradient (EFG) tensors, is reported for calcite. GIPAW calculations of the (43)Ca CS and EFG tensors for a series of small molecules are shown to reproduce experimental trends; for example, the trend in available solid-state chemical shifts is reproduced with a correlation coefficient of 0.983. The results strongly suggest the utility of the calcium CS tensor as a novel probe of calcium binding environments in a range of calcium-containing materials. For example, for three polymorphs of CaCO3 the CS tensor span ranges from 8 to 70 ppm and the symmetry around calcium is manifested differently in the CS tensor as compared with the EFG tensor. The advantages of characterizing the CS tensor are particularly evident in very high magnetic fields where the effect of calcium CS anisotropy is augmented in hertz while the effect of second-order quadrupolar broadening is often obscured for (43)Ca because of its small quadrupole moment. Finally, as an application of the combined experimental-theoretical approach, the solid-state structure of the vaterite polymorph of calcium carbonate is probed and we conclude that the hexagonal P6(3)/mmc space group provides a better representation of the structure than does the orthorhombic Pbnm space group, thereby demonstrating the utility of (43)Ca solid-state NMR as a complementary tool to X-ray crystallographic methods.

Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift† †Electronic supplementary information (ESI) available: Experimental and computational details, NMR spectra, results of NMR calculations and NCS analysis, graphical representation of shielding tensors, molecular orbital diagrams of selected compounds, optimized structures for all calculated species. See DOI: 10.1039/c7sc05039a

PubMed Central

Gordon, Christopher P.; Yamamoto, Keishi; Searles, Keith; Shirase, Satoru

2018-01-01

Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively deshielded chemical shifts for their α-carbons. Experimental solid-state NMR measurements combined with DFT/ZORA calculations and a chemical shift tensor analysis reveal that this remarkable deshielding originates from an empty metal d-orbital oriented in the M–Cα–Cα′ plane, interacting with the Cα p-orbital lying in the same plane. This π-type interaction inscribes some alkylidene character into Cα that favors alkylidene generation via α-H abstraction. The extent of the deshielding and the anisotropy of the alkyl chemical shift tensors distinguishes [M](CH2R)2 compounds that form alkylidenes from those that do not, relating the reactivity to molecular orbitals of the respective molecules. The α-carbon chemical shifts and tensor orientations thus predict the reactivity of metal alkyl compounds towards alkylidene generation. PMID:29675237

Pairwise additivity in the nuclear magnetic resonance interactions of atomic xenon.

PubMed

Hanni, Matti; Lantto, Perttu; Vaara, Juha

2009-04-14

Nuclear magnetic resonance (NMR) of atomic (129/131)Xe is used as a versatile probe of the structure and dynamics of various host materials, due to the sensitivity of the Xe NMR parameters to intermolecular interactions. The principles governing this sensitivity can be investigated using the prototypic system of interacting Xe atoms. In the pairwise additive approximation (PAA), the binary NMR chemical shift, nuclear quadrupole coupling (NQC), and spin-rotation (SR) curves for the xenon dimer are utilized for fast and efficient evaluation of the corresponding NMR tensors in small xenon clusters Xe(n) (n = 2-12). If accurate, the preparametrized PAA enables the analysis of the NMR properties of xenon clusters, condensed xenon phases, and xenon gas without having to resort to electronic structure calculations of instantaneous configurations for n > 2. The binary parameters for Xe(2) at different internuclear distances were obtained at the nonrelativistic Hartree-Fock level of theory. Quantum-chemical (QC) calculations at the corresponding level were used to obtain the NMR parameters of the Xe(n) (n = 2-12) clusters at the equilibrium geometries. Comparison of PAA and QC data indicates that the direct use of the binary property curves of Xe(2) can be expected to be well-suited for the analysis of Xe NMR in the gaseous phase dominated by binary collisions. For use in condensed phases where many-body effects should be considered, effective binary property functions were fitted using the principal components of QC tensors from Xe(n) clusters. Particularly, the chemical shift in Xe(n) is strikingly well-described by the effective PAA. The coordination number Z of the Xe site is found to be the most important factor determining the chemical shift, with the largest shifts being found for high-symmetry sites with the largest Z. This is rationalized in terms of the density of virtual electronic states available for response to magnetic perturbations.

Mid-Crustal Stress Magnitude and Rotation Transients Related to the Seismic Cycle

NASA Astrophysics Data System (ADS)

Nüchter, J. A.; Ellis, S.

2008-12-01

Seismic slip causes a stress drop in the upper crust, and a major stress increase at the lower termination of the fault in the middle crust. Previous numerical models show how these stresses relax during an episode of postseismic creep. Natural evidence for postseismic stress and strain transients at depth is provided by 1) the geological record of exhumed metamorphic rocks, and 2) from postseismic surface deformation transients. In the present study, we use numerical models to investigate the changes in the geometry of the mid-crustal stress field caused by seismic slip along normal faults within an extensional tectonic setting. We model a 100x30km crustal section, with a fault reaching down to 20km and dipping at 60°. A non-linear thermal gradient and constant elastic parameters are applied. Thermally activated creep is described by values derived from laboratory creep experiments on wet quartzite. The crust is loaded by horizontal extension at a constant rate, and earthquakes are triggered by a short term decrease in the frictional coefficient of the fault. During the interseismic period, this coefficient is set to high values to lock the fault. A sequence of 30 earthquakes with a constant recurrence interval of 500y is simulated, and the results for the last seismic cycle are analyzed. In such a tectonic setting, the Anderson theory predicts that the maximum principal stress is vertical. A stress field consistent to this theory is reached after an initial stage of 15ka extension without earthquake activity. The results for the 30th seismic cycle imply that seismic slip causes a major stress increase of at least 50MPa at a depth level below the brittle ductile transition, which is in accordance to reports on seismic stress increase derived from the record of metamorphic rocks. In the hanging wall, the stress increase results mainly from an increase in the maximum principal stress and the stress tensor rotates counter-clockwise by 10-30°. In the footwall the stress increase results mainly from a drop in the minimum principal stress, and the stress tensor rotates clockwise by 45-60°. A change in the magnitude of differential stress can be addressed by the addition of an incremental stress tensor resulting from elastic strain to the preexisting stress tensor. In an isotropic medium, the orientation of the maximum and the minimum principal stress changes are controlled by the directions of maximum compression and maximum extension, respectively. The magnitude and the orientation of the resulting stress tensor depend: 1) on the absolute magnitudes and on the ratio of the magnitudes of pre-existing stress and incremental change in the stress tensor; and 2) on the mis-orientation between existing stress and stress change principal directions. The zone of coseismic loading correlates to the interval in which seismic slip tapers off with depth. For a normal fault, the crust here is subjected to fault-parallel compression in the hanging wall, and to extension in the footwall. The resulting orientation of the seismic principal compressive stress change parallel to the fault in the hanging wall and normal to the fault in the footwall causes the particular deflection of the resulting stress tensor . During the interseismic period, the stress peak relaxes by thermally activated creep, while the deflection of the stress tensor is persistent. We show that significant mis- orientations of the stress tensor can be preserved over timescales typical for a seismic cycle, in dependence on the far field extension rate. We conclude that seismic activity causes 1) a non-steady state mid-crustal stress field, and 2) a persistent deflection of the stress tensor orientation from the predictions of the Anderson theory.

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

PubMed

Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin

2018-01-09

Large-scale computations of nuclear magnetic resonance (NMR) shifts for extended paramagnetic solids (pNMR) are reported using the highly efficient Gaussian-augmented plane-wave implementation of the CP2K code. Combining hyperfine couplings obtained with hybrid functionals with g-tensors and orbital shieldings computed using gradient-corrected functionals, contact, pseudocontact, and orbital-shift contributions to pNMR shifts are accessible. Due to the efficient and highly parallel performance of CP2K, a wide variety of materials with large unit cells can be studied with extended Gaussian basis sets. Validation of various approaches for the different contributions to pNMR shifts is done first for molecules in a large supercell in comparison with typical quantum-chemical codes. This is then extended to a detailed study of g-tensors for extended solid transition-metal fluorides and for a series of complex lithium vanadium phosphates. Finally, lithium pNMR shifts are computed for Li 3 V 2 (PO 4 ) 3 , for which detailed experimental data are available. This has allowed an in-depth study of different approaches (e.g., full periodic versus incremental cluster computations of g-tensors and different functionals and basis sets for hyperfine computations) as well as a thorough analysis of the different contributions to the pNMR shifts. This study paves the way for a more-widespread computational treatment of NMR shifts for paramagnetic materials.

Free-breathing diffusion tensor imaging and tractography of the human heart in healthy volunteers using wavelet-based image fusion.

PubMed

Wei, Hongjiang; Viallon, Magalie; Delattre, Benedicte M A; Moulin, Kevin; Yang, Feng; Croisille, Pierre; Zhu, Yuemin

2015-01-01

Free-breathing cardiac diffusion tensor imaging (DTI) is a promising but challenging technique for the study of fiber structures of the human heart in vivo. This work proposes a clinically compatible and robust technique to provide three-dimensional (3-D) fiber architecture properties of the human heart. To this end, 10 short-axis slices were acquired across the entire heart using a multiple shifted trigger delay (TD) strategy under free breathing conditions. Interscan motion was first corrected automatically using a nonrigid registration method. Then, two post-processing schemes were optimized and compared: an algorithm based on principal component analysis (PCA) filtering and temporal maximum intensity projection (TMIP), and an algorithm that uses the wavelet-based image fusion (WIF) method. The two methods were applied to the registered diffusion-weighted (DW) images to cope with intrascan motion-induced signal loss. The tensor fields were finally calculated, from which fractional anisotropy (FA), mean diffusivity (MD), and 3-D fiber tracts were derived and compared. The results show that the comparison of the FA values (FA(PCATMIP) = 0.45 ±0.10, FA(WIF) = 0.42 ±0.05, P=0.06) showed no significant difference, while the MD values ( MD(PCATMIP)=0.83 ±0.12×10(-3) mm (2)/s, MD(WIF)=0.74±0.05×10(-3) mm (2)/s, P=0.028) were significantly different. Improved helix angle variations through the myocardium wall reflecting the rotation characteristic of cardiac fibers were observed with WIF. This study demonstrates that the combination of multiple shifted TD acquisitions and dedicated post-processing makes it feasible to retrieve in vivo cardiac tractographies from free-breathing DTI acquisitions. The substantial improvements were observed using the WIF method instead of the previously published PCATMIP technique.

Alternatives for jet engine control

NASA Technical Reports Server (NTRS)

Sain, M. K.

1983-01-01

The technical progress of researches on alternatives for jet engine control, is reported. The principal new activities involved the initial testing of an input design method for choosing the inputs to a non-linear system to aid the approximation of its tensor parameters, and the beginning of order reduction studies designed to remove unnecessary monomials from tensor models.

Local metrics admitting a principal Killing-Yano tensor with torsion

NASA Astrophysics Data System (ADS)

Houri, Tsuyoshi; Kubizňák, David; Warnick, Claude M.; Yasui, Yukinori

2012-08-01

In this paper we initiate a classification of local metrics admitting the principal Killing-Yano tensor with a skew-symmetric torsion. It is demonstrated that in such spacetimes rank-2 Killing tensors occur naturally and mutually commute. We reduce the classification problem to that of solving a set of partial differential equations, and we present some solutions to these PDEs. In even dimensions, three types of local metrics are obtained: one of them naturally generalizes the torsion-less case while the others occur only when the torsion is present. In odd dimensions, we obtain more varieties of local metrics. The explicit metrics constructed in this paper are not the most general possible admitting the required symmetry; nevertheless, it is demonstrated that they cover a wide variety of solutions of various supergravities, such as the Kerr-Sen black holes of (un-)gauged Abelian heterotic supergravity, the Chong-Cvetic-Lü-Pope black hole solution of five-dimensional minimal supergravity or the Kähler with torsion manifolds. The relation between generalized Killing-Yano tensors and various torsion Killing spinors is also discussed.

Shear, principal, and equivalent strains in equal-channel angular deformation

NASA Astrophysics Data System (ADS)

Xia, K.; Wang, J.

2001-10-01

The shear and principal strains involved in equal channel angular deformation (ECAD) were analyzed using a variety of methods. A general expression for the total shear strain calculated by integrating infinitesimal strain increments gave the same result as that from simple geometric considerations. The magnitude and direction of the accumulated principal strains were calculated based on a geometric and a matrix algebra method, respectively. For an intersecting angle of π/2, the maximum normal strain is 0.881 in the direction at π/8 (22.5 deg) from the longitudinal direction of the material in the exit channel. The direction of the maximum principal strain should be used as the direction of grain elongation. Since the principal direction of strain rotates during ECAD, the total shear strain and principal strains so calculated do not have the same meaning as those in a strain tensor. Consequently, the “equivalent” strain based on the second invariant of a strain tensor is no longer an invariant. Indeed, the equivalent strains calculated using the total shear strain and that using the total principal strains differed as the intensity of deformation increased. The method based on matrix algebra is potentially useful in mathematical analysis and computer calculation of ECAD.

Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

2015-10-01

Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110-120 kHz), 1H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1H-1H homonuclear dipolar couplings and narrow 1H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) 1H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about 1H-1H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical information for a variety of solid systems that possess high proton density.

Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy, E-mail: ramamoor@umich.edu

2015-10-14

Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), {sup 1}H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong {sup 1}H–{sup 1}H homonuclear dipolar couplings and narrow {sup 1}H chemical shift (CS) ranges, which rendermore » it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) {sup 1}H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about {sup 1}H–{sup 1}H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical information for a variety of solid systems that possess high proton density.« less

Obtaining molecular and structural information from 13C-14N systems with 13C FIREMAT experiments.

PubMed

Strohmeier, Mark; Alderman, D W; Grant, David M

2002-04-01

The effect of dipolar coupling to 14N on 13C FIREMAT (five pi replicated magic angle turning) experiments is investigated. A method is developed for fitting the 13C FIREMAT FID employing the full theory to extract the 13C-14N dipolar and 13C chemical shift tensor information. The analysis requires prior knowledge of the electric field gradient (EFG) tensor at the 14N nucleus. In order to validate the method the analysis is done for the amino acids alpha-glycine, gamma-glycine, l-alanine, l-asparagine, and l-histidine on FIREMAT FIDs recorded at 13C frequencies of 50 and 100 MHz. The dipolar and chemical shift data obtained with this analysis are in very good agreement with the previous single-crystal 13C NMR results and neutron diffraction data on alpha-glycine, l-alanine, and l-asparagine. The values for gamma-glycine and l-histidine obtained with this new method are reported for the first time. The uncertainties in the EFG tensor on the resultant 13C chemical shift and dipolar tensor values are assessed. (c) 2002 Elsevier Science (USA).

The electric field gradient in natural iron-doped chrysoberyl Al2BeO4 and sinhalite MgAlBO4 single crystals

NASA Astrophysics Data System (ADS)

Lottermoser, Werner; Redhammer, Günther J.; Weber, Sven-Ulf; Litterst, Fred Jochen; Tippelt, Gerold; Dlugosz, Stephen; Bank, Hermann; Amthauer, Georg; Grodzicki, Michael

2011-12-01

This work reports on the evaluation of the electric field gradient (EFG) in natural chrysoberyl Al2BeO4 and sinhalite MgAlBO4 using two different procedures: (1) experimental, with single crystal Mössbauer spectroscopy (SCMBS) on the three principal sections of each sample and (2) a "fully quantitative" method with cluster molecular orbital calculations based on the density functional theory. Whereas the experimental and theoretical results for the EFG tensor are in quantitative agreement, the calculated isomer shifts and optical d-d-transitions exhibit systematic deviations from the measured values. These deviations indicate that the substitution of Al and Mg with iron should be accompanied by considerable local expansion of the coordination octahedra.

Raman scattering tensors in thymine molecule from an ab initio MO calculation

NASA Astrophysics Data System (ADS)

Tsuboi, Masamichi; Kumakura, Akiko; Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ushizawa, Koichi; Ueda, Toyotoshi

1997-03-01

Ab initio SCF MO calculations have been made of the thymine molecule for the permanent polarizability and the polarizability derivatives with respect to the normal coordinates. The latter correspond to the components of the Raman tensors, and each of these tensors was brought into a visualized form by a transformation of the tensor axes into the principal system. For a comparison with such computational findings, a polarized Raman spectroscopic measurement has been made of a single crystal of thymine with 488.0 nm excitation. For most of the in-plane vibrations, calculated tensors were found to be well correlated with the observed Raman scattering anisotropy. On the basis of such correlations, discussions are given as for the polarizability oscillations caused by the atomic displacements in the molecule.

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy

PubMed Central

Selent, Marcin; Nyman, Jonas; Roukala, Juho; Ilczyszyn, Marek; Oilunkaniemi, Raija; Bygrave, Peter J.; Laitinen, Risto; Jokisaari, Jukka

2017-01-01

Abstract An approach is presented for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o‐ and m‐fluorophenol, whose previously unknown clathrate structures have been studied by 129Xe NMR spectroscopy. The high sensitivity of the 129Xe chemical shift tensor to the chemical environment and shape of the crystalline cavity makes it ideal as a probe for porous materials. The experimental powder NMR spectra can be used to directly confirm or reject hypothetical crystal structures generated by computational prediction, whose chemical shift tensors have been simulated using density functional theory. For each fluorophenol isomer one predicted crystal structure was found, whose measured and computed chemical shift tensors agree within experimental and computational error margins and these are thus proposed as the true fluorophenol xenon clathrate structures. PMID:28111848

An Adaptive Shifted Power Method for Computing Generalized Tensor Eigenpairs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolda, Tamara G.; Mayo, Jackson R.

2014-12-11

Several tensor eigenpair definitions have been put forth in the past decade, but these can all be unified under generalized tensor eigenpair framework, introduced by Chang, Pearson, and Zhang [J. Math. Anal. Appl., 350 (2009), pp. 416--422]. Given mth-order, n-dimensional real-valued symmetric tensorsmore » $${\\mathscr{A}}$$ and $$\\boldsymbol{\\mathscr{B}}$$, the goal is to find $$\\lambda \\in \\mathbb{R}$$ and $$\\mathbf{x} \\in \\mathbb{R}^{n}, \\mathbf{x} \

Hydrogen bonds in betaine-acid (1:1) crystals revealed by Raman and 13C chemical shift tensors

NASA Astrophysics Data System (ADS)

Ilczyszyn, Marek; Ilczyszyn, Maria M.

2017-06-01

H-bonds of five betaine-acid (1:1) crystals are considered by analysis of tensors based on the Raman scissoring mode and 13C chemical shift of the betaine -CO1O2- carboxylate group. The leading structural factor in these systems is the strongest H-bond linking the betaine and the acidic moieties, (O1⋯H-O)com. The Raman and NMR tensors are strongly related to its character and to the R(O1⋯O)com distance. Very high molecular polarizability variation due to the scissoring vibration was found for the betaine-selenious acid crystal. The probable reason is modest network of H-bonds in this case and relatively high proton polarizability of these bonds.

Structural Assembly of Multidomain Proteins and Protein Complexes Guided by the Overall Rotational Diffusion Tensor

PubMed Central

Ryabov, Yaroslav; Fushman, David

2008-01-01

We present a simple and robust approach that uses the overall rotational diffusion tensor as a structural constraint for domain positioning in multidomain proteins and protein-protein complexes. This method offers the possibility to use NMR relaxation data for detailed structure characterization of such systems provided the structures of individual domains are available. The proposed approach extends the concept of using long-range information contained in the overall rotational diffusion tensor. In contrast to the existing approaches, we use both the principal axes and principal values of protein’s rotational diffusion tensor to determine not only the orientation but also the relative positioning of the individual domains in a protein. This is achieved by finding the domain arrangement in a molecule that provides the best possible agreement with all components of the overall rotational diffusion tensor derived from experimental data. The accuracy of the proposed approach is demonstrated for two protein systems with known domain arrangement and parameters of the overall tumbling: the HIV-1 protease homodimer and Maltose Binding Protein. The accuracy of the method and its sensitivity to domain positioning is also tested using computer-generated data for three protein complexes, for which the experimental diffusion tensors are not available. In addition, the proposed method is applied here to determine, for the first time, the structure of both open and closed conformations of Lys48-linked di-ubiquitin chain, where domain motions render impossible accurate structure determination by other methods. The proposed method opens new avenues for improving structure characterization of proteins in solution. PMID:17550252

The Kummer tensor density in electrodynamics and in gravity

NASA Astrophysics Data System (ADS)

Baekler, Peter; Favaro, Alberto; Itin, Yakov; Hehl, Friedrich W.

2014-10-01

Guided by results in the premetric electrodynamics of local and linear media, we introduce on 4-dimensional spacetime the new abstract notion of a Kummer tensor density of rank four, K. This tensor density is, by definition, a cubic algebraic functional of a tensor density of rank four T, which is antisymmetric in its first two and its last two indices: T=-T=-T. Thus, K∼T3, see Eq. (46). (i) If T is identified with the electromagnetic response tensor of local and linear media, the Kummer tensor density encompasses the generalized Fresnel wave surfaces for propagating light. In the reversible case, the wave surfaces turn out to be Kummer surfaces as defined in algebraic geometry (Bateman 1910). (ii) If T is identified with the curvature tensor R of a Riemann-Cartan spacetime, then K∼R3 and, in the special case of general relativity, K reduces to the Kummer tensor of Zund (1969). This K is related to the principal null directions of the curvature. We discuss the properties of the general Kummer tensor density. In particular, we decompose K irreducibly under the 4-dimensional linear group GL(4,R) and, subsequently, under the Lorentz group SO(1,3).

Dense lower crust elevates long-term earthquake rates in the New Madrid seismic zone

USGS Publications Warehouse

Levandowski, William Brower; Boyd, Oliver; Ramirez-Guzman, Leonardo

2016-01-01

Knowledge of the local state of stress is critical in appraising intraplate seismic hazard. Inverting earthquake moment tensors, we demonstrate that principal stress directions in the New Madrid seismic zone (NMSZ) differ significantly from those in the surrounding region. Faults in the NMSZ that are incompatible with slip in the regional stress field are favorably oriented relative to local stress. We jointly analyze seismic velocity, gravity, and topography to develop a 3-D crustal and upper mantle density model, revealing uniquely dense lower crust beneath the NMSZ. Finite element simulations then estimate the stress tensor due to gravitational body forces, which sums with regional stress. The anomalous lower crust both elevates gravity-derived stress at seismogenic depths in the NMSZ and rotates it to interfere more constructively with far-field stress, producing a regionally maximal deviatoric stress coincident with the highest concentration of modern seismicity. Moreover, predicted principal stress directions mirror variations (observed independently in moment tensors) at the NMSZ and across the region.

The instantaneous apparent resistivity tensor: a visualization scheme for LOTEM electric field measurements

NASA Astrophysics Data System (ADS)

Caldwell, T. Grant; Bibby, Hugh M.

1998-12-01

Long-offset transient electromagnetic (LOTEM) data have traditionally been represented as early- and late-time apparent resistivities. Time-varying electric field data recorded in a LOTEM survey made with multiple sources can be represented by an `instantaneous apparent resistivity tensor'. Three independent, coordinate-invariant, time-varying apparent resistivities can be derived from this tensor. For dipolar sources, the invariants are also independent of source orientation. In a uniform-resistivity half-space, the invariant given by the square root of the tensor determinant remains almost constant with time, deviating from the half-space resistivity by a maximum of 6 per cent. For a layered half-space, a distance-time pseudo-section of the determinant apparent resistivity produces an image of the layering beneath the measurement profile. As time increases, the instantaneous apparent resistivity tensor approaches the direct current apparent resistivity tensor. An approximate time-to-depth conversion can be achieved by integrating the diffusion depth formula with time, using the determinant apparent resistivity at each instant to represent the resistivity of the conductive medium. Localized near-surface inhomogeneities produce shifts in the time-domain apparent resistivity sounding curves that preserve the gradient, analogous to static shifts seen in magnetotelluric soundings. Instantaneous apparent resistivity tensors calculated for 3-D resistivity models suggest that profiles of LOTEM measurements across a simple 3-D structure can be used to create an image that reproduces the main features of the subsurface resistivity. Where measurements are distributed over an area, maps of the tensor invariants can be made into a sequence of images, which provides a way of `time slicing' down through the target structure.

Investigating the Vanadium Environments in Hydroxylamido V(V) Dipicolinate Complexes Using 51V NMR Spectroscopy and Density Functional Theory

PubMed Central

Ooms, Kristopher J.; Bolte, Stephanie E.; Smee, Jason J.; Baruah, Bharat; Crans, Debbie C.; Polenova, Tatyana

2014-01-01

Using 51V magic angle spinning solid-state NMR, SSNMR, spectroscopy and quantum chemical DFT calculations we have characterized the chemical shift and quadrupolar coupling parameters of a series of 8 hydroxylamido vanadium(V) dipicolinate complexes of the general formula VO(dipic)(ONR1R2)(H2O) where R1 and R2 can be H, CH3, or CH2CH3. This class of vanadium compounds was chosen for investigation because of their seven coordinate vanadium atom, a geometry for which there is limited 51V SSNMR data. Furthermore, a systematic series of compounds with different electronic properties are available and allows for the effects of ligand substitution on the NMR parameters to be studied. The quadrupolar coupling constants, CQ, are small, 3.0 to 3.9 MHz, but exhibit variations as a function of the ligand substitution. The chemical shift tensors in the solid state are sensitive to changes in both the hydroxylamide substituent and the dipic ligand, a sensitivity which is not observed for isotropic chemical shifts in solution. The chemical shift tensors span approximately 1000 ppm, and are nearly axially symmetric. Based on DFT calculations of the chemical shift tensors, one of the largest contributors to the magnetic shielding anisotropy is an occupied molecular orbital with significant vanadium dz2 character along the V=O bond. PMID:17902653

Low temperature EPR investigation of Co2+ ion doped into rutile TiO2 single crystal: Experiments and simulations

NASA Astrophysics Data System (ADS)

Zerentürk, A.; Açıkgöz, M.; Kazan, S.; Yıldız, F.; Aktaş, B.

2017-02-01

In this paper, we present the results of X-band EPR spectra of Co2+ ion doped rutile (TiO2) which is one of the most promising memristor material. We obtained the angular variation of spectra in three mutually perpendicular planes at liquid helium (7-13 K) temperatures. Since the impurity ions have ½ effective spin and 7/2 nuclear spin, a relatively simple spin Hamiltonian containing only electronic Zeeman and hyperfine terms was utilized. Two different methods were used in theoretical analysis. Firstly, a linear regression analysis of spectra based on perturbation theory was studied. However, this approach is not sufficient for analyzing Co+2 spectra and leads to complex eigenvectors for G and A tensors due to large anisotropy of eigenvalues. Therefore, all spectra were analyzed again with exact diagonalization of spin Hamiltonian and the high accuracy eigenvalues and eigenvectors of G and A tensors were obtained by taking into account the effect of small sample misalignment from the exact crystallographic planes due to experimental conditions. Our results show that eigen-axes of g and A tensors are parallel to crystallographic directions. Hence, our EPR experiments proves that Co2+ ions substitute for Ti4+ ions in lattice. The obtained principal values of g tensor are gx=2.110(6), gy=5.890(2), gz=3.725(7) and principal values of hyperfine tensor are Ax=42.4, Ay=152.7, Az=26 (in 10-4/cm).

Explicit robust schemes for implementation of a class of principal value-based constitutive models: Theoretical development

NASA Technical Reports Server (NTRS)

Saleeb, A. F.; Arnold, S. M.

1991-01-01

The issue of developing effective and robust schemes to implement a class of the Ogden-type hyperelastic constitutive models is addressed. To this end, explicit forms for the corresponding material tangent stiffness tensors are developed, and these are valid for the entire deformation range; i.e., with both distinct as well as repeated principal-stretch values. Throughout the analysis the various implications of the underlying property of separability of the strain-energy functions are exploited, thus leading to compact final forms of the tensor expressions. In particular, this facilitated the treatment of complex cases of uncoupled volumetric/deviatoric formulations for incompressible materials. The forms derived are also amenable for use with symbolic-manipulation packages for systematic code generation.

Separation of variables in Maxwell equations in Plebański-Demiański spacetime

NASA Astrophysics Data System (ADS)

Frolov, Valeri P.; Krtouš, Pavel; KubizÅák, David

2018-05-01

A new method for separating variables in the Maxwell equations in four- and higher-dimensional Kerr-(A)dS spacetimes proposed recently by Lunin is generalized to any off-shell metric that admits a principal Killing-Yano tensor. The key observation is that Lunin's ansatz for the vector potential can be formulated in a covariant form—in terms of the principal tensor. In particular, focusing on the four-dimensional case we demonstrate separability of Maxwell's equations in the Kerr-NUT-(A)dS and the Plebański-Demiański family of spacetimes. The new method of separation of variables is quite different from the standard approach based on the Newman-Penrose formalism.

Kronecker-Basis-Representation Based Tensor Sparsity and Its Applications to Tensor Recovery.

PubMed

Xie, Qi; Zhao, Qian; Meng, Deyu; Xu, Zongben

2017-08-02

It is well known that the sparsity/low-rank of a vector/matrix can be rationally measured by nonzero-entries-number ($l_0$ norm)/nonzero- singular-values-number (rank), respectively. However, data from real applications are often generated by the interaction of multiple factors, which obviously cannot be sufficiently represented by a vector/matrix, while a high order tensor is expected to provide more faithful representation to deliver the intrinsic structure underlying such data ensembles. Unlike the vector/matrix case, constructing a rational high order sparsity measure for tensor is a relatively harder task. To this aim, in this paper we propose a measure for tensor sparsity, called Kronecker-basis-representation based tensor sparsity measure (KBR briefly), which encodes both sparsity insights delivered by Tucker and CANDECOMP/PARAFAC (CP) low-rank decompositions for a general tensor. Then we study the KBR regularization minimization (KBRM) problem, and design an effective ADMM algorithm for solving it, where each involved parameter can be updated with closed-form equations. Such an efficient solver makes it possible to extend KBR to various tasks like tensor completion and tensor robust principal component analysis. A series of experiments, including multispectral image (MSI) denoising, MSI completion and background subtraction, substantiate the superiority of the proposed methods beyond state-of-the-arts.

Comparative study of methods for recognition of an unknown person's action from a video sequence

NASA Astrophysics Data System (ADS)

Hori, Takayuki; Ohya, Jun; Kurumisawa, Jun

2009-02-01

This paper proposes a Tensor Decomposition Based method that can recognize an unknown person's action from a video sequence, where the unknown person is not included in the database (tensor) used for the recognition. The tensor consists of persons, actions and time-series image features. For the observed unknown person's action, one of the actions stored in the tensor is assumed. Using the motion signature obtained from the assumption, the unknown person's actions are synthesized. The actions of one of the persons in the tensor are replaced by the synthesized actions. Then, the core tensor for the replaced tensor is computed. This process is repeated for the actions and persons. For each iteration, the difference between the replaced and original core tensors is computed. The assumption that gives the minimal difference is the action recognition result. For the time-series image features to be stored in the tensor and to be extracted from the observed video sequence, the human body silhouette's contour shape based feature is used. To show the validity of our proposed method, our proposed method is experimentally compared with Nearest Neighbor rule and Principal Component analysis based method. Experiments using 33 persons' seven kinds of action show that our proposed method achieves better recognition accuracies for the seven actions than the other methods.

Hairy black hole solutions in U(1) gauge-invariant scalar-vector-tensor theories

NASA Astrophysics Data System (ADS)

Heisenberg, Lavinia; Tsujikawa, Shinji

2018-05-01

In U (1) gauge-invariant scalar-vector-tensor theories with second-order equations of motion, we study the properties of black holes (BH) on a static and spherically symmetric background. In shift-symmetric theories invariant under the shift of scalar ϕ → ϕ + c, we show the existence of new hairy BH solutions where a cubic-order scalar-vector interaction gives rise to a scalar hair manifesting itself around the event horizon. In the presence of a quartic-order interaction besides the cubic coupling, there are also regular BH solutions endowed with scalar and vector hairs.

Combining the boundary shift integral and tensor-based morphometry for brain atrophy estimation

NASA Astrophysics Data System (ADS)

Michalkiewicz, Mateusz; Pai, Akshay; Leung, Kelvin K.; Sommer, Stefan; Darkner, Sune; Sørensen, Lauge; Sporring, Jon; Nielsen, Mads

2016-03-01

Brain atrophy from structural magnetic resonance images (MRIs) is widely used as an imaging surrogate marker for Alzheimers disease. Their utility has been limited due to the large degree of variance and subsequently high sample size estimates. The only consistent and reasonably powerful atrophy estimation methods has been the boundary shift integral (BSI). In this paper, we first propose a tensor-based morphometry (TBM) method to measure voxel-wise atrophy that we combine with BSI. The combined model decreases the sample size estimates significantly when compared to BSI and TBM alone.

Iterative Tensor Voting for Perceptual Grouping of Ill-Defined Curvilinear Structures: Application to Adherens Junctions

PubMed Central

Loss, Leandro A.; Bebis, George; Parvin, Bahram

2012-01-01

In this paper, a novel approach is proposed for perceptual grouping and localization of ill-defined curvilinear structures. Our approach builds upon the tensor voting and the iterative voting frameworks. Its efficacy lies on iterative refinements of curvilinear structures by gradually shifting from an exploratory to an exploitative mode. Such a mode shifting is achieved by reducing the aperture of the tensor voting fields, which is shown to improve curve grouping and inference by enhancing the concentration of the votes over promising, salient structures. The proposed technique is applied to delineation of adherens junctions imaged through fluorescence microscopy. This class of membrane-bound macromolecules maintains tissue structural integrity and cell-cell interactions. Visually, it exhibits fibrous patterns that may be diffused, punctate and frequently perceptual. Besides the application to real data, the proposed method is compared to prior methods on synthetic and annotated real data, showing high precision rates. PMID:21421432

Dimensions of Attention Associated With the Microstructure of Corona Radiata White Matter.

PubMed

Stave, Elise A; De Bellis, Michael D; Hooper, Steven R; Woolley, Donald P; Chang, Suk Ki; Chen, Steven D

2017-04-01

Mirsky proposed a model of attention that included these dimensions: focus/execute, sustain, stabilize, encode, and shift. The neural correlates of these dimensions were investigated within corona radiata subregions in healthy youth. Diffusion tensor imaging and neuropsychological assessments were conducted in 79 healthy, right-handed youth aged 4-17 years. Diffusion tensor imaging maps were analyzed using standardized parcellation methods. Partial Pearson correlations between neuropsychological standardized scores, representing these attention dimensions, and diffusion tensor imaging measures of corona radiata subregions were calculated after adjusting for gender and IQ. Significant correlations were found between the focus/execute, sustain, stabilize, and shift dimensions and imaging metrics in hypothesized corona radiata subregions. Results suggest that greater microstructural white matter integrity of the corona radiata is partly associated with attention across 4 attention dimensions. Findings suggest that white matter microstructure of the corona radiata is a neural correlate of several, but not all, attention dimensions.

Dimensions of Attention Associated with the Microstructure of Corona Radiata White Matter

PubMed Central

Stave, Elise A.; Hooper, Stephen R.; Woolley, Donald P.; Chang, Suk Ki; Chen, Steven D.

2016-01-01

Mirsky proposed a model of attention that included these dimensions: focus/execute, sustain, stabilize, encode, and shift. The neural correlates of these dimensions were investigated within corona radiate subregions in healthy youth. Diffusion tensor imaging and neuropsychological assessments were conducted in 79 healthy, right-handed youth aged 4–17 years. Diffusion tensor imaging maps were analyzed using standardized parcellation methods. Partial Pearson correlations between neuropsychological standardized scores, representing these attention dimensions, and diffusion tensor imaging measures of corona radiate subregions were calculated after adjusting for gender and IQ. Significant correlations were found between the focus/execute, sustain, stabilize and shift dimensions and imaging metrics in hypothesized corona radiate subregions. Results suggest that greater microstructural white matter integrity of the corona radiata is partly associated with attention across four attention dimensions. Findings suggest that white matter microstructure of the corona radiata is a neural correlate of several, but not all, attention dimensions. PMID:28090797

Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4.

PubMed

Mondal, Arobendo; Kaupp, Martin

2018-04-05

A novel protocol to compute and analyze NMR chemical shifts for extended paramagnetic solids, accounting comprehensively for Fermi-contact (FC), pseudocontact (PC), and orbital shifts, is reported and applied to the important lithium ion battery cathode materials LiFePO 4 and LiCoPO 4 . Using an EPR-parameter-based ansatz, the approach combines periodic (hybrid) DFT computation of hyperfine and orbital-shielding tensors with an incremental cluster model for g- and zero-field-splitting (ZFS) D-tensors. The cluster model allows the use of advanced multireference wave function methods (such as CASSCF or NEVPT2). Application of this protocol shows that the 7 Li shifts in the high-voltage cathode material LiCoPO 4 are dominated by spin-orbit-induced PC contributions, in contrast with previous assumptions, fundamentally changing interpretations of the shifts in terms of covalency. PC contributions are smaller for the 7 Li shifts of the related LiFePO 4 , where FC and orbital shifts dominate. The 31 P shifts of both materials finally are almost pure FC shifts. Nevertheless, large ZFS contributions can give rise to non-Curie temperature dependences for both 7 Li and 31 P shifts.

Solid-state (185/187)Re NMR and GIPAW DFT study of perrhenates and Re2(CO)10: chemical shift anisotropy, NMR crystallography, and a metal-metal bond.

PubMed

Widdifield, Cory M; Perras, Frédéric A; Bryce, David L

2015-04-21

Advances in solid-state nuclear magnetic resonance (SSNMR) methods, such as dynamic nuclear polarization (DNP), intricate pulse sequences, and increased applied magnetic fields, allow for the study of systems which even very recently would be impractical. However, SSNMR methods using certain quadrupolar probe nuclei (i.e., I > 1/2), such as (185/187)Re remain far from fully developed due to the exceedingly strong interaction between the quadrupole moment of these nuclei and local electric field gradients (EFGs). We present a detailed high-field (B0 = 21.1 T) experimental SSNMR study on several perrhenates (KReO4, AgReO4, Ca(ReO4)2·2H2O), as well as ReO3 and Re2(CO)10. We propose solid ReO3 as a new rhenium SSNMR chemical shift standard due to its reproducible and sharp (185/187)Re NMR resonances. We show that for KReO4, previously poorly understood high-order quadrupole-induced effects (HOQIE) on the satellite transitions can be used to measure the EFG tensor asymmetry (i.e., ηQ) to nearly an order-of-magnitude greater precision than competing SSNMR and nuclear quadrupole resonance (NQR) approaches. Samples of AgReO4 and Ca(ReO4)2·2H2O enable us to comment on the effects of counter-ions and hydration upon Re(vii) chemical shifts. Calcium-43 and (185/187)Re NMR tensor parameters allow us to conclude that two proposed crystal structures for Ca(ReO4)2·2H2O, which would be considered as distinct, are in fact the same structure. Study of Re2(CO)10 provides insights into the effects of Re-Re bonding on the rhenium NMR tensor parameters and rhenium oxidation state on the Re chemical shift value. As overtone NQR experiments allowed us to precisely measure the (185/187)Re EFG tensor of Re2(CO)10, we were able to measure rhenium chemical shift anisotropy (CSA) for the first time in a powdered sample. Experimental observations are supported by gauge-including projector augmented-wave (GIPAW) density functional theory (DFT) calculations, with NMR tensor calculations also provided for NH4ReO4, NaReO4 and RbReO4. These calculations are able to reproduce many of the experimental trends in rhenium δiso values and EFG tensor magnitudes. Using KReO4 as a prototypical perrhenate-containing system, we establish a correlation between the tetrahedral shear strain parameter (|ψ|) and the nuclear electric quadrupolar coupling constant (CQ), which enables the refinement of the structure of ND4ReO4. Shortcomings in traditional DFT approaches, even when including relativistic effects via the zeroth-order regular approximation (ZORA), for calculating rhenium NMR tensor parameters are identified for Re2(CO)10.

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides

NASA Astrophysics Data System (ADS)

Panday, Suman Raj; Fregoso, Benjamin M.

2017-11-01

The two-dimensional ferroelectrics GeS, GeSe, SnS and SnSe are expected to have large spontaneous in-plane electric polarization and enhanced shift-current response. Using density functional methods, we show that these materials also exhibit the largest effective second harmonic generation reported so far. It can reach magnitudes up to 10~nm~V-1 which is about an order of magnitude larger than that of prototypical GaAs. To rationalize this result we model the optical response with a simple one-dimensional two-band model along the spontaneous polarization direction. Within this model the second-harmonic generation tensor is proportional to the shift-current response tensor. The large shift current and second harmonic responses of GeS, GeSe, SnS and SnSe make them promising non-linear materials for optoelectronic applications.

Tensor Galileons and gravity

NASA Astrophysics Data System (ADS)

Chatzistavrakidis, Athanasios; Khoo, Fech Scen; Roest, Diederik; Schupp, Peter

2017-03-01

The particular structure of Galileon interactions allows for higher-derivative terms while retaining second order field equations for scalar fields and Abelian p-forms. In this work we introduce an index-free formulation of these interactions in terms of two sets of Grassmannian variables. We employ this to construct Galileon interactions for mixed-symmetry tensor fields and coupled systems thereof. We argue that these tensors are the natural generalization of scalars with Galileon symmetry, similar to p-forms and scalars with a shift-symmetry. The simplest case corresponds to linearised gravity with Lovelock invariants, relating the Galileon symmetry to diffeomorphisms. Finally, we examine the coupling of a mixed-symmetry tensor to gravity, and demonstrate in an explicit example that the inclusion of appropriate counterterms retains second order field equations.

The role of tensor force in heavy-ion fusion dynamics

NASA Astrophysics Data System (ADS)

Guo, Lu; Simenel, Cédric; Shi, Long; Yu, Chong

2018-07-01

The tensor force is implemented into the time-dependent Hartree-Fock (TDHF) theory so that both exotic and stable collision partners, as well as their dynamics in heavy-ion fusion, can be described microscopically. The role of tensor force on fusion dynamics is systematically investigated for 40Ca +40Ca , 40Ca +48Ca , 48Ca +48Ca , 48Ca +56Ni , and 56Ni +56Ni reactions which vary by the total number of spin-unsaturated magic numbers in target and projectile. A notable effect on fusion barriers and cross sections is observed by the inclusion of tensor force. The origin of this effect is analyzed. The influence of isoscalar and isovector tensor terms is investigated with the TIJ forces. These effects of tensor force in fusion dynamics are essentially attributed to the shift of low-lying vibration states of colliding partners and nucleon transfer in the asymmetric reactions. Our calculations of above-barrier fusion cross sections also show that tensor force does not significantly affect the dynamical dissipation at near-barrier energies.

From orientation to magnitudes in paleostress determinations using fault slip data

NASA Astrophysics Data System (ADS)

Angelier, Jacques

Determinations of reduced stress tensors using fault slip data yield the orientation of principal stress axes and the ratio Φ of the differences between principal stress magnitudes. The use of rupture and friction laws allows determination of the two remaining unknowns, that is, the reconstruction of the complete stress tensor. Taking into account the depth of overburden brings an additional constraint. The method is applied and discussed in the case of the Hoover Dam site (western U.S.A.), where large data sets and rock mechanics information are available. Differences between intact sample and rock mass properties account for apparent disagreements between paleostress levels determined in similar tectonic environments. Pore pressure plays an important role; where information about pore pressure is absent, zero and hydrostatic pore pressure cases should be considered as limits.

Iterative tensor voting for perceptual grouping of ill-defined curvilinear structures.

PubMed

Loss, Leandro A; Bebis, George; Parvin, Bahram

2011-08-01

In this paper, a novel approach is proposed for perceptual grouping and localization of ill-defined curvilinear structures. Our approach builds upon the tensor voting and the iterative voting frameworks. Its efficacy lies on iterative refinements of curvilinear structures by gradually shifting from an exploratory to an exploitative mode. Such a mode shifting is achieved by reducing the aperture of the tensor voting fields, which is shown to improve curve grouping and inference by enhancing the concentration of the votes over promising, salient structures. The proposed technique is validated on delineating adherens junctions that are imaged through fluorescence microscopy. However, the method is also applicable for screening other organisms based on characteristics of their cell wall structures. Adherens junctions maintain tissue structural integrity and cell-cell interactions. Visually, they exhibit fibrous patterns that may be diffused, heterogeneous in fluorescence intensity, or punctate and frequently perceptual. Besides the application to real data, the proposed method is compared to prior methods on synthetic and annotated real data, showing high precision rates.

High Resolution Global Topography of Eros from NEAR Imaging and LIDAR Data

NASA Technical Reports Server (NTRS)

Gaskell, Robert W.; Konopliv, A.; Barnouin-Jha, O.; Scheeres, D.

2006-01-01

Principal Data Products: Ensemble of L-maps from SPC, Spacecraft state, Asteroid pole and rotation. Secondary Products: Global topography model, inertia tensor, gravity. Composite high resolution topography. Three dimensional image maps.

Improving sensitivity to magnetic fields and electric dipole moments by using measurements of individual magnetic sublevels

NASA Astrophysics Data System (ADS)

Tang, Cheng; Zhang, Teng; Weiss, David S.

2018-03-01

We explore ways to use the ability to measure the populations of individual magnetic sublevels to improve the sensitivity of magnetic field measurements and measurements of atomic electric dipole moments (EDMs). When atoms are initialized in the m =0 magnetic sublevel, the shot-noise-limited uncertainty of these measurements is 1 /√{2 F (F +1 ) } smaller than that of a Larmor precession measurement. When the populations in the even (or odd) magnetic sublevels are combined, we show that these measurements are independent of the tensor Stark shift and the second order Zeeman shift. We discuss the complicating effect of a transverse magnetic field and show that when the ratio of the tensor Stark shift to the transverse magnetic field is sufficiently large, an EDM measurement with atoms initialized in the superposition of the stretched states can reach the optimal sensitivity.

Mechanical signals in plant development: a new method for single cell studies

NASA Technical Reports Server (NTRS)

Lynch, T. M.; Lintilhac, P. M.

1997-01-01

Cell division, which is critical to plant development and morphology, requires the orchestration of hundreds of intracellular processes. In the end, however, cells must make critical decisions, based on a discrete set of mechanical signals such as stress, strain, and shear, to divide in such a way that they will survive the mechanical loads generated by turgor pressure and cell enlargement within the growing tissues. Here we report on a method whereby tobacco protoplasts swirled into a 1.5% agarose entrapment medium will survive and divide. The application of a controlled mechanical load to agarose blocks containing protoplasts orients the primary division plane of the embedded cells. Photoelastic analysis of the agarose entrapment medium can identify the lines of principal stress within the agarose, confirming the hypothesis that cells divide either parallel or perpendicular to the principal stress tensors. The coincidence between the orientation of the new division wall and the orientation of the principal stress tensors suggests that the perception of mechanical stress is a characteristic of individual plant cells. The ability of a cell to determine a shear-free orientation for a new partition wall may be related to the applied load through the deformation of the matrix material. In an isotropic matrix a uniaxial load will produce a rotationally symmetric strain field, which will define a shear-free plane. Where high stress intensities combine with the loading geometry to produce multiaxial loads there will be no axis of rotational symmetry and hence no shear free plane. This suggests that two mechanisms may be orienting the division plane, one a mechanism that works in rotationally symmetrical fields, yielding divisions perpendicular to the compressive tensor, parallel to the long axis of the cell, and one in asymmetric fields, yielding divisions parallel to the short axis of the cell and the compressive tensor.

Robust estimation of adaptive tensors of curvature by tensor voting.

PubMed

Tong, Wai-Shun; Tang, Chi-Keung

2005-03-01

Although curvature estimation from a given mesh or regularly sampled point set is a well-studied problem, it is still challenging when the input consists of a cloud of unstructured points corrupted by misalignment error and outlier noise. Such input is ubiquitous in computer vision. In this paper, we propose a three-pass tensor voting algorithm to robustly estimate curvature tensors, from which accurate principal curvatures and directions can be calculated. Our quantitative estimation is an improvement over the previous two-pass algorithm, where only qualitative curvature estimation (sign of Gaussian curvature) is performed. To overcome misalignment errors, our improved method automatically corrects input point locations at subvoxel precision, which also rejects outliers that are uncorrectable. To adapt to different scales locally, we define the RadiusHit of a curvature tensor to quantify estimation accuracy and applicability. Our curvature estimation algorithm has been proven with detailed quantitative experiments, performing better in a variety of standard error metrics (percentage error in curvature magnitudes, absolute angle difference in curvature direction) in the presence of a large amount of misalignment noise.

The exponentiated Hencky-logarithmic strain energy. Part II: Coercivity, planar polyconvexity and existence of minimizers

NASA Astrophysics Data System (ADS)

Neff, Patrizio; Lankeit, Johannes; Ghiba, Ionel-Dumitrel; Martin, Robert; Steigmann, David

2015-08-01

We consider a family of isotropic volumetric-isochoric decoupled strain energies based on the Hencky-logarithmic (true, natural) strain tensor log U, where μ > 0 is the infinitesimal shear modulus, is the infinitesimal bulk modulus with the first Lamé constant, are dimensionless parameters, is the gradient of deformation, is the right stretch tensor and is the deviatoric part (the projection onto the traceless tensors) of the strain tensor log U. For small elastic strains, the energies reduce to first order to the classical quadratic Hencky energy which is known to be not rank-one convex. The main result in this paper is that in plane elastostatics the energies of the family are polyconvex for , extending a previous finding on its rank-one convexity. Our method uses a judicious application of Steigmann's polyconvexity criteria based on the representation of the energy in terms of the principal invariants of the stretch tensor U. These energies also satisfy suitable growth and coercivity conditions. We formulate the equilibrium equations, and we prove the existence of minimizers by the direct methods of the calculus of variations.

Chemical shift and electric field gradient tensors for the amide and carboxyl hydrogens in the model peptide N-acetyl-D,L-valine. Single-crystal deuterium NMR study.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerald, R. E., II; Bernhard, T.; Haeberlen, U.

1993-01-01

Solid-state NMR spectroscopy is well established as a method for describing molecular structure with resolution on the atomic scale. Many of the NMR observables result from anisotropic interactions between the nuclear spin and its environment. These observables can be described by second-rank tensors. For example, the eigenvalues of the traceless symmetric part of the hydrogen chemical shift (CS) tensor provide information about the strength of inter- or intramolecular hydrogen bonding. On the other hand, the eigenvectors of the deuterium electric field gradient (EFG) tensor give deuteron/proton bond directions with an accuracy rivalled only by neutron diffraction. In this paper themore » authors report structural information of this type for the amide and carboxyl hydrogen sites in a single crystal of the model peptide N-acetyl-D,L-valine (NAV). They use deuterium NMR to infer both the EFG and CS tensors at the amide and carboxyl hydrogen sites in NAV. Advantages of this technique over multiple-pulse proton NMR are that it works in the presence of {sup 14}N spins which are very hard to decouple from protons and that additional information in form of the EFG tensors can be derived. The change in the CS and EFG tensors upon exchange of a deuteron for a proton (the isotope effect) is anticipated to be very small; the effect on the CS tensors is certainly smaller than the experimental errors. NAV has served as a model peptide before in a variety of NMR studies, including those concerned with developing solid-state NMR spectroscopy as a method for determining the structure of proteins. NMR experiments on peptide or protein samples which are oriented in at least one dimension can provide important information about the three-dimensional structure of the peptide or the protein. In order to interpret the NMR data in terms of the structure of the polypeptide, the relationship of the CS and EFG tensors to the local symmetry elements of an amino acide, e.g., the peptide plane, is essential. The main purpose of this work is to investigate this relationship for the amide hydrogen CS tensor. The amide hydrogen CS tensor will also provide orientational information for peptide bonds in proteins complementary to that from the nitrogen CS and EFG tensors and the nitrogen-hydrogen heteronuclear dipole-dipole coupling which have been used previously to determine protein structures by solid-state NMR spectroscopy. This information will be particularly valuable because the amide hydrogen CS tensor is not axially symmetric. In addition, the use of the amide hydrogen CS interaction in high-field solid-state NMR experiments will increase the available resolution among peptide sites.« less

Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

PubMed

Mytsyk, Bogdan; Demyanyshyn, Natalya; Erba, Alessandro; Shut, Viktor; Mozzharov, Sergey; Kost, Yaroslav; Mys, Oksana; Vlokh, Rostyslav

2017-12-01

For the first time, to the best of our knowledge, we have experimentally determined all of the components of the piezo-optic tensor for monoclinic crystals. This has been implemented on a specific example of triglycine sulfate crystals. Based on the results obtained, the complete elasto-optic tensor has been calculated. Acousto-optic figures of merit (AOFMs) have been estimated for the case of acousto-optic interaction occurring in the principal planes of the optical indicatrix ellipsoid and for geometries in which the highest elasto-optic coefficients are involved as effective parameters. It has been found that the highest AOFM value is equal to 6.8×10 -15   s 3 /kg for the case of isotropic acousto-optic interaction with quasi-longitudinal acoustic waves in the principal planes. This AOFM is higher than the corresponding values typical for canonic acousto-optic materials, which are transparent in the deep ultraviolet spectral range.

Spatial Mapping of Translational Diffusion Coefficients Using Diffusion Tensor Imaging: A Mathematical Description

PubMed Central

SHETTY, ANIL N.; CHIANG, SHARON; MALETIC-SAVATIC, MIRJANA; KASPRIAN, GREGOR; VANNUCCI, MARINA; LEE, WESLEY

2016-01-01

In this article, we discuss the theoretical background for diffusion weighted imaging and diffusion tensor imaging. Molecular diffusion is a random process involving thermal Brownian motion. In biological tissues, the underlying microstructures restrict the diffusion of water molecules, making diffusion directionally dependent. Water diffusion in tissue is mathematically characterized by the diffusion tensor, the elements of which contain information about the magnitude and direction of diffusion and is a function of the coordinate system. Thus, it is possible to generate contrast in tissue based primarily on diffusion effects. Expressing diffusion in terms of the measured diffusion coefficient (eigenvalue) in any one direction can lead to errors. Nowhere is this more evident than in white matter, due to the preferential orientation of myelin fibers. The directional dependency is removed by diagonalization of the diffusion tensor, which then yields a set of three eigenvalues and eigenvectors, representing the magnitude and direction of the three orthogonal axes of the diffusion ellipsoid, respectively. For example, the eigenvalue corresponding to the eigenvector along the long axis of the fiber corresponds qualitatively to diffusion with least restriction. Determination of the principal values of the diffusion tensor and various anisotropic indices provides structural information. We review the use of diffusion measurements using the modified Stejskal–Tanner diffusion equation. The anisotropy is analyzed by decomposing the diffusion tensor based on symmetrical properties describing the geometry of diffusion tensor. We further describe diffusion tensor properties in visualizing fiber tract organization of the human brain. PMID:27441031

Seismic velocity structure and microearthquake source properties at The Geysers, California, geothermal area

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Connell, D.R.

1986-12-01

The method of progressive hypocenter-velocity inversion has been extended to incorporate S-wave arrival time data and to estimate S-wave velocities in addition to P-wave velocities. S-wave data to progressive inversion does not completely eliminate hypocenter-velocity tradeoffs, but they are substantially reduced. Results of a P and S-wave progressive hypocenter-velocity inversion at The Geysers show that the top of the steam reservoir is clearly defined by a large decrease of V/sub p//V/sub s/ at the condensation zone-production zone contact. The depth interval of maximum steam production coincides with minimum observed V/sub p//V/sub s/, and V/sub p//V/sub s/ increses below the shallowmore » primary production zone suggesting that reservoir rock becomes more fluid saturated. The moment tensor inversion method was applied to three microearthquakes at The Geysers. Estimated principal stress orientations were comparable to those estimated using P-wave firstmotions as constraints. Well constrained principal stress orientations were obtained for one event for which the 17 P-first motions could not distinguish between normal-slip and strike-slip mechanisms. The moment tensor estimates of principal stress orientations were obtained using far fewer stations than required for first-motion focal mechanism solutions. The three focal mechanisms obtained here support the hypothesis that focal mechanisms are a function of depth at The Geysers. Progressive inversion as developed here and the moment tensor inversion method provide a complete approach for determining earthquake locations, P and S-wave velocity structure, and earthquake source mechanisms.« less

Quantitative analysis of hypertrophic myocardium using diffusion tensor magnetic resonance imaging

PubMed Central

Tran, Nicholas; Giannakidis, Archontis; Gullberg, Grant T.; Seo, Youngho

2016-01-01

Abstract. Systemic hypertension is a causative factor in left ventricular hypertrophy (LVH). This study is motivated by the potential to reverse or manage the dysfunction associated with structural remodeling of the myocardium in this pathology. Using diffusion tensor magnetic resonance imaging, we present an analysis of myocardial fiber and laminar sheet orientation in ex vivo hypertrophic (6 SHR) and normal (5 WKY) rat hearts using the covariance of the diffusion tensor. First, an atlas of normal cardiac microstructure was formed using the WKY b0 images. Then, the SHR and WKY b0 hearts were registered to the atlas. The acquired deformation fields were applied to the SHR and WKY heart tensor fields followed by the preservation of principal direction (PPD) reorientation strategy. A mean tensor field was then formed from the registered WKY tensor images. Calculating the covariance of the registered tensor images about this mean for each heart, the hypertrophic myocardium exhibited significantly increased myocardial fiber derangement (p=0.017) with a mean dispersion of 38.7 deg, and an increased dispersion of the laminar sheet normal (p=0.030) of 54.8 deg compared with 34.8 deg and 51.8 deg, respectively, in the normal hearts. Results demonstrate significantly altered myocardial fiber and laminar sheet structure in rats with hypertensive LVH. PMID:27872872

Revisiting HgCl 2: A solution- and solid-state 199Hg NMR and ZORA-DFT computational study

NASA Astrophysics Data System (ADS)

Taylor, R. E.; Carver, Colin T.; Larsen, Ross E.; Dmitrenko, Olga; Bai, Shi; Dybowski, C.

2009-07-01

The 199Hg chemical-shift tensor of solid HgCl 2 was determined from spectra of polycrystalline materials, using static and magic-angle spinning (MAS) techniques at multiple spinning frequencies and field strengths. The chemical-shift tensor of solid HgCl 2 is axially symmetric ( η = 0) within experimental error. The 199Hg chemical-shift anisotropy (CSA) of HgCl 2 in a frozen solution in dimethylsulfoxide (DMSO) is significantly smaller than that of the solid, implying that the local electronic structure in the solid is different from that of the material in solution. The experimental chemical-shift results (solution and solid state) are compared with those predicted by density functional theory (DFT) calculations using the zeroth-order regular approximation (ZORA) to account for relativistic effects. 199Hg spin-lattice relaxation of HgCl 2 dissolved in DMSO is dominated by a CSA mechanism, but a second contribution to relaxation arises from ligand exchange. Relaxation in the solid state is independent of temperature, suggesting relaxation by paramagnetic impurities or defects.

Alignments of the galaxies in and around the Virgo cluster with the local velocity shear

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Jounghun; Rey, Soo Chang; Kim, Suk, E-mail: jounghun@astro.snu.ac.kr

2014-08-10

Observational evidence is presented for the alignment between the cosmic sheet and the principal axis of the velocity shear field at the position of the Virgo cluster. The galaxies in and around the Virgo cluster from the Extended Virgo Cluster Catalog that was recently constructed by Kim et al. are used to determine the direction of the local sheet. The peculiar velocity field reconstructed from the Sloan Digital Sky Survey Data Release 7 is analyzed to estimate the local velocity shear tensor at the Virgo center. Showing first that the minor principal axis of the local velocity shear tensor ismore » almost parallel to the direction of the line of sight, we detect a clear signal of alignment between the positions of the Virgo satellites and the intermediate principal axis of the local velocity shear projected onto the plane of the sky. Furthermore, the dwarf satellites are found to appear more strongly aligned than their normal counterparts, which is interpreted as an indication of the following. (1) The normal satellites and the dwarf satellites fall in the Virgo cluster preferentially along the local filament and the local sheet, respectively. (2) The local filament is aligned with the minor principal axis of the local velocity shear while the local sheet is parallel to the plane spanned by the minor and intermediate principal axes. Our result is consistent with the recent numerical claim that the velocity shear is a good tracer of the cosmic web.« less

GIPAW (gauge including projected augmented wave) and local dynamics in 13C and 29Si solid state NMR: the study case of silsesquioxanes (RSiO1.5)8.

PubMed

Gervais, Christel; Bonhomme-Coury, Laure; Mauri, Francesco; Babonneau, Florence; Bonhomme, Christian

2009-08-28

Octameric silsesquioxanes (RSiO(1.5))(8) are versatile and interesting nano building blocks, suitable for the synthesis of nanocomposites with controlled porosity. In this paper, we revisit the (29)Si and (13)C solid state NMR spectroscopy for this class of materials, by using GIPAW (gauge including projected augmented wave) first principles calculations [Pickard & Mauri, Phys. Rev. B, 2001, 63, 245101]. Full tensorial data, including the chemical shift anisotropies (CSA) and the absolute orientation of the corresponding principal axes systems (PAS), were calculated. Subsequent averaging of the calculated tensors (due to fast reorientation of the R groups around the Si-C bonds) allowed for the interpretation of the strong reduction of CSA and dipolar couplings for these derivatives. Good agreement was observed between the averaged calculated data and the experimental parameters. Interesting questions related to the interplay between X-ray crystallography and solid state NMR are raised and will be emphasized.

Multimodal imaging of language reorganization in patients with left temporal lobe epilepsy.

PubMed

Chang, Yu-Hsuan A; Kemmotsu, Nobuko; Leyden, Kelly M; Kucukboyaci, N Erkut; Iragui, Vicente J; Tecoma, Evelyn S; Kansal, Leena; Norman, Marc A; Compton, Rachelle; Ehrlich, Tobin J; Uttarwar, Vedang S; Reyes, Anny; Paul, Brianna M; McDonald, Carrie R

2017-07-01

This study explored the relationships among multimodal imaging, clinical features, and language impairment in patients with left temporal lobe epilepsy (LTLE). Fourteen patients with LTLE and 26 controls underwent structural MRI, functional MRI, diffusion tensor imaging, and neuropsychological language tasks. Laterality indices were calculated for each imaging modality and a principal component (PC) was derived from language measures. Correlations were performed among imaging measures, as well as to the language PC. In controls, better language performance was associated with stronger left-lateralized temporo-parietal and temporo-occipital activations. In LTLE, better language performance was associated with stronger right-lateralized inferior frontal, temporo-parietal, and temporo-occipital activations. These right-lateralized activations in LTLE were associated with right-lateralized arcuate fasciculus fractional anisotropy. These data suggest that interhemispheric language reorganization in LTLE is associated with alterations to perisylvian white matter. These concurrent structural and functional shifts from left to right may help to mitigate language impairment in LTLE. Copyright © 2017 Elsevier Inc. All rights reserved.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

First principles NMR calculations of phenylphosphinic acid C 6H 5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion

NASA Astrophysics Data System (ADS)

Gervais, C.; Coelho, C.; Azaı¨s, T.; Maquet, J.; Laurent, G.; Pourpoint, F.; Bonhomme, C.; Florian, P.; Alonso, B.; Guerrero, G.; Mutin, P. H.; Mauri, F.

2007-07-01

The complete set of NMR parameters for 17O enriched phenylphosphinic acid C 6H 5HP ∗O( ∗OH) is calculated from first principles by using the Gauge Including Projected Augmented Wave (GIPAW) approach [C.J. Pickard, F. Mauri, All-electron magnetic response with pseudopotentials: NMR chemical shifts, Phys. Rev. B 63 (2001) 245101/1-245101/13]. The analysis goes beyond the successful assignment of the spectra for all nuclei ( 1H, 13C, 17O, 31P), as: (i) the 1H CSA (chemical shift anisotropy) tensors (magnitude and orientation) have been interpreted in terms of H bonding and internuclear distances. (ii) CSA/dipolar local field correlation experiments have allowed the orientation of the direct P-H bond direction in the 31P CSA tensor to be determined. Experimental and calculated data were compared. (iii) The overestimation of the calculated 31P CSA has been explained by local molecular reorientation and confirmed by low temperature static 1H → 31P CP experiments.

Principal Killing strings in higher-dimensional Kerr-NUT-(A)dS spacetimes

NASA Astrophysics Data System (ADS)

Boos, Jens; Frolov, Valeri P.

2018-04-01

We construct special solutions of the Nambu-Goto equations for stationary strings in a general Kerr-NUT-(A)dS spacetime in any number of dimensions. This construction is based on the existence of explicit and hidden symmetries generated by the principal tensor which exists for these metrics. The characteristic property of these string configurations, which we call "principal Killing strings," is that they are stretched out from "infinity" to the horizon of the Kerr-NUT-(A)dS black hole and remain regular at the latter. We also demonstrate that principal Killing strings extract angular momentum from higher-dimensional rotating black holes and interpret this as the action of an asymptotic torque.

Constitutive equations of a tensorial model for strain-induced damage of metals based on three invariants

NASA Astrophysics Data System (ADS)

Tutyshkin, Nikolai D.; Lofink, Paul; Müller, Wolfgang H.; Wille, Ralf; Stahn, Oliver

2017-01-01

On the basis of the physical concepts of void formation, nucleation, and growth, generalized constitutive equations are formulated for a tensorial model of plastic damage in metals based on three invariants. The multiplicative decomposition of the metric transformation tensor and a thermodynamically consistent formulation of constitutive relations leads to a symmetric second-order damage tensor with a clear physical meaning. Its first invariant determines the damage related to plastic dilatation of the material due to growth of the voids. The second invariant of the deviatoric damage tensor is related to the change in void shape. The third invariant of the deviatoric tensor describes the impact of the stress state on damage (Lode angle), including the effect of rotating the principal axes of the stress tensor (Lode angle change). The introduction of three measures with related physical meaning allows for the description of kinetic processes of strain-induced damage with an equivalent parameter in a three-dimensional vector space, including the critical condition of ductile failure. Calculations were performed by using experimentally determined material functions for plastic dilatation and deviatoric strain at the mesoscale, as well as three-dimensional graphs for plastic damage of steel DC01. The constitutive parameter was determined from tests in tension, compression, and shear by using scanning electron microscopy, which allowed to vary the Lode angle over the full range of its values [InlineEquation not available: see fulltext.]. In order to construct the three-dimensional plastic damage curve for a range of triaxiality parameters -1 ≤ ST ≤ 1 and of Lode angles [InlineEquation not available: see fulltext.], we used our own, as well as systematized published experimental data. A comparison of calculations shows a significant effect of the third invariant (Lode angle) on equivalent damage. The measure of plastic damage, based on three invariants, can be useful for assessing the quality of metal mesostructure produced during metal forming processes. In many processes of metal sheet forming the material experiences, a non-proportional loading accompanied by rotating the principal axes of the stress tensor and a corresponding change of Lode angle.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms.

PubMed

Voigt, J; Knappe-Grüneberg, S; Gutkelch, D; Haueisen, J; Neuber, S; Schnabel, A; Burghoff, M

2015-05-01

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23 pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voigt, J.; Knappe-Grüneberg, S.; Gutkelch, D.

2015-05-15

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23more » pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.« less

Thermal properties of monoclinic KLu(WO4)2 as a promising solid state laser host.

PubMed

Silvestre, Oscar; Grau, Joan; Pujol, Maria Cinta; Massons, Jaume; Aguiló, Magdalena; Díaz, Francesc; Borowiec, Mieczyslaw T; Szewczyk, Andrzej; Gutowska, Maria U; Massot, Marta; Salazar, Agustín; Petrov, Valentin

2008-03-31

Thermal analysis of the monoclinic solid state laser host KLu(WO4)2 is presented. The specific heat was measured by the relaxation method in the temperature range from 1.9 to 385 K: its value at room temperature is 0.324 J/gK. The Debye temperature and the sound velocity amount to 303+/-3 K and 3734 m/s. The linear thermal expansion tensor was measured by X-ray powder diffraction from room temperature up to 773 K. The eigenvalues of this tensor are alpha'(11)=8.98 x 10(-6) K(-1), alpha'(22)=3.35 x 10(-6) K(-1), and alpha'(33)=16.72 x 10(-6) K(-1), with the maximum value in the a-b crystallographic plane, at 31.94 degrees from the N(g) principal optical axis. The thermal diffusivity and its anisotropy in the temperature range between 300 and 500 K were measured by the pyroelectric method to determine the thermal conductivity tensor. The eigenvalues of the thermal conductivity are kappa'(11)=2.95 Wm(-1)K(-1), kappa'(22)=2.36 Wm-1K-1, and kappa'(33)=4.06 Wm(-1)K(-1), with the maximum value along a direction again in the a-b crystallographic plane, at 40.75 degrees from the N(g) principal optical axis. Simulation of the temperature distribution in a bulk sample of KLu(WO4)2 with dimensions 3 x 3 x 3 mm(3) shows that pump and laser beam directions along the N(p) principal optical axis in terms of thermal effects are preferable because the propagation is along a quasi-isothermal path.

An improved two-dimensional depth-integrated flow equation for rough-walled fractures

NASA Astrophysics Data System (ADS)

Mallikamas, Wasin; Rajaram, Harihar

2010-08-01

We present the development of an improved 2-D flow equation for rough-walled fractures. Our improved equation accounts for the influence of midsurface tortuosity and the fact that the aperture normal to the midsurface is in general smaller than the vertical aperture. It thus improves upon the well-known Reynolds equation that is widely used for modeling flow in fractures. Unlike the Reynolds equation, our approach begins from the lubrication approximation applied in an inclined local coordinate system tangential to the fracture midsurface. The local flow equation thus obtained is rigorously transformed to an arbitrary global Cartesian coordinate system, invoking the concepts of covariant and contravariant transformations for vectors defined on surfaces. Unlike previously proposed improvements to the Reynolds equation, our improved flow equation accounts for tortuosity both along and perpendicular to a flow path. Our approach also leads to a well-defined anisotropic local transmissivity tensor relating the representations of the flux and head gradient vectors in a global Cartesian coordinate system. We show that the principal components of the transmissivity tensor and the orientation of its principal axes depend on the directional local midsurface slopes. In rough-walled fractures, the orientations of the principal axes of the local transmissivity tensor will vary from point to point. The local transmissivity tensor also incorporates the influence of the local normal aperture, which is uniquely defined at each point in the fracture. Our improved flow equation is a rigorous statement of mass conservation in any global Cartesian coordinate system. We present three examples of simple geometries to compare our flow equation to analytical solutions obtained using the exact Stokes equations: an inclined parallel plate, and circumferential and axial flows in an incomplete annulus. The effective transmissivities predicted by our flow equation agree very well with values obtained using the exact Stokes equations in all these cases. We discuss potential limitations of our depth-integrated equation, which include the neglect of convergence/divergence and the inaccuracies implicit in any depth-averaging process near sharp corners where the wall and midsurface curvatures are large.

Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

PubMed

Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

2004-09-22

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

Susceptibility Tensor Imaging (STI) of the Brain

PubMed Central

Li, Wei; Liu, Chunlei; Duong, Timothy Q.; van Zijl, Peter C.M.; Li, Xu

2016-01-01

Susceptibility tensor imaging (STI) is a recently developed MRI technique that allows quantitative determination of orientation-independent magnetic susceptibility parameters from the dependence of gradient echo signal phase on the orientation of biological tissues with respect to the main magnetic field. By modeling the magnetic susceptibility of each voxel as a symmetric rank-2 tensor, individual magnetic susceptibility tensor elements as well as the mean magnetic susceptibility (MMS) and magnetic susceptibility anisotropy (MSA) can be determined for brain tissues that would still show orientation dependence after conventional scalar-based quantitative susceptibility mapping (QSM) to remove such dependence. Similar to diffusion tensor imaging (DTI), STI allows mapping of brain white matter fiber orientations and reconstruction of 3D white matter pathways using the principal eigenvectors of the susceptibility tensor. In contrast to diffusion anisotropy, the main determinant factor of susceptibility anisotropy in brain white matter is myelin. Another unique feature of susceptibility anisotropy of white matter is its sensitivity to gadolinium-based contrast agents. Mechanistically, MRI-observed susceptibility anisotropy is mainly attributed to the highly ordered lipid molecules in myelin sheath. STI provides a consistent interpretation of the dependence of phase and susceptibility on orientation at multiple scales. This article reviews the key experimental findings and physical theories that led to the development of STI, its practical implementations, and its applications for brain research. PMID:27120169

Proposal for a biometrics of the cortical surface: a statistical method for relative surface distance metrics

NASA Astrophysics Data System (ADS)

Bookstein, Fred L.

1995-08-01

Recent advances in computational geometry have greatly extended the range of neuroanatomical questions that can be approached by rigorous quantitative methods. One of the major current challenges in this area is to describe the variability of human cortical surface form and its implications for individual differences in neurophysiological functioning. Existing techniques for representation of stochastically invaginated surfaces do not conduce to the necessary parametric statistical summaries. In this paper, following a hint from David Van Essen and Heather Drury, I sketch a statistical method customized for the constraints of this complex data type. Cortical surface form is represented by its Riemannian metric tensor and averaged according to parameters of a smooth averaged surface. Sulci are represented by integral trajectories of the smaller principal strains of this metric, and their statistics follow the statistics of that relative metric. The diagrams visualizing this tensor analysis look like alligator leather but summarize all aspects of cortical surface form in between the principal sulci, the reliable ones; no flattening is required.

Inversion of calcite twin data for paleostress orientations and magnitudes: A new technique tested and calibrated on numerically-generated and natural data

NASA Astrophysics Data System (ADS)

Parlangeau, Camille; Lacombe, Olivier; Schueller, Sylvie; Daniel, Jean-Marc

2018-01-01

The inversion of calcite twin data is a powerful tool to reconstruct paleostresses sustained by carbonate rocks during their geological history. Following Etchecopar's (1984) pioneering work, this study presents a new technique for the inversion of calcite twin data that reconstructs the 5 parameters of the deviatoric stress tensors from both monophase and polyphase twin datasets. The uncertainties in the parameters of the stress tensors reconstructed by this new technique are evaluated on numerically-generated datasets. The technique not only reliably defines the 5 parameters of the deviatoric stress tensor, but also reliably separates very close superimposed stress tensors (30° of difference in maximum principal stress orientation or switch between σ3 and σ2 axes). The technique is further shown to be robust to sampling bias and to slight variability in the critical resolved shear stress. Due to our still incomplete knowledge of the evolution of the critical resolved shear stress with grain size, our results show that it is recommended to analyze twin data subsets of homogeneous grain size to minimize possible errors, mainly those concerning differential stress values. The methodological uncertainty in principal stress orientations is about ± 10°; it is about ± 0.1 for the stress ratio. For differential stresses, the uncertainty is lower than ± 30%. Applying the technique to vein samples within Mesozoic limestones from the Monte Nero anticline (northern Apennines, Italy) demonstrates its ability to reliably detect and separate tectonically significant paleostress orientations and magnitudes from naturally deformed polyphase samples, hence to fingerprint the regional paleostresses of interest in tectonic studies.

Mapping Earth's electromagnetic dimensionality

NASA Astrophysics Data System (ADS)

Love, J. J.; Kelbert, A.; Bedrosian, P.

2017-12-01

The form of a magnetotelluric impedance tensor, obtained for a given geographic site through simultaneous measurement of geomagnetic and geoelectric field variation, is affected by electrical conductivity structure beneath the measurement site. Building on existing methods for characterizing the symmetry of magnetotelluric impedance tensors, a simple scalar measure is developed for measuring the (frequency dependent) proportion of the impedance tensor that is not just a one-dimensional (1D) function of depth ("non-1D-ness"). These measures are applied to nearly 1000 impedance tensors obtained during magnetotelluric surveys, those for the continental United States and obtained principally through the National Science Foundation's EarthScope project. Across geomagnetic/geoelectric variational periods ranging from 30 s to 3,000 s, corresponding to crustal and upper mantle depths, it is shown that local Earth structure is very often not simply 1D-depth-dependent - often less than 50% of magnetotelluric impedance is 1D. For selected variational frequencies, non-1D-ness is mapped and the relationship between electromagnetic dimensionality and known geological and tectonic structures is discussed. The importance of using realistic surface impedances to accurately evaluate magnetic-storm geoelectric hazards is emphasized.

Face Hallucination with Linear Regression Model in Semi-Orthogonal Multilinear PCA Method

NASA Astrophysics Data System (ADS)

Asavaskulkiet, Krissada

2018-04-01

In this paper, we propose a new face hallucination technique, face images reconstruction in HSV color space with a semi-orthogonal multilinear principal component analysis method. This novel hallucination technique can perform directly from tensors via tensor-to-vector projection by imposing the orthogonality constraint in only one mode. In our experiments, we use facial images from FERET database to test our hallucination approach which is demonstrated by extensive experiments with high-quality hallucinated color faces. The experimental results assure clearly demonstrated that we can generate photorealistic color face images by using the SO-MPCA subspace with a linear regression model.

Full moment tensors with uncertainties for the 2017 North Korea declared nuclear test and for a collocated, subsequent event

NASA Astrophysics Data System (ADS)

Alvizuri, C. R.; Tape, C.

2017-12-01

A seismic moment tensor is a 3×3 symmetric matrix that characterizes the far-field seismic radiation from a source, whether it be an earthquake, volcanic event, explosion. We estimate full moment tensors and their uncertainties for the North Korea declared nuclear test and for a collocated event that occurred eight minutes later. The nuclear test and the subsequent event occurred on September 3, 2017 at around 03:30 and 03:38 UTC time. We perform a grid search over the six-dimensional space of moment tensors, generating synthetic waveforms at each moment tensor grid point and then evaluating a misfit function between the observed and synthetic waveforms. The synthetic waveforms are computed using a 1-D structure model for the region; this approximation requires careful assessment of time shifts between data and synthetics, as well as careful choice of the bandpass for filtering. For each moment tensor we characterize its uncertainty in terms of waveform misfit, a probability function, and a confidence curve for the probability that the true moment tensor lies within the neighborhood of the optimal moment tensor. For each event we estimate its moment tensor using observed waveforms from all available seismic stations within a 2000-km radius. We use as much of the waveform as possible, including surface waves for all stations, and body waves above 1 Hz for some of the closest stations. Our preliminary magnitude estimates are Mw 5.1-5.3 for the first event and Mw 4.7 for the second event. Our results show a dominantly positive isotropic moment tensor for the first event, and a dominantly negative isotropic moment tensor for the subsequent event. As expected, the details of the probability density, waveform fit, and confidence curves are influenced by the structural model, the choice of filter frequencies, and the selection of stations.

Semistrict higher gauge theory

NASA Astrophysics Data System (ADS)

Jurčo, Branislav; Sämann, Christian; Wolf, Martin

2015-04-01

We develop semistrict higher gauge theory from first principles. In particular, we describe the differential Deligne cohomology underlying semistrict principal 2-bundles with connective structures. Principal 2-bundles are obtained in terms of weak 2-functors from the Čech groupoid to weak Lie 2-groups. As is demonstrated, some of these Lie 2-groups can be differentiated to semistrict Lie 2-algebras by a method due to Ševera. We further derive the full description of connective structures on semistrict principal 2-bundles including the non-linear gauge transformations. As an application, we use a twistor construction to derive superconformal constraint equations in six dimensions for a non-Abelian tensor multiplet taking values in a semistrict Lie 2-algebra.

Synchrotron X-ray diffraction investigations on strains in the oxide layer of an irradiated Zircaloy fuel cladding

NASA Astrophysics Data System (ADS)

Chollet, Mélanie; Valance, Stéphane; Abolhassani, Sousan; Stein, Gene; Grolimund, Daniel; Martin, Matthias; Bertsch, Johannes

2017-05-01

For the first time the microstructure of the oxide layer of a Zircaloy-2 cladding after 9 cycles of irradiation in a boiling water reactor has been analyzed with synchrotron micro-X-ray diffraction. Crystallographic strains of the monoclinic and to some extent of the tetragonal ZrO2 are depicted through the thick oxide layer. Thin layers of sub-oxide at the oxide-metal interface as found for autoclave-tested samples and described in the literature, have not been observed in this material maybe resulting from irradiation damage. Shifts of selected diffraction peaks of the monoclinic oxide show that the uniform strain produced during oxidation is orientated in the lattice and displays variations along the oxide layer. Diffraction peaks and their shifts from families of diffracting planes could be translated into a virtual tensor. This virtual tensor exhibits changes through the oxide layer passing by tensile or compressive components.

Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe.

PubMed

Hanni, Matti; Lantto, Perttu; Vaara, Juha

2011-08-14

Nuclear spin relaxation provides detailed dynamical information on molecular systems and materials. Here, first-principles modeling of the chemical shift anisotropy (CSA) relaxation time for the prototypic monoatomic (129)Xe gas is carried out, both complementing and predicting the results of NMR measurements. Our approach is based on molecular dynamics simulations combined with pre-parametrized ab initio binary nuclear shielding tensors, an "NMR force field". By using the Redfield relaxation formalism, the simulated CSA time correlation functions lead to spectral density functions that, for the first time, quantitatively determine the experimental spin-lattice relaxation times T(1). The quality requirements on both the Xe-Xe interaction potential and binary shielding tensor are investigated in the context of CSA T(1). Persistent dimers Xe(2) are found to be responsible for the CSA relaxation mechanism in the low-density limit of the gas, completely in line with the earlier experimental findings.

A no-hair theorem for stars in Horndeski theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehébel, A.; Babichev, E.; Charmousis, C., E-mail: antoine.lehebel@th.u-psud.fr, E-mail: eugeny.babichev@th.u-psud.fr, E-mail: christos.charmousis@th.u-psud.fr

We consider a generic scalar-tensor theory involving a shift-symmetric scalar field and minimally coupled matter fields. We prove that the Noether current associated with shift-symmetry vanishes in regular, spherically symmetric and static spacetimes. We use this fact to prove the absence of scalar hair for spherically symmetric and static stars in Horndeski and beyond theories. We carefully detail the validity of this no-hair theorem.

Topography of the chorda tympani nerve and the tensor tympani muscle in carnivores provides a new synapomorphy for Herpestidae (Carnivora, Mammalia).

PubMed

Ruf, Irina; Maier, Wolfgang

2010-05-01

The topographical relationship of the chorda tympani nerve (chorda tympani) to the tensor tympani muscle in the middle ear of carnivores provides new phylogenetic information. The examination of histological serial sections of 16 carnivore species representing most families revealed two distinct character states concerning the course of the chorda tympani: a hypotensoric state with the nerve running below the insertion tendon of the tensor tympani muscle, and an epitensoric state with the nerve running above the tendon. The shift from the plesiomorphic hypotensoric chorda tympani to the apomorphic epitensoric condition occurred once in carnivore phylogeny: Only in the herpestid species under study does the chorda tympani cross above the tensor tympani muscle. Therefore, we introduce the epitensoric pattern as a new synapomorphy for herpestids. Within the herpestids we find the following structural distinctions: Herpestes javanicus and Galerella sanguinea have a chorda tympani running in a sulcus directly above the insertion of the tensor tympani muscle, whereas in the eusocial herpestid species Suricata suricatta and Mungos mungo the chorda tympani lies far above the insertion of the muscle. (c) 2009 Wiley-Liss, Inc.

Aspects of the Antisymmetric Tensor Field

NASA Astrophysics Data System (ADS)

Lahiri, Amitabha

1991-02-01

With the possible exception of gravitation, fundamental interactions are generally described by theories of point particles interacting via massless gauge fields. Since the advent of string theories the picture of physical interaction has changed to accommodate one in which extended objects interact with each other. The generalization of the gauge theories to extended objects leads to theories of antisymmetric tensor fields. At scales corresponding to present-day laboratory experiments one expects to see only point particles, their interactions modified by the presence of antisymmetric tensor fields in the theory. Therefore, in order to establish the validity of any theory with antisymmetric tensor fields one needs to look for manifestations of these fields at low energies. The principal problem of gauge theories is the failure to provide a suitable explanation for the generation of masses for the fields in the theory. While there is a known mechanism (spontaneous symmetry breaking) for generating masses for both the matter fields and the gauge fields, the lack of experimental evidence in support of an elementary scalar field suggests that one look for alternative ways of generating masses for the fields. The interaction of gauge fields with an antisymmetric tensor field seems to be an attractive way of doing so, especially since all indications point to the possibility that there will be no remnant degrees of freedom. On the other hand the interaction of such a field with black holes suggest an independent way of verifying the existence of such fields. In this dissertation the origins of the antisymmetric tensor field are discussed in terms of string theory. The interaction of black holes with such a field is discussed next. The last chapter discusses the effects of an antisymmetric tensor field on quantum electrodynamics when the fields are minimally coupled.

LiDAR point classification based on sparse representation

NASA Astrophysics Data System (ADS)

Li, Nan; Pfeifer, Norbert; Liu, Chun

2017-04-01

In order to combine the initial spatial structure and features of LiDAR data for accurate classification. The LiDAR data is represented as a 4-order tensor. Sparse representation for classification(SRC) method is used for LiDAR tensor classification. It turns out SRC need only a few of training samples from each class, meanwhile can achieve good classification result. Multiple features are extracted from raw LiDAR points to generate a high-dimensional vector at each point. Then the LiDAR tensor is built by the spatial distribution and feature vectors of the point neighborhood. The entries of LiDAR tensor are accessed via four indexes. Each index is called mode: three spatial modes in direction X ,Y ,Z and one feature mode. Sparse representation for classification(SRC) method is proposed in this paper. The sparsity algorithm is to find the best represent the test sample by sparse linear combination of training samples from a dictionary. To explore the sparsity of LiDAR tensor, the tucker decomposition is used. It decomposes a tensor into a core tensor multiplied by a matrix along each mode. Those matrices could be considered as the principal components in each mode. The entries of core tensor show the level of interaction between the different components. Therefore, the LiDAR tensor can be approximately represented by a sparse tensor multiplied by a matrix selected from a dictionary along each mode. The matrices decomposed from training samples are arranged as initial elements in the dictionary. By dictionary learning, a reconstructive and discriminative structure dictionary along each mode is built. The overall structure dictionary composes of class-specified sub-dictionaries. Then the sparse core tensor is calculated by tensor OMP(Orthogonal Matching Pursuit) method based on dictionaries along each mode. It is expected that original tensor should be well recovered by sub-dictionary associated with relevant class, while entries in the sparse tensor associated with other classed should be nearly zero. Therefore, SRC use the reconstruction error associated with each class to do data classification. A section of airborne LiDAR points of Vienna city is used and classified into 6classes: ground, roofs, vegetation, covered ground, walls and other points. Only 6 training samples from each class are taken. For the final classification result, ground and covered ground are merged into one same class(ground). The classification accuracy for ground is 94.60%, roof is 95.47%, vegetation is 85.55%, wall is 76.17%, other object is 20.39%.

Geometry of matrix product states: Metric, parallel transport, and curvature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haegeman, Jutho, E-mail: jutho.haegeman@gmail.com; Verstraete, Frank; Faculty of Physics and Astronomy, University of Ghent, Krijgslaan 281 S9, 9000 Gent

2014-02-15

We study the geometric properties of the manifold of states described as (uniform) matrix product states. Due to the parameter redundancy in the matrix product state representation, matrix product states have the mathematical structure of a (principal) fiber bundle. The total space or bundle space corresponds to the parameter space, i.e., the space of tensors associated to every physical site. The base manifold is embedded in Hilbert space and can be given the structure of a Kähler manifold by inducing the Hilbert space metric. Our main interest is in the states living in the tangent space to the base manifold,more » which have recently been shown to be interesting in relation to time dependence and elementary excitations. By lifting these tangent vectors to the (tangent space) of the bundle space using a well-chosen prescription (a principal bundle connection), we can define and efficiently compute an inverse metric, and introduce differential geometric concepts such as parallel transport (related to the Levi-Civita connection) and the Riemann curvature tensor.« less

Black holes, hidden symmetries, and complete integrability

NASA Astrophysics Data System (ADS)

Frolov, Valeri P.; Krtouš, Pavel; Kubizňák, David

2017-11-01

The study of higher-dimensional black holes is a subject which has recently attracted vast interest. Perhaps one of the most surprising discoveries is a realization that the properties of higher-dimensional black holes with the spherical horizon topology and described by the Kerr-NUT-(A)dS metrics are very similar to the properties of the well known four-dimensional Kerr metric. This remarkable result stems from the existence of a single object called the principal tensor. In our review we discuss explicit and hidden symmetries of higher-dimensional Kerr-NUT-(A)dS black hole spacetimes. We start with discussion of the Killing and Killing-Yano objects representing explicit and hidden symmetries. We demonstrate that the principal tensor can be used as a "seed object" which generates all these symmetries. It determines the form of the geometry, as well as guarantees its remarkable properties, such as special algebraic type of the spacetime, complete integrability of geodesic motion, and separability of the Hamilton-Jacobi, Klein-Gordon, and Dirac equations. The review also contains a discussion of different applications of the developed formalism and its possible generalizations.

Black holes, hidden symmetries, and complete integrability.

PubMed

Frolov, Valeri P; Krtouš, Pavel; Kubizňák, David

2017-01-01

The study of higher-dimensional black holes is a subject which has recently attracted vast interest. Perhaps one of the most surprising discoveries is a realization that the properties of higher-dimensional black holes with the spherical horizon topology and described by the Kerr-NUT-(A)dS metrics are very similar to the properties of the well known four-dimensional Kerr metric. This remarkable result stems from the existence of a single object called the principal tensor. In our review we discuss explicit and hidden symmetries of higher-dimensional Kerr-NUT-(A)dS black hole spacetimes. We start with discussion of the Killing and Killing-Yano objects representing explicit and hidden symmetries. We demonstrate that the principal tensor can be used as a "seed object" which generates all these symmetries. It determines the form of the geometry, as well as guarantees its remarkable properties, such as special algebraic type of the spacetime, complete integrability of geodesic motion, and separability of the Hamilton-Jacobi, Klein-Gordon, and Dirac equations. The review also contains a discussion of different applications of the developed formalism and its possible generalizations.

Ultrahigh-field NMR spectroscopy of quadrupolar transition metals: 55Mn NMR of several solid manganese carbonyls.

PubMed

Ooms, Kristopher J; Feindel, Kirk W; Terskikh, Victor V; Wasylishen, Roderick E

2006-10-16

55Mn NMR spectra acquired at 21.14 T (nu(L)(55Mn) = 223.1 MHz) are presented and demonstrate the advantages of using ultrahigh magnetic fields for characterizing the chemical shift tensors of several manganese carbonyls: eta5-CpMn(CO)3, Mn2(CO)10, and (CO)5MnMPh3 (M = Ge, Sn, Pb). For the compounds investigated, the anisotropies of the manganese chemical shift tensors are less than 250 ppm except for eta5-CpMn(CO)3, which has an anisotropy of 920 ppm. At 21.14 T, one can excite the entire m(I) = 1/2 <--> m(I) = -1/2 central transition of eta5-CpMn(CO)3, which has a breadth of approximately 700 kHz. The breadth arises from second-order quadrupolar broadening due to the 55Mn quadrupolar coupling constant of 64.3 MHz, as well as the anisotropic shielding. Subtle variations in the electric field gradient tensors at the manganese are observed for crystallographically unique sites in two of the solid pentacarbonyls, resulting in measurably different C(Q) values. MQMAS experiments are able to distinguish four magnetically unique Mn sites in (CO)(5)MnPbPh3, each with slightly different values of delta(iso), C(Q), and eta(Q).

Generalized wave operators, weighted Killing fields, and perturbations of higher dimensional spacetimes

NASA Astrophysics Data System (ADS)

Araneda, Bernardo

2018-04-01

We present weighted covariant derivatives and wave operators for perturbations of certain algebraically special Einstein spacetimes in arbitrary dimensions, under which the Teukolsky and related equations become weighted wave equations. We show that the higher dimensional generalization of the principal null directions are weighted conformal Killing vectors with respect to the modified covariant derivative. We also introduce a modified Laplace–de Rham-like operator acting on tensor-valued differential forms, and show that the wave-like equations are, at the linear level, appropriate projections off shell of this operator acting on the curvature tensor; the projection tensors being made out of weighted conformal Killing–Yano tensors. We give off shell operator identities that map the Einstein and Maxwell equations into weighted scalar equations, and using adjoint operators we construct solutions of the original field equations in a compact form from solutions of the wave-like equations. We study the extreme and zero boost weight cases; extreme boost corresponding to perturbations of Kundt spacetimes (which includes near horizon geometries of extreme black holes), and zero boost to static black holes in arbitrary dimensions. In 4D our results apply to Einstein spacetimes of Petrov type D and make use of weighted Killing spinors.

The tensor distribution function.

PubMed

Leow, A D; Zhu, S; Zhan, L; McMahon, K; de Zubicaray, G I; Meredith, M; Wright, M J; Toga, A W; Thompson, P M

2009-01-01

Diffusion weighted magnetic resonance imaging is a powerful tool that can be employed to study white matter microstructure by examining the 3D displacement profile of water molecules in brain tissue. By applying diffusion-sensitized gradients along a minimum of six directions, second-order tensors (represented by three-by-three positive definite matrices) can be computed to model dominant diffusion processes. However, conventional DTI is not sufficient to resolve more complicated white matter configurations, e.g., crossing fiber tracts. Recently, a number of high-angular resolution schemes with more than six gradient directions have been employed to address this issue. In this article, we introduce the tensor distribution function (TDF), a probability function defined on the space of symmetric positive definite matrices. Using the calculus of variations, we solve the TDF that optimally describes the observed data. Here, fiber crossing is modeled as an ensemble of Gaussian diffusion processes with weights specified by the TDF. Once this optimal TDF is determined, the orientation distribution function (ODF) can easily be computed by analytic integration of the resulting displacement probability function. Moreover, a tensor orientation distribution function (TOD) may also be derived from the TDF, allowing for the estimation of principal fiber directions and their corresponding eigenvalues.

EPR and optical absorption study of Cu{sup 2+} doped lithium sulphate monohydrate (LSMH) single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheela, K. Juliet; Subramanian, P., E-mail: psubramaniangri@gmail.com; Krishnan, S. Radha

2016-05-23

EPR study of Cu{sup 2+} doped NLO active Lithium Sulphate monohydrate (Li{sub 2}SO{sub 4.}H{sub 2}O) single crystals were grown successfully by slow evaporation method at room temperature. The principal values of g and A tensors indicate existence of orthorhombic symmetry around the Cu{sup 2+} ion. From the direction cosines of g and A tensors, the locations of Cu{sup 2+} in the lattice have been identified as interstitial site. Optical absorption confirms the rhombic symmetry and ground state wave function of the Cu{sup 2+} ion in a lattice as d{sub x2-y2}.

Interpolation of orientation distribution functions in diffusion weighted imaging using multi-tensor model.

PubMed

Afzali, Maryam; Fatemizadeh, Emad; Soltanian-Zadeh, Hamid

2015-09-30

Diffusion weighted imaging (DWI) is a non-invasive method for investigating the brain white matter structure and can be used to evaluate fiber bundles. However, due to practical constraints, DWI data acquired in clinics are low resolution. This paper proposes a method for interpolation of orientation distribution functions (ODFs). To this end, fuzzy clustering is applied to segment ODFs based on the principal diffusion directions (PDDs). Next, a cluster is modeled by a tensor so that an ODF is represented by a mixture of tensors. For interpolation, each tensor is rotated separately. The method is applied on the synthetic and real DWI data of control and epileptic subjects. Both experiments illustrate capability of the method in increasing spatial resolution of the data in the ODF field properly. The real dataset show that the method is capable of reliable identification of differences between temporal lobe epilepsy (TLE) patients and normal subjects. The method is compared to existing methods. Comparison studies show that the proposed method generates smaller angular errors relative to the existing methods. Another advantage of the method is that it does not require an iterative algorithm to find the tensors. The proposed method is appropriate for increasing resolution in the ODF field and can be applied to clinical data to improve evaluation of white matter fibers in the brain. Copyright © 2015 Elsevier B.V. All rights reserved.

The shifted harmonic approximation and asymptotic SU(2) and SU(1,1) Clebsch-Gordan coefficients

NASA Astrophysics Data System (ADS)

Rowe, D. J.; de Guise, Hubert

2010-12-01

Clebsch-Gordan coefficients of SU(2) and SU(1,1) are defined as eigenfunctions of a linear operator acting on the tensor product of the Hilbert spaces for two irreps of these groups. The shifted harmonic approximation is then used to solve these equations in asymptotic limits in which these eigenfunctions approach harmonic oscillator wavefunctions and thereby derive asymptotic expressions for these Clebsch-Gordan coefficients.

Tensor network states in time-bin quantum optics

NASA Astrophysics Data System (ADS)

Lubasch, Michael; Valido, Antonio A.; Renema, Jelmer J.; Kolthammer, W. Steven; Jaksch, Dieter; Kim, M. S.; Walmsley, Ian; García-Patrón, Raúl

2018-06-01

The current shift in the quantum optics community towards experiments with many modes and photons necessitates new classical simulation techniques that efficiently encode many-body quantum correlations and go beyond the usual phase-space formulation. To address this pressing demand we formulate linear quantum optics in the language of tensor network states. We extensively analyze the quantum and classical correlations of time-bin interference in a single fiber loop. We then generalize our results to more complex time-bin quantum setups and identify different classes of architectures for high-complexity and low-overhead boson sampling experiments.

Deformations of Quantum Field Theories on Curved Spacetimes

NASA Astrophysics Data System (ADS)

Maher, Christopher Andrew

With the ubiquity of electronic devices, finding ways to improve quality or fabrication methods of components is an important area of study. This dissertation looks at two sets of materials that may be used to address this need. The first is a series of disordered perovskites of the form Nd⅔--xLi3 xTiO3. These materials are notable for the way the lithium becomes spontaneously patterned during synthesis into square planar regions, the dimensions of which are only dependent upon the initial concentration of lithium. Through the use of point-charge calculations, the paramagnetic and first-order quadrupole interaction tensors for each of the 28 unique lithium sites of the x = 0.083 concentration were calculated and used to accurately simulate the experimental spectra. From this, it was observed that the 28 crystallographically distinct sites present in that particular concentration could be grouped into three sets based on the principal values of the paramagnetic interaction tensors. Qualitative analysis of spectra from the other concentrations suggests that this grouping holds for other concentrations, with only the relative number of sites in each group changing. Additionally, jump dynamics were incorporated into the simulations of one of the sites in order to explain the broadening that occurs at lower temperatures. The second study included in this dissertation is focused on lithium in a pair of high-dielectric microwave ceramics, Ca(Li1/3Nb 2/3)O3 and (Ca2/3La1/3)(Li1/3 Nb2/3)O3. Experimental results are reported for the temperature-dependence of both the spin-lattice relaxation rate and the isotropic chemical shift for each material. For both samples, the isotropic shift was linear with temperature, with the isotropic shift of Ca(Li 1/3Nb2/3)O3 having a stronger temperature dependence (3.53 Hz·K-1 compared to 2.65 Hz·K -1). The spin-lattice relaxation rates of both samples follow an Arrhenius relationship with temperature, with Ca(Li1/3Nb 2/3)O3 sample having an activation energy of 5.08 kJ · (mol · K)-1 and (Ca2/3La1/3)(Li 1/3Nb2/3)O3 having an activation energy of 2.21kJ · (mol · K)-1. In addition to the lithium study, there were also spectra acquired that observed the niobium nucleus in each material, which has a noticeably more complex spectrum. For the (Ca2/3 La1/3)(Li1/3Nb2/3)O3 sample, a double-quantum satellite-transition magic angle spinning pulse sequence was used to determine the isotropic chemical shift as well as the quadrupole product of each of the five resolved sites.

Polarized two-photon photoselection in EGFP: Theory and experiment

NASA Astrophysics Data System (ADS)

Masters, T. A.; Marsh, R. J.; Blacker, T. S.; Armoogum, D. A.; Larijani, B.; Bain, A. J.

2018-04-01

In this work, we present a complete theoretical description of the excited state order created by two-photon photoselection from an isotropic ground state; this encompasses both the conventionally measured quadrupolar (K = 2) and the "hidden" degree of hexadecapolar (K = 4) transition dipole alignment, their dependence on the two-photon transition tensor and emission transition dipole moment orientation. Linearly and circularly polarized two-photon absorption (TPA) and time-resolved single- and two-photon fluorescence anisotropy measurements are used to determine the structure of the transition tensor in the deprotonated form of enhanced green fluorescent protein. For excitation wavelengths between 800 nm and 900 nm, TPA is best described by a single element, almost completely diagonal, two-dimensional (planar) transition tensor whose principal axis is collinear to that of the single-photon S0 → S1 transition moment. These observations are in accordance with assignments of the near-infrared two-photon absorption band in fluorescent proteins to a vibronically enhanced S0 → S1 transition.

Polarized two-photon photoselection in EGFP: Theory and experiment.

PubMed

Masters, T A; Marsh, R J; Blacker, T S; Armoogum, D A; Larijani, B; Bain, A J

2018-04-07

In this work, we present a complete theoretical description of the excited state order created by two-photon photoselection from an isotropic ground state; this encompasses both the conventionally measured quadrupolar (K = 2) and the "hidden" degree of hexadecapolar (K = 4) transition dipole alignment, their dependence on the two-photon transition tensor and emission transition dipole moment orientation. Linearly and circularly polarized two-photon absorption (TPA) and time-resolved single- and two-photon fluorescence anisotropy measurements are used to determine the structure of the transition tensor in the deprotonated form of enhanced green fluorescent protein. For excitation wavelengths between 800 nm and 900 nm, TPA is best described by a single element, almost completely diagonal, two-dimensional (planar) transition tensor whose principal axis is collinear to that of the single-photon S 0 → S 1 transition moment. These observations are in accordance with assignments of the near-infrared two-photon absorption band in fluorescent proteins to a vibronically enhanced S 0 → S 1 transition.

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

PubMed

Hartman, Joshua D; Beran, Gregory J O

2014-11-11

First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved the ability to model molecular crystal structures and energetics using high-level electronic structure methods. Here, a many-body expansion fragment approach is applied to the calculation of chemical shielding tensors in molecular crystals. First, the impact of truncating the many-body expansion at different orders and the role of electrostatic embedding are examined on a series of molecular clusters extracted from molecular crystals. Second, the ability of these techniques to assign three polymorphic forms of the drug sulfanilamide to the corresponding experimental (13)C spectra is assessed. This challenging example requires discriminating among spectra whose (13)C chemical shifts differ by only a few parts per million (ppm) across the different polymorphs. Fragment-based PBE0/6-311+G(2d,p) level chemical shielding predictions correctly assign these three polymorphs and reproduce the sulfanilamide experimental (13)C chemical shifts with 1 ppm accuracy. The results demonstrate that fragment approaches are competitive with the widely used gauge-invariant projector augmented wave (GIPAW) periodic density functional theory calculations.

Explicit robust schemes for implementation of a class of principal value-based constitutive models: Symbolic and numeric implementation

NASA Technical Reports Server (NTRS)

Arnold, S. M.; Saleeb, A. F.; Tan, H. Q.; Zhang, Y.

1993-01-01

The issue of developing effective and robust schemes to implement a class of the Ogden-type hyperelastic constitutive models is addressed. To this end, special purpose functions (running under MACSYMA) are developed for the symbolic derivation, evaluation, and automatic FORTRAN code generation of explicit expressions for the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid over the entire deformation range, since the singularities resulting from repeated principal-stretch values have been theoretically removed. The required computational algorithms are outlined, and the resulting FORTRAN computer code is presented.

Protonated Alcohols Are Examples of Complete Charge-Shift Bonds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Peter; Petit, Alban; Ho, Junming

2014-10-15

Accurate gas-phase and solution-phase valence bond calculations reveal that protonation of the hydroxyl group of aliphatic alcohols transforms the C–O bond from a principally covalent bond to a complete charge-shift bond with principally “no-bond” character. All bonding in this charge-shift bond is due to resonance between covalent and ionic structures, which is a different bonding mechanism from that of traditional covalent bonds. Until now, charge-shift bonds have been previously identified in inorganic compounds or in exotic organic compounds. This work showcases that charge-shift bonds can occur in common organic species.

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration.

PubMed

Widdifield, Cory M; Moudrakovski, Igor; Bryce, David L

2014-07-14

Calcium is the 5th most abundant element on earth, and is found in numerous biological tissues, proteins, materials, and increasingly in catalysts. However, due to a number of unfavourable nuclear properties, such as a low magnetogyric ratio, very low natural abundance, and its nuclear electric quadrupole moment, development of solid-state (43)Ca NMR has been constrained relative to similar nuclides. In this study, 12 commonly-available calcium compounds are analyzed via(43)Ca solid-state NMR and the information which may be obtained by the measurement of both the (43)Ca electric field gradient (EFG) and chemical shift tensors (the latter of which are extremely rare with only a handful of literature examples) is discussed. Combined with density functional theory (DFT) computations, this 'tensor interplay' is, for the first time for (43)Ca, illustrated to be diagnostic in distinguishing polymorphs (e.g., calcium formate), and the degree of hydration (e.g., CaCl2·2H2O and calcium tartrate tetrahydrate). For Ca(OH)2, we outline the first example of (1)H to (43)Ca cross-polarization on a sample at natural abundance in (43)Ca. Using prior knowledge of the relationship between the isotropic calcium chemical shift and the calcium quadrupolar coupling constant (CQ) with coordination number, we postulate the coordination number in a sample of calcium levulinate dihydrate, which does not have a known crystal structure. Natural samples of CaCO3 (aragonite polymorph) are used to show that the synthetic structure is present in nature. Gauge-including projector augmented-wave (GIPAW) DFT computations using accepted crystal structures for many of these systems generally result in calculated NMR tensor parameters which are in very good agreement with the experimental observations. This combination of (43)Ca NMR measurements with GIPAW DFT ultimately allows us to establish clear correlations between various solid-state (43)Ca NMR observables and selected structural parameters, such as unit cell dimensions and average Ca-O bond distances.

General models for the distributions of electric field gradients in disordered solids

NASA Astrophysics Data System (ADS)

LeCaër, G.; Brand, R. A.

1998-11-01

Hyperfine studies of disordered materials often yield the distribution of the electric field gradient (EFG) or related quadrupole splitting (QS). The question of the structural information that may be extracted from such distributions has been considered for more than fifteen years. Experimentally most studies have been performed using Mössbauer spectroscopy, especially on 0953-8984/10/47/020/img5. However, NMR, NQR, EPR and PAC methods have also received some attention. The EFG distribution for a random distribution of electric charges was for instance first investigated by Czjzek et al [1] and a general functional form was derived for the joint (bivariate) distribution of the principal EFG tensor component 0953-8984/10/47/020/img6 and the asymmetry parameter 0953-8984/10/47/020/img7. The importance of the Gauss distribution for such rotationally invariant structural models was thus evidenced. Extensions of that model which are based on degenerate multivariate Gauss distributions for the elements of the EFG tensor were proposed by Czjzek. The latter extensions have been used since that time, more particularly in Mössbauer spectroscopy, under the name `shell models'. The mathematical foundations of all the previous models are presented and critically discussed as they are evidenced by simple calculations in the case of the EFG tensor. The present article only focuses on those aspects of the EFG distribution in disordered solids which can be discussed without explicitly looking at particular physical mechanisms. We present studies of three different model systems. A reference model directly related to the first model of Czjzek, called the Gaussian isotropic model (GIM), is shown to be the limiting case for many different models with a large number of independent contributions to the EFG tensor and not restricted to a point-charge model. The extended validity of the marginal distribution of 0953-8984/10/47/020/img7 in the GIM model is discussed. It is also shown that the second model based on degenerate multivariate normal distributions for the EFG components yields questionable results and has been exaggeratedly used in experimental studies. The latter models are further discussed in the light of new results. The problems raised by these extensions are due to the fact that the consequences of the statistical invariance by rotation of the EFG tensor have not been sufficiently taken into account. Further difficulties arise because the structural degrees of freedom of the disordered solid under consideration have been confused with the degrees of freedom of QS distributions. The relations which are derived and discussed are further illustrated by the case of the EFG tensor distribution created at the centre of a sphere by m charges randomly distributed on its surface. The third model, a simple extension of the GIM, considers the case of an EFG tensor which is the sum of a fixed part and of a random part with variable weights. The bivariate distribution 0953-8984/10/47/020/img9 is calculated exactly in the most symmetric case and the effect of the random part is investigated as a function of its weight. The various models are more particularly discussed in connection with short-range order in disordered solids. An ambiguity problem which arises in the evaluation of bivariate distributions of centre lineshift (isomer shift) and quadrupole splitting from 0953-8984/10/47/020/img10 Mössbauer spectra is finally quantitatively considered.

Uncertainties for seismic moment tensors and applications to nuclear explosions, volcanic events, and earthquakes

NASA Astrophysics Data System (ADS)

Tape, C.; Alvizuri, C. R.; Silwal, V.; Tape, W.

2017-12-01

When considered as a point source, a seismic source can be characterized in terms of its origin time, hypocenter, moment tensor, and source time function. The seismologist's task is to estimate these parameters--and their uncertainties--from three-component ground motion recorded at irregularly spaced stations. We will focus on one portion of this problem: the estimation of the moment tensor and its uncertainties. With magnitude estimated separately, we are left with five parameters describing the normalized moment tensor. A lune of normalized eigenvalue triples can be used to visualize the two parameters (lune longitude and lune latitude) describing the source type, while the conventional strike, dip, and rake angles can be used to characterize the orientation. Slight modifications of these five parameters lead to a uniform parameterization of moment tensors--uniform in the sense that equal volumes in the coordinate domain of the parameterization correspond to equal volumes of moment tensors. For a moment tensor m that we have inferred from seismic data for an earthquake, we define P(V) to be the probability that the true moment tensor for the earthquake lies in the neighborhood of m that has fractional volume V. The average value of P(V) is then a measure of our confidence in our inference of m. The calculation of P(V) requires knowing both the probability P(w) and the fractional volume V(w) of the set of moment tensors within a given angular radius w of m. We apply this approach to several different data sets, including nuclear explosions from the Nevada Test Site, volcanic events from Uturuncu (Bolivia), and earthquakes. Several challenges remain: choosing an appropriate misfit function, handling time shifts between data and synthetic waveforms, and extending the uncertainty estimation to include more source parameters (e.g., hypocenter and source time function).

Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation

NASA Astrophysics Data System (ADS)

Khoromskaia, Venera; Khoromskij, Boris N.

2014-12-01

Our recent method for low-rank tensor representation of sums of the arbitrarily positioned electrostatic potentials discretized on a 3D Cartesian grid reduces the 3D tensor summation to operations involving only 1D vectors however retaining the linear complexity scaling in the number of potentials. Here, we introduce and study a novel tensor approach for fast and accurate assembled summation of a large number of lattice-allocated potentials represented on 3D N × N × N grid with the computational requirements only weakly dependent on the number of summed potentials. It is based on the assembled low-rank canonical tensor representations of the collected potentials using pointwise sums of shifted canonical vectors representing the single generating function, say the Newton kernel. For a sum of electrostatic potentials over L × L × L lattice embedded in a box the required storage scales linearly in the 1D grid-size, O(N) , while the numerical cost is estimated by O(NL) . For periodic boundary conditions, the storage demand remains proportional to the 1D grid-size of a unit cell, n = N / L, while the numerical cost reduces to O(N) , that outperforms the FFT-based Ewald-type summation algorithms of complexity O(N3 log N) . The complexity in the grid parameter N can be reduced even to the logarithmic scale O(log N) by using data-sparse representation of canonical N-vectors via the quantics tensor approximation. For justification, we prove an upper bound on the quantics ranks for the canonical vectors in the overall lattice sum. The presented approach is beneficial in applications which require further functional calculus with the lattice potential, say, scalar product with a function, integration or differentiation, which can be performed easily in tensor arithmetics on large 3D grids with 1D cost. Numerical tests illustrate the performance of the tensor summation method and confirm the estimated bounds on the tensor ranks.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electricmore » field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.« less

First-principles calculations of Ti and O NMR chemical shift tensors in ferroelectric perovskites

NASA Astrophysics Data System (ADS)

Pechkis, Daniel; Walter, Eric; Krakauer, Henry

2011-03-01

Complementary chemical shift calculations were carried out with embedded clusters, using quantum chemistry methods, and with periodic boundary conditions, using the GIPAW approach within the Quantum Espresso package. Compared to oxygen chemical shifts, δ̂ (O), cluster calculations for δ̂ (Ti) were found to be more sensitive to size effects, termination, and choice of gaussian-type atomic basis set, while GIPAW results were found to be more sensitive to the pseudopotential construction. The two approaches complemented each other in optimizing these factors. We show that the two approaches yield comparable chemical shifts for suitably converged simulations, and results are compared with available experimental measurements. Supported by ONR.

Effective Tolman temperature induced by trace anomaly

NASA Astrophysics Data System (ADS)

Eune, Myungseok; Gim, Yongwan; Kim, Wontae

2017-04-01

Despite the finiteness of stress tensor for a scalar field on the four-dimensional Schwarzschild black hole in the Israel-Hartle-Hawking vacuum, the Tolman temperature in thermal equilibrium is certainly divergent on the horizon due to the infinite blue-shift of the Hawking temperature. The origin of this conflict is due to the fact that the conventional Tolman temperature was based on the assumption of a traceless stress tensor, which is, however, incompatible with the presence of the trace anomaly responsible for the Hawking radiation. Here, we present an effective Tolman temperature which is compatible with the presence of the trace anomaly by using the modified Stefan-Boltzmann law. Eventually, the effective Tolman temperature turns out to be finite everywhere outside the horizon, and so an infinite blue-shift of the Hawking temperature at the event horizon does not appear any more. In particular, it is vanishing on the horizon, so that the equivalence principle is exactly recovered at the horizon.

Synchrotron X-ray microbeam diffraction measurements of full elastic long range internal strain and stress tensors in commercial-purity aluminum processed by multiple passes of equal-channel angular pressing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phan, Thien Q.; Levine, Lyle E.; Lee, I-Fang

Synchrotron X-ray microbeam diffraction was used to measure the full elastic long range internal strain and stress tensors of low dislocation density regions within the submicrometer grain/subgrain structure of equal-channel angular pressed (ECAP) aluminum alloy AA1050 after 1, 2, and 8 passes using route B C. This is the first time that full tensors were measured in plastically deformed metals at this length scale. The maximum (most tensile or least compressive) principal elastic strain directions for the unloaded 1 pass sample for the grain/subgrain interiors align well with the pressing direction, and are more random for the 2 and 8more » pass samples. The measurements reported here indicate that the local stresses and strains become increasingly isotropic (homogenized) with increasing ECAP passes using route BC. The average maximum (in magnitude) LRISs are -0.43 σ a for 1 pass, -0.44 σ a for 2 pass, and 0.14 σ a for the 8 pass sample. Furthermore, these LRISs are larger than those reported previously because those earlier measurements were unable to measure the full stress tensor. Significantly, the measured stresses are inconsistent with the two-component composite model.« less

Full paleostress tensor reconstruction: case study of the Panasqueira Mine, Portugal.

NASA Astrophysics Data System (ADS)

Pascal, C.; Jaques Ribeiro, L. M.

2017-12-01

Paleostress tensor restoration methods are traditionally limited to reconstructing geometrical parameters and are unable to resolve stress magnitudes. Based on previous studies we further developed a methodology to restore full paleostress tensors. We concentrated on inversion of Mode I fractures and acquired data in Panasqueira Mine, Portugal, where optimal 3D exposures of mineralised quartz veins can be found. To carry out full paleostress restoration we needed to determine (1) pore (paleo)pressure and (2) vein attitudes. To these aims we conducted an extensive fluid inclusion study to derive fluid isochores from the quartz of the studied veins. To further constrain P-T conditions, we combined these isochores with crystallisation temperatures derived from geochemical analyses of coeval arsenopyrite. We also applied the sphalerite geobarometer and considered two other independent pressure indicators. Our results point to pore pressures of 300 MPa and formation depths of 10 km. As a second step, we measured 600 subhorizontal quartz veins in all the levels of the mine. The inversion of the attitudes of the veins allowed for reconstructing the orientations of the principal axes of stress, the unscaled Mohr circle and the relative pore pressure. After merging these results with the previously obtained absolute pore pressure we reconstructed the six parameters of the paleostress tensor.

The beaming of subhalo accretion

NASA Astrophysics Data System (ADS)

Libeskind, Noam I.

2016-10-01

We examine the infall pattern of subhaloes onto hosts in the context of the large-scale structure. We find that the infall pattern is essentially driven by the shear tensor of the ambient velocity field. Dark matter subhaloes are preferentially accreted along the principal axis of the shear tensor which corresponds to the direction of weakest collapse. We examine the dependence of this preferential infall on subhalo mass, host halo mass and redshift. Although strongest for the most massive hosts and the most massive subhaloes at high redshift, the preferential infall of subhaloes is effectively universal in the sense that its always aligned with the axis of weakest collapse of the velocity shear tensor. It is the same shear tensor that dictates the structure of the cosmic web and hence the shear field emerges as the key factor that governs the local anisotropic pattern of structure formation. Since the small (sub-Mpc) scale is strongly correlated with the mid-range (~ 10 Mpc) scale - a scale accessible by current surveys of peculiar velocities - it follows that findings presented here open a new window into the relation between the observed large scale structure unveiled by current surveys of peculiar velocities and the preferential infall direction of the Local Group. This may shed light on the unexpected alignments of dwarf galaxies seen in the Local Group.

Synchrotron X-ray microbeam diffraction measurements of full elastic long range internal strain and stress tensors in commercial-purity aluminum processed by multiple passes of equal-channel angular pressing

DOE PAGES

Phan, Thien Q.; Levine, Lyle E.; Lee, I-Fang; ...

2016-04-23

Synchrotron X-ray microbeam diffraction was used to measure the full elastic long range internal strain and stress tensors of low dislocation density regions within the submicrometer grain/subgrain structure of equal-channel angular pressed (ECAP) aluminum alloy AA1050 after 1, 2, and 8 passes using route B C. This is the first time that full tensors were measured in plastically deformed metals at this length scale. The maximum (most tensile or least compressive) principal elastic strain directions for the unloaded 1 pass sample for the grain/subgrain interiors align well with the pressing direction, and are more random for the 2 and 8more » pass samples. The measurements reported here indicate that the local stresses and strains become increasingly isotropic (homogenized) with increasing ECAP passes using route BC. The average maximum (in magnitude) LRISs are -0.43 σ a for 1 pass, -0.44 σ a for 2 pass, and 0.14 σ a for the 8 pass sample. Furthermore, these LRISs are larger than those reported previously because those earlier measurements were unable to measure the full stress tensor. Significantly, the measured stresses are inconsistent with the two-component composite model.« less

Separability of massive field equations for spin-0 and spin-1/2 charged particles in the general nonextremal rotating charged black hole spacetimes in minimal five-dimensional gauged supergravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu Shuangqing

We continue to investigate the separability of massive field equations for spin-0 and spin-1/2 charged particles in the general, nonextremal, rotating, charged, Chong-Cvetic-Lue-Pope black holes with two independent angular momenta and a nonzero cosmological constant in minimal D=5 gauged supergravity theory. We show that the complex Klein-Gordon equation and the modified Dirac equation with the inclusion of an extra counterterm can be separated by variables into purely radial and purely angular parts in this general Einstein-Maxwell-Chern-Simons background spacetime. A second-order symmetry operator that commutes with the complex Laplacian operator is constructed from the separated solutions and expressed compactly in termsmore » of a rank-2 Staeckel-Killing tensor which admits a simple diagonal form in the chosen pentad one-forms so that it can be understood as the square of a rank-3 totally antisymmetric tensor. A first-order symmetry operator that commutes with the modified Dirac operator is expressed in terms of a rank-3 generalized Killing-Yano tensor and its covariant derivative. The Hodge dual of this generalized Killing-Yano tensor is a generalized principal conformal Killing-Yano tensor of rank-2, which can generate a 'tower' of generalized (conformal) Killing-Yano and Staeckel-Killing tensors that are responsible for the whole hidden symmetries of this general, rotating, charged, Kerr-anti-de Sitter black hole geometry. In addition, the first laws of black hole thermodynamics have been generalized to the case that the cosmological constant can be viewed as a thermodynamical variable.« less

Hydrogen bond network around the semiquinone of the secondary quinone acceptor Q(B) in bacterial photosynthetic reaction centers.

PubMed

Taguchi, Alexander T; O'Malley, Patrick J; Wraight, Colin A; Dikanov, Sergei A

2015-05-07

By utilizing a combined pulsed EPR and DFT approach, the high-resolution structure of the QB site semiquinone (SQB) was determined. The development of such a technique is crucial toward an understanding of protein-bound semiquinones on the structural level, as (i) membrane protein crystallography typically results in low resolution structures, and (ii) obtaining protein crystals in the semiquinone form is rarely feasible. The SQB hydrogen bond network was investigated with Q- (∼34 GHz) and X-band (∼9.7 GHz) pulsed EPR spectroscopy on fully deuterated reactions centers from Rhodobacter sphaeroides. Simulations in the SQB g-tensor reference frame provided the principal values and directions of the H-bond proton hyperfine tensors. Three protons were detected, one with an anisotropic tensor component, T = 4.6 MHz, assigned to the histidine NδH of His-L190, and two others with similar anisotropic constants T = 3.2 and 3.0 MHz assigned to the peptide NpH of Gly-L225 and Ile-L224, respectively. Despite the strong similarity in the peptide couplings, all hyperfine tensors were resolved in the Q-band ENDOR spectra. The Euler angles describing the series of rotations that bring the hyperfine tensors into the SQB g-tensor reference frame were obtained by least-squares fitting of the spectral simulations to the ENDOR data. These Euler angles show the locations of the hydrogen bonded protons with respect to the semiquinone. Our geometry optimized model of SQB used in previous DFT work is in strong agreement with the angular constraints from the spectral simulations, providing the foundation for future joint pulsed EPR and DFT semiquinone structural determinations in other proteins.

ESR study of the molecular orientation and dynamics of stable organic radicals included in the 1-D organic nanochannels of 2,4,6-tris-4-(chlorophenoxy)-1,3,5-triazine.

PubMed

Kobayashi, Hirokazu; Asaji, Tetsuo; Tani, Atsushi

2012-03-01

The molecular orientation and dynamics of the organic stable radicals such as 2,2,6,6-tetramethyl-1-piperidinyl-1-oxyl (TEMPO) or 4-hydroxy-TEMPO (TEMPOL) included in the one-dimensional (1-D) organic nanochannels of 2,4,6-tris-4-(chlorophenoxy)-1,3,5-triazine (CLPOT) were investigated by examining the inclusion compounds (ICs) diluted by the co-inclusion of non-radicals using ESR spectroscopy. Spectral simulation showed that the axial rotation of TEMPO or TEMPOL molecules is excited in the nanochannels with activation energies of 8 and 7 kJ mol(-1) , respectively. The rotation axis was estimated to be tilted towards the principal x direction in the axis system of the g-tensor of the respective radicals. This is quite different from that for similar ICs in the nanochannels of tris(o-phenylenedioxy)cyclotriphosphazene (TPP), in which the radicals are axially rotating around the principal axis y of the g-tensor. The difference is attributed to the larger nanospace of the CLPOT nanochannels. Copyright © 2012 John Wiley & Sons, Ltd.

A partial differential equation for pseudocontact shift.

PubMed

Charnock, G T P; Kuprov, Ilya

2014-10-07

It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density. The equation enables straightforward PCS prediction and analysis in systems with delocalized unpaired electrons, particularly for the nuclei located in their immediate vicinity. It is also shown that the probability density of the unpaired electron may be extracted, using a regularization procedure, from PCS data.

Navigating the Shift to Intensive Principal Preparation in Illinois: Policy Brief

ERIC Educational Resources Information Center

White, Bradford R.; Pareja, Amber Stitziel; Hart, Holly; Huynh, Michelle Hanh; Klostermann, Brenda K.; Holt, Janet K.

2016-01-01

In 2010, Illinois became one of the first states to legislatively require a complete redesign of all its principal preparation programs, with the goal of advancing statewide school improvement through strengthening school leadership. This effort was ambitious and sweeping, calling for radical shifts in previous practice, including: (1) A targeted…

Irreducible correlation functions of the S matrix in the coordinate representation: application in calculating Lorentzian half-widths and shifts.

PubMed

Ma, Q; Tipping, R H; Boulet, C

2006-01-07

By introducing the coordinate representation, the derivation of the perturbation expansion of the Liouville S matrix is formulated in terms of classically behaved autocorrelation functions. Because these functions are characterized by a pair of irreducible tensors, their number is limited to a few. They represent how the overlaps of the potential components change with a time displacement, and under normal conditions, their magnitudes decrease by several orders of magnitude when the displacement reaches several picoseconds. The correlation functions contain all dynamical information of the collision processes necessary in calculating half-widths and shifts and can be easily derived with high accuracy. Their well-behaved profiles, especially the rapid decrease of the magnitude, enables one to transform easily the dynamical information contained in them from the time domain to the frequency domain. More specifically, because these correlation functions are well time limited, their continuous Fourier transforms should be band limited. Then, the latter can be accurately replaced by discrete Fourier transforms and calculated with a standard fast Fourier transform method. Besides, one can easily calculate their Cauchy principal integrations and derive all functions necessary in calculating half-widths and shifts. A great advantage resulting from introducing the coordinate representation and choosing the correlation functions as the starting point is that one is able to calculate the half-widths and shifts with high accuracy, no matter how complicated the potential models are and no matter what kind of trajectories are chosen. In any case, the convergence of the calculated results is always guaranteed. As a result, with this new method, one can remove some uncertainties incorporated in the current width and shift studies. As a test, we present calculated Raman Q linewidths for the N2-N2 pair based on several trajectories, including the more accurate "exact" ones. Finally, by using this new method as a benchmark, we have carried out convergence checks for calculated values based on usual methods and have found that some results in the literature are not converged.

Structure of Aristotelian electrodynamics

NASA Astrophysics Data System (ADS)

Jacobson, Ted

2015-07-01

Aristotelian electrodynamics (AE) describes the regime of a plasma with a very strong electric field that is not shorted out, with the charge current determined completely by pair production and the balance of the Lorentz 4-force against the curvature radiation reaction. Here it is shown how the principal null directions and associated eigenvalues of the field tensor govern AE, and how force-free electrodynamics arises smoothly from AE when the eigenvalues (and therefore the electric field in some frame) vanish. A criterion for validity of AE and force-free electrodynamics is proposed in terms of a pair of "field curvature scalars" formed from the first derivative of the principal null directions.

Exploration of structure and function in biomolecules through solid-state NMR and computational methods

NASA Astrophysics Data System (ADS)

Heider, Elizabeth M.

Solid-State Nuclear Magnetic Resonance (SSNMR) spectroscopy and quantum mechanical calculations are powerful analysis tools. Leveraged independently, each method yields important nuclear and molecular information. Used in concert, SSNMR and computational techniques provide complementary data about the structure of solids. These methods are particularly useful in characterizing the structures of microcrystalline organic compounds and revealing mechanisms of biological activity. Such applications may possess special relevance in analysis of pharmaceutical products; 90% of all pharmaceuticals are marketed as solids and bioactivity is strongly linked with molecular conformation. Accordingly, this dissertation employs both SSNMR and quantum mechanical computation to study three bioactive molecules: citrinin, two forms of Atrasentan (Abt-627), and paclitaxel (Taxol RTM). First, a computational study is utilized to determine the mechanism for unusual antioxidant activity in citrinin. Here, molecular geometries and bond dissociation enthalpies (BDE) of the citrinin O--H groups are calculated from first principles (ab initio). The total molecular Hamiltonian is determined by approximating the individual contributors to energy including electronic energy and contributions from modes of molecular vibration. This study of citrinin clearly identifies specific reaction sites in the active form, establishing the central role of intramolecular hydrogen bonding in this activity. Notably, it is discovered that citrinin itself is not the active species. Instead, a pair of hydrated Michael addition products of citrinin act as radical scavengers via O--H bond dissociation. Next, two separate compounds of the anticancer drug Abt-627 (form I and form II) are examined via SSNMR. The three principal values of the 13C diagonalized chemical shift tensor are acquired through the high resolution 2D experiment, FIREMAT. Isotropic chemical shift assignments are made utilizing both dipolar dephasing experiments and 1H-- 13C heteronuclear correlation (HETCOR) experiments. A comparison of spectral data confirms the presence of two molecules in the asymmetric unit for form II (Z'=2) and regions of conformational variation between the two forms are posited. Structural rigidity is found throughout both forms and extends into the alkyl groups at the amine with similarties between form I and form II in this moiety. Likely regions of motion are found around the bond axes formed by C1--C5 in form I. This motion is also observed in one of the two molecules of form II. Tensor differences between the two forms at the tetrahydro-pyrrole center indicate that conformational variation between form I and form II exists in the dihedral angles formed by the atoms C14--C13--C3--C2, O--C12--C2--C1, C10--C5--C1--N1 and C21--C20--N1--C4. Finally, SSNMR is applied in conjunction with quantum mechanical calculations in the analysis of a novel polymorph of the anticancer drug paclitaxel. The three dimensional structure of paclitaxel is established through a combination of SSNMR tensor (13C & 15N) and 1H--13C HETCOR data. With two molecules in the asymmetric unit (Z'=2), this represents the first conformational characterization with Z'>1 established solely by SSNMR. Semi-empirical models are constructed and fitted to experimental data by adjusting the conformation of the paclitaxel models and selecting those conformers which minimize the difference between predicted and measured tensors. This computational grid search exhausively samples the conformation of paclitaxel, utilizing more than 600 independent models. HETCOR data at thirteen key positions provide shift assignment to the asymmetric unit for each comparison. The two distinct molecules of the asymmetric unit possess nearly identical baccatin III moieties with matching conformations of the C10 acetyl moiety. Additionally, both are found to exhibit an extended conformation of the phenylisoserine sidechain at the C13 position. Notable differences between the two forms are centered around the rotation axes of O--C13, C2'--C1 ', and C3'--C2'.

Inversion of calcite twin data for paleostress (1) : improved Etchecopar technique tested on numerically-generated and natural data

NASA Astrophysics Data System (ADS)

Parlangeau, Camille; Lacombe, Olivier; Daniel, Jean-Marc; Schueller, Sylvie

2015-04-01

Inversion of calcite twin data are known to be a powerful tool to reconstruct the past-state of stress in carbonate rocks of the crust, especially in fold-and-thrust belts and sedimentary basins. This is of key importance to constrain results of geomechanical modelling. Without proposing a new inversion scheme, this contribution reports some recent improvements of the most efficient stress inversion technique to date (Etchecopar, 1984) that allows to reconstruct the 5 parameters of the deviatoric paleostress tensors (principal stress orientations and differential stress magnitudes) from monophase and polyphase twin data sets. The improvements consist in the search of the possible tensors that account for the twin data (twinned and untwinned planes) and the aid to the user to define the best stress tensor solution, among others. We perform a systematic exploration of an hypersphere in 4 dimensions by varying different parameters, Euler's angles and the stress ratio. We first record all tensors with a minimum penalization function accounting for 20% of the twinned planes. We then define clusters of tensors following a dissimilarity criterion based on the stress distance between the 4 parameters of the reduced stress tensors and a degree of disjunction of the related sets of twinned planes. The percentage of twinned data to be explained by each tensor is then progressively increased and tested using the standard Etchecopar procedure until the best solution that explains the maximum number of twinned planes and the whole set of untwinned planes is reached. This new inversion procedure is tested on monophase and polyphase numerically-generated as well as natural calcite twin data in order to more accurately define the ability of the technique to separate more or less similar deviatoric stress tensors applied in sequence on the samples, to test the impact of strain hardening through the change of the critical resolved shear stress for twinning as well as to evaluate the possible bias due to measurement uncertainties or clustering of grain optical axes in the samples.

Euclidean supersymmetric solutions with the self-dual Weyl tensor

NASA Astrophysics Data System (ADS)

Nozawa, Masato

2017-07-01

We explore the Euclidean supersymmetric solutions admitting the self-dual gauge field in the framework of N = 2 minimal gauged supergravity in four dimensions. According to the classification scheme utilizing the spinorial geometry or the bilinears of Killing spinors, the general solution preserves one quarter of supersymmetry and is described by the Przanowski-Tod class with the self-dual Weyl tensor. We demonstrate that there exists an additional Killing spinor, provided the Przanowski-Tod metric admits a Killing vector that commutes with the principal one. The proof proceeds by recasting the metric into another Przanowski-Tod form. This formalism enables us to show that the self-dual Reissner-Nordström-Taub-NUT-AdS metric possesses a second Killing spinor, which has been missed over many years. We also address the supersymmetry when the Przanowski-Tod space is conformal to each of the self-dual ambi-toric Kähler metrics. It turns out that three classes of solutions are all reduced to the self-dual Carter family, by virtue of the nondegenerate Killing-Yano tensor.

Detection of ferromagnetic target based on mobile magnetic gradient tensor system

NASA Astrophysics Data System (ADS)

Gang, Y. I. N.; Yingtang, Zhang; Zhining, Li; Hongbo, Fan; Guoquan, Ren

2016-03-01

Attitude change of mobile magnetic gradient tensor system critically affects the precision of gradient measurements, thereby increasing ambiguity in target detection. This paper presents a rotational invariant-based method for locating and identifying ferromagnetic targets. Firstly, unit magnetic moment vector was derived based on the geometrical invariant, such that the intermediate eigenvector of the magnetic gradient tensor is perpendicular to the magnetic moment vector and the source-sensor displacement vector. Secondly, unit source-sensor displacement vector was derived based on the characteristic that the angle between magnetic moment vector and source-sensor displacement is a rotational invariant. By introducing a displacement vector between two measurement points, the magnetic moment vector and the source-sensor displacement vector were theoretically derived. To resolve the problem of measurement noises existing in the realistic detection applications, linear equations were formulated using invariants corresponding to several distinct measurement points and least square solution of magnetic moment vector and source-sensor displacement vector were obtained. Results of simulation and principal verification experiment showed the correctness of the analytical method, along with the practicability of the least square method.

Global plate tectonics and the secular motion of the pole

NASA Technical Reports Server (NTRS)

Soler, T.

1977-01-01

Astronomical data compiled during the last 70 years by the international organizations providing the coordinates of the instantaneous pole clearly shows a persistent drift of the mean pole. The differential contributions to the earth's second-order tensor of inertia were obtained and applied, resulting in no significant displacement of the earth's principal axis. In view of the above, the effect that theoretical geophysical models for absolute plate velocities may have on an apparent displacement of the mean pole as a consequence of station drifting was analyzed. The investigation also reports new values for the crustal tensor of inertia (assuming an ellipsoidal earth) and the orientation of its axis of figure, reopening the old speculation of a possible sliding of the whole crustover the upper mantle, including the supporting geophysical and astronomic evidence.

Solution 1H NMR characterization of the axial bonding of the two His in oxidized human cytoglobin

PubMed Central

Bondarenko, Vasyl; Dewilde, Sylvia; Moens, Luc; La Mar, Gerd N.

2008-01-01

Solution 1H NMR spectroscopy has been used to determine the relative strengths (covalency) of the two axial His-Fe bonds in paramagnetic, S = 1/2, human met-cytoglobin. The sequence specific assignments of crucial portions of the proximal and distal helices, together with the magnitude of hyperfine shifts and paramagnetic relaxation, establish that His81 and His113, at the canonical positions E7 and F8 in the myoglobin fold, respectively, are ligated to the iron. The characterized complex (~90%) in solution has protohemin oriented as in crystals, with the remaining ~10% exhibiting the hemin orientation rotated 180° about the α-, γ-meso axis. No evidence could be obtained for any five-coordinate complex (<1%) in equilibrium with the six-coordinate complexes. Extensive sequence-specific assignments on other dipolar shifted helical fragments and loops, together with available alternate crystal coordinates for the complex, allowed the robust determination of the orientation and anisotropies of the paramagnetic susceptibility tensor. The tilt of the major axis is controlled by the His-Fe-His vector, and the rhombic axes by the mean of the imidazole orientations for the two His. The anisotropy of the paramagnetic susceptibility tensor allowed the quantitative factoring of the hyperfine shifts for the two axial His to reveal indistinguishable pattern and magnitudes of the contact shifts or π spin densities, and hence, indistinguishable Fe-imidazole covalency for both Fe-His bonds. PMID:17002396

District Leadership for Effective Principal Evaluation and Support

ERIC Educational Resources Information Center

Kimball, Steven M.; Arrigoni, Jessica; Clifford, Matthew; Yoder, Maureen; Milanowski, Anthony

2015-01-01

Research demonstrating principals' impact on student learning outcomes has fueled the shift from principals as facilities managers to an emphasis on instructional leadership (Hallinger & Heck, 1996; Leithwood, Louis, Anderson, & Wahlstrom, 2004; Marzano, Waters, & McNulty, 2005). Principals are under increasing pressure to carry out…

Killing-Yano Symmetry in Supergravity Theories

NASA Astrophysics Data System (ADS)

Houri, Tsuyoshi

Killing-Yano symmetry has played an important role in the study of black hole physics. In supergravity theories, Killing-Yano symmetry is deformed by the presence of the fluxes which can be identified with skew-symmetric torsion. Therefore, we attempt to classify spacetimes admitting Killing-Yano symmetry with torsion. In particular, the classification problem of metrics admitting a principal Killing-Yano tensor with torsion is discussed.

Moment-tensor solutions estimated using optimal filter theory: Global seismicity, 2001

USGS Publications Warehouse

Sipkin, S.A.; Bufe, C.G.; Zirbes, M.D.

2003-01-01

This paper is the 12th in a series published yearly containing moment-tensor solutions computed at the US Geological Survey using an algorithm based on the theory of optimal filter design (Sipkin, 1982 and Sipkin, 1986b). An inversion has been attempted for all earthquakes with a magnitude, mb or MS, of 5.5 or greater. Previous listings include solutions for earthquakes that occurred from 1981 to 2000 (Sipkin, 1986b; Sipkin and Needham, 1989, Sipkin and Needham, 1991, Sipkin and Needham, 1992, Sipkin and Needham, 1993, Sipkin and Needham, 1994a and Sipkin and Needham, 1994b; Sipkin and Zirbes, 1996 and Sipkin and Zirbes, 1997; Sipkin et al., 1998, Sipkin et al., 1999, Sipkin et al., 2000a, Sipkin et al., 2000b and Sipkin et al., 2002).The entire USGS moment-tensor catalog can be obtained via anonymous FTP at ftp://ghtftp.cr.usgs.gov. After logging on, change directory to “momten”. This directory contains two compressed ASCII files that contain the finalized solutions, “mt.lis.Z” and “fmech.lis.Z”. “mt.lis.Z” contains the elements of the moment tensors along with detailed event information; “fmech.lis.Z” contains the decompositions into the principal axes and best double-couples. The fast moment-tensor solutions for more recent events that have not yet been finalized and added to the catalog, are gathered by month in the files “jan01.lis.Z”, etc. “fmech.doc.Z” describes the various fields.

Community ecology in 3D: Tensor decomposition reveals spatio-temporal dynamics of large ecological communities.

PubMed

Frelat, Romain; Lindegren, Martin; Denker, Tim Spaanheden; Floeter, Jens; Fock, Heino O; Sguotti, Camilla; Stäbler, Moritz; Otto, Saskia A; Möllmann, Christian

2017-01-01

Understanding spatio-temporal dynamics of biotic communities containing large numbers of species is crucial to guide ecosystem management and conservation efforts. However, traditional approaches usually focus on studying community dynamics either in space or in time, often failing to fully account for interlinked spatio-temporal changes. In this study, we demonstrate and promote the use of tensor decomposition for disentangling spatio-temporal community dynamics in long-term monitoring data. Tensor decomposition builds on traditional multivariate statistics (e.g. Principal Component Analysis) but extends it to multiple dimensions. This extension allows for the synchronized study of multiple ecological variables measured repeatedly in time and space. We applied this comprehensive approach to explore the spatio-temporal dynamics of 65 demersal fish species in the North Sea, a marine ecosystem strongly altered by human activities and climate change. Our case study demonstrates how tensor decomposition can successfully (i) characterize the main spatio-temporal patterns and trends in species abundances, (ii) identify sub-communities of species that share similar spatial distribution and temporal dynamics, and (iii) reveal external drivers of change. Our results revealed a strong spatial structure in fish assemblages persistent over time and linked to differences in depth, primary production and seasonality. Furthermore, we simultaneously characterized important temporal distribution changes related to the low frequency temperature variability inherent in the Atlantic Multidecadal Oscillation. Finally, we identified six major sub-communities composed of species sharing similar spatial distribution patterns and temporal dynamics. Our case study demonstrates the application and benefits of using tensor decomposition for studying complex community data sets usually derived from large-scale monitoring programs.

Electron configuration and hydrogen-bonding pattern in several thymine and uracil analogues studied by 1H-14N NQDR and DFT/QTAIM.

PubMed

Seliger, Janez; Žagar, Veselko; Latosińska, Magdalena; Latosińska, Jolanta Natalia

2012-08-02

Some thio- and aza-derivatives of natural nucleobases uracil and thymine: 2-thiouracil, 4-thiouracil, 6-methyl-2-thiouracil, 6-azauracil, and 6-aza-2-thiothymine have been studied experimentally in solid state by (1)H-(14)N NMR-NQR double resonance (NQDR) and theoretically by the Density Functional Theory (DFT)/Quantum Theory of Atoms in Molecules (QTAIM). The (14)N resonance frequencies have been measured at 173 and 295 K and assigned to particular nitrogen sites (-N═ and -NH-). The temperature factor has been found negligible. The changes in the molecular skeletons, electric charge distribution, intermolecular interactions pattern, and molecular aggregations caused by oxygen replacement with sulfur and carbon replacement with nitrogen are discussed in detail. Correlations between all the principal components of the (14)N quadrupole coupling tensor have been found helpful in the search for the experimental (14)N NQR frequencies, their assignment to a particular nitrogen positions and estimation of the strength of the inter- and intramolecular interactions. The variation in the NQR parameters have been mainly related to the variation in the population of π-electron orbital. For thiouracil derivatives a general trend is that the stronger the hydrogen bond is, the lower is the asymmetry parameter, while for thymine and 6-aza-2-thiotymine, the opposite relation holds. Differences in correlations of the principal components of the (14)N quadrupole coupling tensor at the amino and iminonitrogen positions in heterocyclic rings are discussed. The effect of C→H and C→N substitution at the amino nitrogen position and C→N substitution at the iminonitrogen position on the quadrupole coupling tensor is analyzed. This study also demonstrates the advantages of combining NQR and DFT/QTAIM to predict an unsolved crystalline structure of 4-thiouracil.

Dark neutrino interactions make gravitational waves blue

NASA Astrophysics Data System (ADS)

Ghosh, Subhajit; Khatri, Rishi; Roy, Tuhin S.

2018-03-01

New interactions of neutrinos can stop them from free-streaming in the early Universe even after the weak decoupling epoch. This results in the enhancement of the primordial gravitational wave amplitude on small scales compared to the standard Λ CDM prediction. In this paper, we calculate the effect of dark matter neutrino interactions in CMB tensor B -modes spectrum. We show that the effect of new neutrino interactions generates a scale- or ℓ-dependent imprint in the CMB B -modes power spectrum at ℓ≳100 . In the event that primordial B -modes are detected by future experiments, a departure from scale invariance, with a blue spectrum, may not necessarily mean failure of simple inflationary models but instead may be a sign of nonstandard interactions of relativistic particles. New interactions of neutrinos also induce a phase shift in the CMB B -mode power spectrum which cannot be mimicked by simple modifications of the primordial tensor power spectrum. There is rich information hidden in the CMB B -modes spectrum beyond just the tensor-to-scalar ratio.

Analysis of the bond-valence method for calculating (29) Si and (31) P magnetic shielding in covalent network solids.

PubMed

Holmes, Sean T; Alkan, Fahri; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

2016-07-05

(29) Si and (31) P magnetic-shielding tensors in covalent network solids have been evaluated using periodic and cluster-based calculations. The cluster-based computational methodology employs pseudoatoms to reduce the net charge (resulting from missing co-ordination on the terminal atoms) through valence modification of terminal atoms using bond-valence theory (VMTA/BV). The magnetic-shielding tensors computed with the VMTA/BV method are compared to magnetic-shielding tensors determined with the periodic GIPAW approach. The cluster-based all-electron calculations agree with experiment better than the GIPAW calculations, particularly for predicting absolute magnetic shielding and for predicting chemical shifts. The performance of the DFT functionals CA-PZ, PW91, PBE, rPBE, PBEsol, WC, and PBE0 are assessed for the prediction of (29) Si and (31) P magnetic-shielding constants. Calculations using the hybrid functional PBE0, in combination with the VMTA/BV approach, result in excellent agreement with experiment. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Detailed fault structure of the 2000 Western Tottori, Japan, earthquake sequence

USGS Publications Warehouse

Fukuyama, E.; Ellsworth, W.L.; Waldhauser, F.; Kubo, A.

2003-01-01

We investigate the faulting process of the aftershock region of the 2000 western Tottori earthquake (Mw 6.6) by combining aftershock hypocenters and moment tensor solutions. Aftershock locations were precisely determined by the double difference method using P- and S-phase arrival data of the Japan Meteorological Agency unified catalog. By combining the relocated hypocenters and moment tensor solutions of aftershocks by broadband waveform inversion of FREESIA (F-net), we successfully resolved very detailed fault structures activated by the mainshock. The estimated fault model resolves 15 individual fault segments that are consistent with both aftershock distribution and focal mechanism solutions. Rupture in the mainshock was principally confined to the three fault elements in the southern half of the zone, which is also where the earliest aftershocks concentrate. With time, the northern part of the zone becomes activated, which is also reflected in the postseismic deformation field. From the stress tensor analysis of aftershock focal mechanisms, we found a rather uniform stress field in the aftershock region, although fault strikes were scattered. The maximum stress direction is N107??E, which is consistent with the tectonic stress field in this region. In the northern part of the fault, where no slip occurred during the mainshock but postseismic slip was observed, the maximum stress direction of N130??E was possible as an alternative solution of stress tensor inversion.

Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

NASA Astrophysics Data System (ADS)

Suzuki, Atsushi; Oku, Takeo

2016-02-01

Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of 13C, 14N and 1H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in 13C, 14N and 1H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.

Growth patterns for shape-shifting elastic bilayers.

PubMed

van Rees, Wim M; Vouga, Etienne; Mahadevan, L

2017-10-31

Inspired by the differential-growth-driven morphogenesis of leaves, flowers, and other tissues, there is increasing interest in artificial analogs of these shape-shifting thin sheets made of active materials that respond to environmental stimuli such as heat, light, and humidity. But how can we determine the growth patterns to achieve a given shape from another shape? We solve this geometric inverse problem of determining the growth factors and directions (the metric tensors) for a given isotropic elastic bilayer to grow into a target shape by posing and solving an elastic energy minimization problem. A mathematical equivalence between bilayers and curved monolayers simplifies the inverse problem considerably by providing algebraic expressions for the growth metric tensors in terms of those of the final shape. This approach also allows us to prove that we can grow any target surface from any reference surface using orthotropically growing bilayers. We demonstrate this by numerically simulating the growth of a flat sheet into a face, a cylindrical sheet into a flower, and a flat sheet into a complex canyon-like structure.

Growth patterns for shape-shifting elastic bilayers

PubMed Central

van Rees, Wim M.; Vouga, Etienne; Mahadevan, L.

2017-01-01

Inspired by the differential-growth-driven morphogenesis of leaves, flowers, and other tissues, there is increasing interest in artificial analogs of these shape-shifting thin sheets made of active materials that respond to environmental stimuli such as heat, light, and humidity. But how can we determine the growth patterns to achieve a given shape from another shape? We solve this geometric inverse problem of determining the growth factors and directions (the metric tensors) for a given isotropic elastic bilayer to grow into a target shape by posing and solving an elastic energy minimization problem. A mathematical equivalence between bilayers and curved monolayers simplifies the inverse problem considerably by providing algebraic expressions for the growth metric tensors in terms of those of the final shape. This approach also allows us to prove that we can grow any target surface from any reference surface using orthotropically growing bilayers. We demonstrate this by numerically simulating the growth of a flat sheet into a face, a cylindrical sheet into a flower, and a flat sheet into a complex canyon-like structure. PMID:29078336

Measurements of relative chemical shift tensor orientations in solid-state NMR: new slow magic angle spinning dipolar recoupling experiments.

PubMed

Jurd, Andrew P S; Titman, Jeremy J

2009-08-28

Solid-state NMR experiments can be used to determine conformational parameters, such as interatomic distances and torsion angles. The latter can be obtained from measurements of the relative orientation of two chemical shift tensors, if the orientation of these with respect to the surrounding bonds is known. In this paper, a new rotor-synchronized magic angle spinning (MAS) dipolar correlation experiment is described which can be used in this way. Because the experiment requires slow MAS rates, a novel recoupling sequence, designed using symmetry principles, is incorporated into the mixing period. This recoupling sequence is based in turn on a new composite cyclic pulse referred to as COAST (for combined offset and anisotropy stabilization). The new COAST-C7(2)(1) sequence is shown to give good theoretical and experimental recoupling efficiency, even when the CSA far exceeds the MAS rate. In this regime, previous recoupling sequences, such as POST-C7(2)(1), exhibit poor recoupling performance. The effectiveness of the new method has been explored by a study of the dipeptide L-phenylalanyl-L-phenylalanine.

Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution.

PubMed

Hallwass, Fernando; Teles, Rubens R; Hellemann, Erich; Griesinger, Christian; Gil, Roberto R; Navarro-Vázquez, Armando

2018-05-01

Mechanical compression of polymer gels provides a simple way for the measurement of residual chemical shift anisotropies, which then can be employed, on its own, or in combination with residual dipolar couplings, for structural elucidation purposes. Residual chemical shift anisotropies measured using compression devices needed a posteriori correction to account for the increase of the polymer to solvent ratio inside the swollen gel. This correction has been cast before in terms of a single-free parameter which, as shown here, can be simultaneously optimized along with the components of the alignment tensor while still retaining discriminating power of the different relative configurations as illustrated in the stereochemical analysis of α-santonin and 10-epi-8-deoxycumambrin B. Copyright © 2018 John Wiley & Sons, Ltd.

The influence of sulfur configuration in 1 H NMR chemical shifts of diasteromeric five-membered cyclic sulfites.

PubMed

Obregón-Mendoza, Marco A; Sánchez-Castellanos, Mariano; Cuevas, Gabriel; Gnecco, Dino; Cassani, Julia; Poveda-Jaramillo, Juan C; Reynolds, William F; Enríquez, Raúl G

2017-03-01

The effect of the stereochemistry of the sulfur atom on 1 H chemical shifts of the diasteromeric pair of cyclic sulfites of 4-[methoxy(4-nitrophenyl)methyl]-5-phenyl-1,3,2-dioxathiolan-2-oxide was investigated. The complete 1 H and 13 C NMR spectral assignment was achieved by the use of one-dimensional and two-dimensional NMR techniques in combination with X-ray data. A correlation of experimental data with theoretical calculations of chemical shift tensors using density functional theory and topological theory of atoms in molecules was made. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Sprays and Cartan projective connections

NASA Astrophysics Data System (ADS)

Saunders, D. J.

2004-10-01

Around 80 years ago, several authors (for instance H. Weyl, T.Y. Thomas, J. Douglas and J.H.C. Whitehead) studied the projective geometry of paths, using the methods of tensor calculus. The principal object of study was a spray, namely a homogeneous second-order differential equation, or more generally a projective equivalence class of sprays. At around the same time, E. Cartan studied the same topic from a different point of view, by imagining a projective space attached to a manifold, or, more generally, attached to a `manifold of elements'; the infinitesimal `glue' may be interpreted in modern language as a Cartan projective connection on a principal bundle. This paper describes the geometrical relationship between these two points of view.

Identifying isotropic events using a regional moment tensor inversion

DOE PAGES

Ford, Sean R.; Dreger, Douglas S.; Walter, William R.

2009-01-17

We calculate the deviatoric and isotropic source components for 17 explosions at the Nevada Test Site, as well as 12 earthquakes and 3 collapses in the surrounding region of the western United States, using a regional time domain full waveform inversion for the complete moment tensor. The events separate into specific populations according to their deviation from a pure double-couple and ratio of isotropic to deviatoric energy. The separation allows for anomalous event identification and discrimination between explosions, earthquakes, and collapses. Confidence regions of the model parameters are estimated from the data misfit by assuming normally distributed parameter values. Wemore » investigate the sensitivity of the resolved parameters of an explosion to imperfect Earth models, inaccurate event depths, and data with low signal-to-noise ratio (SNR) assuming a reasonable azimuthal distribution of stations. In the band of interest (0.02–0.10 Hz) the source-type calculated from complete moment tensor inversion is insensitive to velocity model perturbations that cause less than a half-cycle shift (<5 s) in arrival time error if shifting of the waveforms is allowed. The explosion source-type is insensitive to an incorrect depth assumption (for a true depth of 1 km), and the goodness of fit of the inversion result cannot be used to resolve the true depth of the explosion. Noise degrades the explosive character of the result, and a good fit and accurate result are obtained when the signal-to-noise ratio is greater than 5. We assess the depth and frequency dependence upon the resolved explosive moment. As the depth decreases from 1 km to 200 m, the isotropic moment is no longer accurately resolved and is in error between 50 and 200%. Furthermore, even at the most shallow depth the resultant moment tensor is dominated by the explosive component when the data have a good SNR.« less

The Bloch equation with terms induced by an electric field

NASA Astrophysics Data System (ADS)

Garbacz, Piotr

2018-01-01

The Bloch equation of the nuclear magnetization of spin-1/2 nuclei in molecules, which have permanent electric dipole moments μe that are placed simultaneously in a magnetic field B and an electric field E, is derived. It is shown that if the principal components of the nuclear magnetic shielding tensor σ and the dipole moment μe are known, then the measurement of the transverse component to the magnetic field B of the nuclear magnetization, which is induced by the application of the electric field oscillating at the half of the spin precession frequency, allows determining the orientation of the dipole moment μe with respect to the principal axis system of the symmetric part of the tensor σ. Four-component relativistic density functional theory computations, which have been performed for several molecules containing heavy nuclei, i.e., 207Pb, 205Tl, 199Hg, 195Pt, and 125Te, indicate that coefficients of the relaxation matrix perturbed by the electric field E are in favorable cases of the order of 1000 pm2 V-2 T-2. Therefore, the spin dynamics is perturbed at experimentally observable levels for the strengths of electric and magnetic fields E = 5 kV/mm and B = 10 T, respectively.

A generalized electro-elastic theory of polymer networks

NASA Astrophysics Data System (ADS)

Cohen, Noy

2018-01-01

A rigorous multi-scale analysis of the electromechanical coupling in dielectric polymers is conducted. The body couples stemming from a misalignment between the electric field and the electric-dipole density vector are studied and the conservation laws for polymer networks are derived. Using variational principles, expressions for the polarization and the stress are determined. Interestingly, it is found that the stress tensor resulting from coupled loadings in which the electric field is misaligned with the principal stretch directions is not symmetric and the asymmetry arises from the body couples. Next, the electro-mechanical response of a chain is analyzed. The deformations of the individual polymer chains are related to the macroscopic deformation via two highly non-linear constraints - the first pertaining to the compatibility of the local deformations with the imposed macroscopic one and the second stems from the symmetric part of the stress at equilibrium. In accord with the proposed framework, an amended three-chains model is introduced. The predictions of this model are found to be in excellent agreement with experimental findings. Lastly, the behavior of a polymer subjected to a simple shear and an electric field is studied. The offset between the electric field and the principal directions gives rise to body couples, a polarization that is not aligned with the electric field, and an asymmetric stress tensor.

Differential Geometry and Lie Groups for Physicists

NASA Astrophysics Data System (ADS)

Fecko, Marián.

2006-10-01

Introduction; 1. The concept of a manifold; 2. Vector and tensor fields; 3. Mappings of tensors induced by mappings of manifolds; 4. Lie derivative; 5. Exterior algebra; 6. Differential calculus of forms; 7. Integral calculus of forms; 8. Particular cases and applications of Stoke's Theorem; 9. Poincaré Lemma and cohomologies; 10. Lie Groups - basic facts; 11. Differential geometry of Lie Groups; 12. Representations of Lie Groups and Lie Algebras; 13. Actions of Lie Groups and Lie Algebras on manifolds; 14. Hamiltonian mechanics and symplectic manifolds; 15. Parallel transport and linear connection on M; 16. Field theory and the language of forms; 17. Differential geometry on TM and T*M; 18. Hamiltonian and Lagrangian equations; 19. Linear connection and the frame bundle; 20. Connection on a principal G-bundle; 21. Gauge theories and connections; 22. Spinor fields and Dirac operator; Appendices; Bibliography; Index.

Differential Geometry and Lie Groups for Physicists

NASA Astrophysics Data System (ADS)

Fecko, Marián.

2011-03-01

Introduction; 1. The concept of a manifold; 2. Vector and tensor fields; 3. Mappings of tensors induced by mappings of manifolds; 4. Lie derivative; 5. Exterior algebra; 6. Differential calculus of forms; 7. Integral calculus of forms; 8. Particular cases and applications of Stoke's Theorem; 9. Poincaré Lemma and cohomologies; 10. Lie Groups - basic facts; 11. Differential geometry of Lie Groups; 12. Representations of Lie Groups and Lie Algebras; 13. Actions of Lie Groups and Lie Algebras on manifolds; 14. Hamiltonian mechanics and symplectic manifolds; 15. Parallel transport and linear connection on M; 16. Field theory and the language of forms; 17. Differential geometry on TM and T*M; 18. Hamiltonian and Lagrangian equations; 19. Linear connection and the frame bundle; 20. Connection on a principal G-bundle; 21. Gauge theories and connections; 22. Spinor fields and Dirac operator; Appendices; Bibliography; Index.

Are Changing School Needs Reflected in Principal Job Ads?

ERIC Educational Resources Information Center

Richardson, Jayson W.; Watts, Dana Specker; Hollis, Ericka; McLeod, Scott

2016-01-01

The roles of the school principal continue to evolve due to shifting demands as well as ever-changing organizational needs. As new leadership skill sets emerge, we might expect school systems to respond by actively seeking different credentials, experiences, and dispositions of their principal candidates. This study of 279 principal job…

Electron Magnetic Resonance of X-Irradiated Potassium Hydrogen Maleate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heller, H. C.; Cole, T.

1962-12-01

X irradiation of a single crystal of potassium hydrogen maleate HOOCCH = CHCOOK was found to produce a free radical in which the unpaired electron interacts with only two protons. The electron magnetic resonance of this radical, shown to be OOCCH = CHCOO-, indicates that it is oriented in the host crystal in the same way as the parent hydrogen maleate ion. The principal values of the proton hyperfine tensors of the radical are; -19.0, -28.4, and -8.0 Mc. The rather small principal values and their directions indicate that the unpaired electron in the radical is in a p pimore » orbital delocalized over the whole radical, including the carboxyl groupa. The directions of the principal values are in agreement with the cis-structure of the parent molecule. The utilization of emr spectra in differentiating between cis- and trans-structures of radicals is briefly discussed.« less

Backbone-only restraints for fast determination of the protein fold: The role of paramagnetism-based restraints. Cytochrome b562 as an example

NASA Astrophysics Data System (ADS)

Banci, Lucia; Bertini, Ivano; Felli, Isabella C.; Sarrou, Josephine

2005-02-01

CH α residual dipolar couplings (Δ rdc's) were measured for the oxidized cytochrome b562 from Escherichia coli as a result of its partial self-orientation in high magnetic fields due to the anisotropy of the overall magnetic susceptibility tensor. Both the low spin iron (III) heme and the four-helix bundle fold contribute to the magnetic anisotropy tensor. CH α Δ rdc's, which span a larger range than the analogous NH values (already available in the literature) sample large space variations at variance with NH Δ rdc's, which are largely isooriented within α helices. The whole structure is now significantly refined with the chemical shift index and CH α Δ rdc's. The latter are particularly useful also in defining the molecular magnetic anisotropy parameters. It is shown here that the backbone folding can be conveniently and accurately determined using backbone restraints only, which include NOEs, hydrogen bonds, residual dipolar couplings, pseudocontact shifts, and chemical shift index. All these restraints are easily and quickly determined from the backbone assignment. The calculated backbone structure is comparable to that obtained by using also side chain restraint. Furthermore, the structure obtained with backbone only restraints is, in its whole, very similar to that obtained with the complete set of restraints. The paramagnetism based restraints are shown to be absolutely relevant, especially for Δ rdc's.

Community ecology in 3D: Tensor decomposition reveals spatio-temporal dynamics of large ecological communities

PubMed Central

Lindegren, Martin; Denker, Tim Spaanheden; Floeter, Jens; Fock, Heino O.; Sguotti, Camilla; Stäbler, Moritz; Otto, Saskia A.; Möllmann, Christian

2017-01-01

Understanding spatio-temporal dynamics of biotic communities containing large numbers of species is crucial to guide ecosystem management and conservation efforts. However, traditional approaches usually focus on studying community dynamics either in space or in time, often failing to fully account for interlinked spatio-temporal changes. In this study, we demonstrate and promote the use of tensor decomposition for disentangling spatio-temporal community dynamics in long-term monitoring data. Tensor decomposition builds on traditional multivariate statistics (e.g. Principal Component Analysis) but extends it to multiple dimensions. This extension allows for the synchronized study of multiple ecological variables measured repeatedly in time and space. We applied this comprehensive approach to explore the spatio-temporal dynamics of 65 demersal fish species in the North Sea, a marine ecosystem strongly altered by human activities and climate change. Our case study demonstrates how tensor decomposition can successfully (i) characterize the main spatio-temporal patterns and trends in species abundances, (ii) identify sub-communities of species that share similar spatial distribution and temporal dynamics, and (iii) reveal external drivers of change. Our results revealed a strong spatial structure in fish assemblages persistent over time and linked to differences in depth, primary production and seasonality. Furthermore, we simultaneously characterized important temporal distribution changes related to the low frequency temperature variability inherent in the Atlantic Multidecadal Oscillation. Finally, we identified six major sub-communities composed of species sharing similar spatial distribution patterns and temporal dynamics. Our case study demonstrates the application and benefits of using tensor decomposition for studying complex community data sets usually derived from large-scale monitoring programs. PMID:29136658

A framework for incorporating DTI Atlas Builder registration into Tract-Based Spatial Statistics and a simulated comparison to standard TBSS.

PubMed

Leming, Matthew; Steiner, Rachel; Styner, Martin

2016-02-27

Tract-based spatial statistics (TBSS) 6 is a software pipeline widely employed in comparative analysis of the white matter integrity from diffusion tensor imaging (DTI) datasets. In this study, we seek to evaluate the relationship between different methods of atlas registration for use with TBSS and different measurements of DTI (fractional anisotropy, FA, axial diffusivity, AD, radial diffusivity, RD, and medial diffusivity, MD). To do so, we have developed a novel tool that builds on existing diffusion atlas building software, integrating it into an adapted version of TBSS called DAB-TBSS (DTI Atlas Builder-Tract-Based Spatial Statistics) by using the advanced registration offered in DTI Atlas Builder 7 . To compare the effectiveness of these two versions of TBSS, we also propose a framework for simulating population differences for diffusion tensor imaging data, providing a more substantive means of empirically comparing DTI group analysis programs such as TBSS. In this study, we used 33 diffusion tensor imaging datasets and simulated group-wise changes in this data by increasing, in three different simulations, the principal eigenvalue (directly altering AD), the second and third eigenvalues (RD), and all three eigenvalues (MD) in the genu, the right uncinate fasciculus, and the left IFO. Additionally, we assessed the benefits of comparing the tensors directly using a functional analysis of diffusion tensor tract statistics (FADTTS 10 ). Our results indicate comparable levels of FA-based detection between DAB-TBSS and TBSS, with standard TBSS registration reporting a higher rate of false positives in other measurements of DTI. Within the simulated changes investigated here, this study suggests that the use of DTI Atlas Builder's registration enhances TBSS group-based studies.

Spatially Resolved Measurement of the Stress Tensor in Thin Membranes Using Bending Waves

NASA Astrophysics Data System (ADS)

Waitz, Reimar; Lutz, Carolin; Nößner, Stephan; Hertkorn, Michael; Scheer, Elke

2015-04-01

The mode shape of bending waves in thin silicon and silicon-carbide membranes is measured as a function of space and time, using a phase-shift interferometer with stroboscopic light. The mode shapes hold information about all the relevant mechanical parameters of the samples, including the spatial distribution of static prestress. We present a simple algorithm to obtain a map of the lateral tensor components of the prestress, with a spatial resolution much better than the wavelength of the bending waves. The method is not limited to measuring the stress of bending waves. It is applicable in almost any situation, where the fields determining the state of the system can be measured as a function of space and time.

The Principal as Instructional Leader: A Handbook for Supervisors. 2nd Edition

ERIC Educational Resources Information Center

Zepeda, Sally J.

2007-01-01

Very few people would disagree that the work of the principal is multifaceted, hectic, and fraught with uncertainties, and given the ongoing press for accountability, the very work of the principal as instructional leader is shifting to ensure "results." There are myriad day-to-day activities that take principals away from the important work of…

Precise determination of lattice phase shifts and mixing angles

DOE PAGES

Lu, Bing -Nan; Lähde, Timo A.; Lee, Dean; ...

2016-07-09

Here, we introduce a general and accurate method for determining lattice phase shifts and mixing angles, which is applicable to arbitrary, non-cubic lattices. Our method combines angular momentum projection, spherical wall boundaries and an adjustable auxiliary potential. This allows us to construct radial lattice wave functions and to determine phase shifts at arbitrary energies. For coupled partial waves, we use a complex-valued auxiliary potential that breaks time-reversal invariance. We benchmark our method using a system of two spin-1/2 particles interacting through a finite-range potential with a strong tensor component. We are able to extract phase shifts and mixing angles formore » all angular momenta and energies, with precision greater than that of extant methods. We discuss a wide range of applications from nuclear lattice simulations to optical lattice experiments.« less

White Matter Glia Pathology in Autism

DTIC Science & Technology

2013-09-01

www.ncbi.nlm.nih.gov/pubmed/21078227 5 . Sundaram SK, Kumar A, Makki MI, Behen ME, Chugani HT , Chugani DC. Diffusion tensor imaging of frontal lobe in autism ...AD_________________ Award Number: W81XWH-12-1-0302 TITLE: White matter glia pathology in autism PRINCIPAL INVESTIGATOR...COVERED 01 September 2012 – 31 August 2013 4. TITLE AND SUBTITLE White matter glia pathology in autism 5a. CONTRACT NUMBER W81XWH-12-1-0302 5b

Lienard--Wiechert fields and general relativity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Newman, E.T.

1974-01-01

An analogy is extablished between the Lienard-Weichart solutions of the Maxwell equations and the Robinson-Trautman solutions of the einstein equations by virtue of the fact that a principal null vector field of either the Maxwell or Weyl tensor in each case satisfies the following four conditions: (1) The field is a geodesic field, (2) it has nonvanishing divergence, (3) it is shear free, and (4) it is twist (or curl) free. (auth)

Visual experience and subsequent sleep induce sequential plastic changes in putative inhibitory and excitatory cortical neurons

PubMed Central

Aton, Sara J.; Broussard, Christopher; Dumoulin, Michelle; Seibt, Julie; Watson, Adam; Coleman, Tammi; Frank, Marcos G.

2013-01-01

Ocular dominance plasticity in the developing primary visual cortex is initiated by monocular deprivation (MD) and consolidated during subsequent sleep. To clarify how visual experience and sleep affect neuronal activity and plasticity, we continuously recorded extragranular visual cortex fast-spiking (FS) interneurons and putative principal (i.e., excitatory) neurons in freely behaving cats across periods of waking MD and post-MD sleep. Consistent with previous reports in mice, MD induces two related changes in FS interneurons: a response shift in favor of the closed eye and depression of firing. Spike-timing–dependent depression of open-eye–biased principal neuron inputs to FS interneurons may mediate these effects. During post-MD nonrapid eye movement sleep, principal neuron firing increases and becomes more phase-locked to slow wave and spindle oscillations. Ocular dominance (OD) shifts in favor of open-eye stimulation—evident only after post-MD sleep—are proportional to MD-induced changes in FS interneuron activity and to subsequent sleep-associated changes in principal neuron activity. OD shifts are greatest in principal neurons that fire 40–300 ms after neighboring FS interneurons during post-MD slow waves. Based on these data, we propose that MD-induced changes in FS interneurons play an instructive role in ocular dominance plasticity, causing disinhibition among open-eye–biased principal neurons, which drive plasticity throughout the visual cortex during subsequent sleep. PMID:23300282

Diffusion tensor imaging in evaluation of human skeletal muscle injury.

PubMed

Zaraiskaya, Tatiana; Kumbhare, Dinesh; Noseworthy, Michael D

2006-08-01

To explore the capability and reliability of diffusion tensor magnetic resonance imaging (DTI) in the evaluation of human skeletal muscle injury. DTI of four patients with gastrocnemius and soleus muscles injuries was compared to eight healthy controls. Imaging was performed using a GE 3.0T short-bore scanner. A diffusion-weighted 2D spin echo echo-planar imaging (EPI) pulse sequence optimized for skeletal muscle was used. From a series of axially acquired diffusion tensor images the diffusion tensor eigenparameters (eigenvalues and eigenvectors), fractional anisotropy (FA), and apparent diffusion coefficient (ADC) were calculated and compared for injured and healthy calf muscles. Two dimensional (2D) projection maps of the principal eigenvectors were plotted to visualize the healthy and pathologic muscle fiber architectures. Clear differences in FA and ADC were observed in injured skeletal muscle, compared to healthy controls. Mean control FA was 0.23 +/- 0.02 for medial and lateral gastrocnemius (mg and lg) muscles, and 0.20 +/- 0.02 for soleus (sol) muscles. In all patients FA values were reduced compared to controls, to as low as 0.08 +/- 0.02. The ADC in controls ranged from 1.41 to 1.31 x 10(-9) m(2)/second, while in patients this was consistently higher. The 2D projection maps revealed muscle fiber disorder in injured calves, while in healthy controls the 2D projection maps show a well organized (ordered) fiber structure. DTI is a suitable method to assess human calf muscle injury.

Anisotropic Mesoscale Eddy Transport in Ocean General Circulation Models

NASA Astrophysics Data System (ADS)

Reckinger, S. J.; Fox-Kemper, B.; Bachman, S.; Bryan, F.; Dennis, J.; Danabasoglu, G.

2014-12-01

Modern climate models are limited to coarse-resolution representations of large-scale ocean circulation that rely on parameterizations for mesoscale eddies. The effects of eddies are typically introduced by relating subgrid eddy fluxes to the resolved gradients of buoyancy or other tracers, where the proportionality is, in general, governed by an eddy transport tensor. The symmetric part of the tensor, which represents the diffusive effects of mesoscale eddies, is universally treated isotropically in general circulation models. Thus, only a single parameter, namely the eddy diffusivity, is used at each spatial and temporal location to impart the influence of mesoscale eddies on the resolved flow. However, the diffusive processes that the parameterization approximates, such as shear dispersion, potential vorticity barriers, oceanic turbulence, and instabilities, typically have strongly anisotropic characteristics. Generalizing the eddy diffusivity tensor for anisotropy extends the number of parameters to three: a major diffusivity, a minor diffusivity, and the principal axis of alignment. The Community Earth System Model (CESM) with the anisotropic eddy parameterization is used to test various choices for the newly introduced parameters, which are motivated by observations and the eddy transport tensor diagnosed from high resolution simulations. Simply setting the ratio of major to minor diffusivities to a value of five globally, while aligning the major axis along the flow direction, improves biogeochemical tracer ventilation and reduces global temperature and salinity biases. These effects can be improved even further by parameterizing the anisotropic transport mechanisms in the ocean.

Revolutionary Leadership

ERIC Educational Resources Information Center

Bossi, Mike

2007-01-01

Today, the principal's role has shifted from managing and evaluating individual instructors to creating and maintaining data-driven collaborative cultures. With a clear focus upon the achievement of all students, the principal must serve as both instructional leader and learning leader. This requires new skills sets. The principal must now be able…

An Efficient Method for Automatic Road Extraction Based on Multiple Features from LiDAR Data

NASA Astrophysics Data System (ADS)

Li, Y.; Hu, X.; Guan, H.; Liu, P.

2016-06-01

The road extraction in urban areas is difficult task due to the complicated patterns and many contextual objects. LiDAR data directly provides three dimensional (3D) points with less occlusions and smaller shadows. The elevation information and surface roughness are distinguishing features to separate roads. However, LiDAR data has some disadvantages are not beneficial to object extraction, such as the irregular distribution of point clouds and lack of clear edges of roads. For these problems, this paper proposes an automatic road centerlines extraction method which has three major steps: (1) road center point detection based on multiple feature spatial clustering for separating road points from ground points, (2) local principal component analysis with least squares fitting for extracting the primitives of road centerlines, and (3) hierarchical grouping for connecting primitives into complete roads network. Compared with MTH (consist of Mean shift algorithm, Tensor voting, and Hough transform) proposed in our previous article, this method greatly reduced the computational cost. To evaluate the proposed method, the Vaihingen data set, a benchmark testing data provided by ISPRS for "Urban Classification and 3D Building Reconstruction" project, was selected. The experimental results show that our method achieve the same performance by less time in road extraction using LiDAR data.

Changes in Frontoparietotemporal Connectivity following Do-As-I-Do Imitation Training in Chimpanzees ( Pan troglodytes).

PubMed

Pope, Sarah M; Taglialatela, Jared P; Skiba, Sara A; Hopkins, William D

2018-03-01

Human imitation is supported by an underlying "mirror system" principally composed of inferior frontal, inferior parietal, and superior temporal cortical regions. Across primate species, differences in frontoparietotemporal connectivity have been hypothesized to explain phylogenetic variation in imitative abilities. However, if and to what extent these regions are involved in imitation in nonhuman primates is unknown. We hypothesized that "Do As I Do" (DAID) imitation training would enhance white matter integrity within and between frontoparietotemporal regions. To this end, four captive chimpanzees ( Pan troglodytes) were trained to reproduce 23 demonstrated actions, and four age-/sex-matched controls were trained to produce basic husbandry behaviors in response to manual cues. Diffusion tensor images were acquired before and after 600 min of training over an average of 112 days. Bilateral and asymmetrical changes in frontoparietotemporal white matter integrity were compared between DAID trained subjects and controls. We found that imitation trained subjects exhibited leftward shifts in both mean fractional anisotropy and tract strength asymmetry measures in brain regions within the mirror system. This is the first report of training-induced changes in white matter integrity in chimpanzees and suggests that frontoparietotemporal connectivity, particularly in the left hemisphere, may have facilitated the emergence of increasingly complex imitation learning abilities.

Functional magnetic resonance imaging.

PubMed

Buchbinder, Bradley R

2016-01-01

Functional magnetic resonance imaging (fMRI) maps the spatiotemporal distribution of neural activity in the brain under varying cognitive conditions. Since its inception in 1991, blood oxygen level-dependent (BOLD) fMRI has rapidly become a vital methodology in basic and applied neuroscience research. In the clinical realm, it has become an established tool for presurgical functional brain mapping. This chapter has three principal aims. First, we review key physiologic, biophysical, and methodologic principles that underlie BOLD fMRI, regardless of its particular area of application. These principles inform a nuanced interpretation of the BOLD fMRI signal, along with its neurophysiologic significance and pitfalls. Second, we illustrate the clinical application of task-based fMRI to presurgical motor, language, and memory mapping in patients with lesions near eloquent brain areas. Integration of BOLD fMRI and diffusion tensor white-matter tractography provides a road map for presurgical planning and intraoperative navigation that helps to maximize the extent of lesion resection while minimizing the risk of postoperative neurologic deficits. Finally, we highlight several basic principles of resting-state fMRI and its emerging translational clinical applications. Resting-state fMRI represents an important paradigm shift, focusing attention on functional connectivity within intrinsic cognitive networks. © 2016 Elsevier B.V. All rights reserved.

Phase transition studied by 7Li nuclear magnetic resonance in LiXSO4 (X = K, Rb, Cs and NH4) single crystals

NASA Astrophysics Data System (ADS)

Lim, Ae Ran; Choh, Sung Ho; Jeong, Se-Young

2000-11-01

The temperature dependences of 7Li nuclear magnetic resonance in LiXSO4 (X = K, Rb, Cs, and NH4) single crystals grown by the slow evaporation method have been investigated by employing a Bruker FT NMR spectrometer. From the experimental data, the nuclear quadrupole constant, the asymmetry parameter and the principal axes of the EFG tensor were determined, and the results were compared with the crystal structure. The temperature dependences of the quadrupole parameters were explained with a single torsional mode of the Li-O bond by the Bayer theory. All the LiO4 tetrahedra in four different crystals showed torsional motion about the X-axis of the EFG tensor. Based on these results, the differences in atomic weight of X in the LiXSO4 single crystals are responsible for the differences in the torsional angular frequencies.

Magnetic hyperbolic optical metamaterials

DOE PAGES

Kruk, Sergey S.; Wong, Zi Jing; Pshenay-Severin, Ekaterina; ...

2016-04-13

Strongly anisotropic media where the principal components of electric permittivity or magnetic permeability tensors have opposite signs are termed as hyperbolic media. Such media support propagating electromagnetic waves with extremely large wave vectors exhibiting unique optical properties. However, in all artificial and natural optical materials studied to date, the hyperbolic dispersion originates solely from the electric response. This then restricts material functionality to one polarization of light and inhibits free-space impedance matching. Such restrictions can be overcome in media having components of opposite signs for both electric and magnetic tensors. Here we present the experimental demonstration of the magnetic hyperbolicmore » dispersion in three-dimensional metamaterials. We also measure metamaterial isofrequency contours and reveal the topological phase transition between the elliptic and hyperbolic dispersion. In the hyperbolic regime, we demonstrate the strong enhancement of thermal emission, which becomes directional, coherent and polarized. These findings show the possibilities for realizing efficient impedance-matched hyperbolic media for unpolarized light.« less

A Thermodynamically Consistent Damage Model for Advanced Composites

NASA Technical Reports Server (NTRS)

Maimi, Pere; Camanho, Pedro P.; Mayugo, Joan-Andreu; Davila, Carlos G.

2006-01-01

A continuum damage model for the prediction of damage onset and structural collapse of structures manufactured in fiber-reinforced plastic laminates is proposed. The principal damage mechanisms occurring in the longitudinal and transverse directions of a ply are represented by a damage tensor that is fixed in space. Crack closure under load reversal effects are taken into account using damage variables established as a function of the sign of the components of the stress tensor. Damage activation functions based on the LaRC04 failure criteria are used to predict the different damage mechanisms occurring at the ply level. The constitutive damage model is implemented in a finite element code. The objectivity of the numerical model is assured by regularizing the dissipated energy at a material point using Bazant's Crack Band Model. To verify the accuracy of the approach, analyses of coupon specimens were performed, and the numerical predictions were compared with experimental data.

Inversion of magnetotelluric data using integral equation approach with variable sensitivity domain: Application to EarthScope MT data

NASA Astrophysics Data System (ADS)

Čuma, Martin; Gribenko, Alexander; Zhdanov, Michael S.

2017-09-01

We have developed a multi-level parallel magnetotelluric (MT) integral equation based inversion program which uses variable sensitivity domain. The limited sensitivity of the data, which decreases with increasing frequency, is exploited by a receiver sensitivity domain, which also varies with frequency. We assess the effect of inverting principal impedances, full impedance tensor, and full tensor jointly with magnetovariational data (tipper). We first apply this method to several models and then invert the EarthScope MT data. We recover well the prominent features in the area including resistive structure associated with the Juan de Fuca slab subducting beneath the northwestern United States, the conductive zone of partially melted material above the subducting slab at the Cascade volcanic arc, conductive features in the Great Basin and in the area of Yellowstone associated with the hot spot, and resistive areas to the east corresponding to the older and more stable cratons.

Cosmic structures and gravitational waves in ghost-free scalar-tensor theories of gravity

NASA Astrophysics Data System (ADS)

Bartolo, Nicola; Karmakar, Purnendu; Matarrese, Sabino; Scomparin, Mattia

2018-05-01

We study cosmic structures in the quadratic Degenerate Higher Order Scalar Tensor (qDHOST) model, which has been proposed as the most general scalar-tensor theory (up to quadratic dependence on the covariant derivatives of the scalar field), which is not plagued by the presence of ghost instabilities. We then study a static, spherically symmetric object embedded in de Sitter space-time for the qDHOST model. This model exhibits breaking of the Vainshtein mechanism inside the cosmic structure and Schwarzschild-de Sitter space-time outside, where General Relativity (GR) can be recovered within the Vainshtein radius. We constrained the parameters of the qDHOST model by requiring the validity of the Vainshtein screening mechanism inside the cosmic structures and the consistency with the recently established bounds on gravitational wave speed from GW170817/GRB170817A event. We find that these two constraints rule out the same set of parameters, corresponding to the Lagrangians that are quadratic in second-order derivatives of the scalar field, for the shift symmetric qDHOST.

Evading the Lyth bound in hybrid natural inflation

NASA Astrophysics Data System (ADS)

Hebecker, A.; Kraus, S. C.; Westphal, A.

2013-12-01

Generically, the gravitational-wave or tensor-mode contribution to the primordial curvature spectrum of inflation is tiny if the field range of the inflaton is much smaller than the Planck scale. We show that this pessimistic conclusion is naturally avoided in a rather broad class of small-field models. More specifically, we consider models where an axionlike shift symmetry keeps the inflaton potential flat (up to nonperturbative cosine-shaped modulations), but inflation nevertheless ends in a waterfall regime, as is typical for hybrid inflation. In such hybrid natural inflation scenarios (examples are provided by Wilson line inflation and fluxbrane inflation), the slow-roll parameter ɛ can be sizable during an early period (relevant for the cosmic microwave background spectrum). Subsequently, ɛ quickly becomes very small before the tachyonic instability eventually terminates the slow-roll regime. In this scenario, one naturally generates a considerable tensor-mode contribution in the curvature spectrum, collecting nevertheless the required amount of e-foldings during the final period of inflation. While nonobservation of tensors by Planck is certainly not a problem, a discovery in the medium- to long-term future is realistic.

Fast Approximations of the Rotational Diffusion Tensor and their Application to Structural Assembly of Molecular Complexes

PubMed Central

Berlin, Konstantin; O’Leary, Dianne P.; Fushman, David

2011-01-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. PMID:21604302

Fast approximations of the rotational diffusion tensor and their application to structural assembly of molecular complexes.

PubMed

Berlin, Konstantin; O'Leary, Dianne P; Fushman, David

2011-07-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. Copyright © 2011 Wiley-Liss, Inc.

Detecting primordial gravitational waves with circular polarization of the redshifted 21 cm line. I. Formalism

NASA Astrophysics Data System (ADS)

Hirata, Christopher M.; Mishra, Abhilash; Venumadhav, Tejaswi

2018-05-01

We propose a new method to measure the tensor-to-scalar ratio r using the circular polarization of the 21 cm radiation from the pre-reionization epoch. Our method relies on the splitting of the F =1 hyperfine level of neutral hydrogen due to the quadrupole moment of the cosmic microwave background (CMB). We show that unlike the Zeeman effect, where MF=±1 have opposite energy shifts, the CMB quadrupole shifts MF=±1 together relative to MF=0 . This splitting leads to a small circular polarization of the emitted 21 cm radiation. In this paper (Paper I in a series on this effect), we present calculations on the microphysics behind this effect, accounting for all processes that affect the hyperfine transition. We conclude with an analytic formula for the circular polarization from the Dark Ages as a function of pre-reionization parameters and the value of the remote quadrupole of the CMB. We also calculate the splitting of the F =1 hyperfine level due to other anisotropic radiation sources and show that they are not dominant. In a companion paper (Paper II) we make forecasts for measuring the tensor-to-scalar ratio r using future radio arrays.

Hyperbolic and Plasmonic Properties of Silicon/Ag Aligned Nanowire Arrays

DTIC Science & Technology

2013-06-17

Cleveland, J. D. Caldwell, E. Foos, J. Niinistö, and M. Ritala, “Spoof-like plasmonic behavior of plasma enhanced atomic layer deposition grown Ag thin...M. Leskela, “ Plasma -enhanced atomic layer deposition of silver thin films,” Chem. Mater. 23(11), 2901–2907 (2011). 52. O. J. Glembocki, S. M. Prokes...all principal components of the dielectric permittivity tensor are positive, the iso-frequency surface is “closed” and forms a spheroid or ellipsoid

Multiview robotic microscope reveals the in-plane kinematics of amphibian neurulation.

PubMed

Veldhuis, Jim H; Brodland, G Wayne; Wiebe, Colin J; Bootsma, Gregory J

2005-06-01

A new robotic microscope system, called the Frogatron 3000, was developed to collect time-lapse images from arbitrary viewing angles over the surface of live embryos. Embryos are mounted at the center of a horizontal, fluid-filled, cylindrical glass chamber around which a camera with special optics traverses. To hold them at the center of the chamber and revolve them about a vertical axis, the embryos are placed on the end of a small vertical glass tube that is rotated under computer control. To demonstrate operation of the system, it was used to capture time-lapse images of developing axolotl (amphibian) embryos from 63 viewing angles during the process of neurulation and the in-plane kinematics of the epithelia visible at the center of each view was calculated. The motions of points on the surface of the embryo were determined by digital tracking of their natural surface texture, and a least-squares algorithm was developed to calculate the deformation-rate tensor from the motions of these surface points. Principal strain rates and directions were extracted from this tensor using decomposition and eigenvector techniques. The highest observed principal true strain rate was 28 +/- 5% per hour, along the midline of the neural plate during developmental stage 14, while the greatest contractile true strain rate was--35 +/- 5% per hour, normal to the embryo midline during stage 15.

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.« less

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

DOE PAGES

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel; ...

2017-03-08

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.« less

Topographic shear and the relation of ocular dominance columns to orientation columns in primate and cat visual cortex.

PubMed

Wood, Richard J.; Schwartz, Eric L.

1999-03-01

Shear has been known to exist for many years in the topographic structure of the primary visual cortex, but has received little attention in the modeling literature. Although the topographic map of V1 is largely conformal (i.e. zero shear), several groups have observed topographic shear in the region of the V1/V2 border. Furthermore, shear has also been revealed by anisotropy of cortical magnification factor within a single ocular dominance column. In the present paper, we make a functional hypothesis: the major axis of the topographic shear tensor provides cortical neurons with a preferred direction of orientation tuning. We demonstrate that isotropic neuronal summation of a sheared topographic map, in the presence of additional random shear, can provide the major features of cortical functional architecture with the ocular dominance column system acting as the principal source of the shear tensor. The major principal axis of the shear tensor determines the direction and its eigenvalues the relative strength of cortical orientation preference. This hypothesis is then shown to be qualitatively consistent with a variety of experimental results on cat and monkey orientation column properties obtained from optical recording and from other anatomical and physiological techniques. In addition, we show that a recent result of Das and Gilbert (Das, A., & Gilbert, C. D., 1997. Distortions of visuotopic map match orientation singularities in primary visual cortex. Nature, 387, 594-598) is consistent with an infinite set of parameterized solutions for the cortical map. We exploit this freedom to choose a particular instance of the Das-Gilbert solution set which is consistent with the full range of local spatial structure in V1. These results suggest that further relationships between ocular dominance columns, orientation columns, and local topography may be revealed by experimental testing.

Mapping Magnetic Susceptibility Anisotropies of White Matter in vivo in the Human Brain at 7 Tesla

PubMed Central

Li, Xu; Vikram, Deepti S; Lim, Issel Anne L; Jones, Craig K; Farrell, Jonathan A.D.; van Zijl, Peter C. M.

2012-01-01

High-resolution magnetic resonance phase- or frequency- shift images acquired at high field show contrast related to magnetic susceptibility differences between tissues. Such contrast varies with the orientation of the organ in the field, but the development of quantitative susceptibility mapping (QSM) has made it possible to reproducibly image the intrinsic tissue susceptibility contrast. However, recent studies indicate that magnetic susceptibility is anisotropic in brain white matter and, as such, needs to be described by a symmetric second-rank tensor (χ¯¯). To fully determine the elements of this tensor, it would be necessary to acquire frequency data at six or more orientations. Assuming cylindrical symmetry of the susceptibility tensor in myelinated white matter fibers, we propose a simplified method to reconstruct the susceptibility tensor in terms of a mean magnetic susceptibility, MMS = (χ∥ + 2χ⊥)/3 and a magnetic susceptibility anisotropy, MSA = χ∥ − χ⊥, where χ∥ and χ⊥ are susceptibility parallel and perpendicular to the white matter fiber direction, respectively. Computer simulations show that with a practical head rotation angle of around 20°–30°, four head orientations suffice to reproducibly reconstruct the tensor with good accuracy. We tested this approach on whole brain 1×1×1 mm3 frequency data acquired from five healthy subjects at 7 T. The frequency information from phase images collected at four head orientations was combined with the fiber direction information extracted from diffusion tensor imaging (DTI) to map the white matter susceptibility tensor. The MMS and MSA were quantified for regions in several large white matter fiber structures, including the corona radiata, posterior thalamic radiation and corpus callosum. MMS ranged from −0.037 to −0.053 ppm (referenced to CSF being about zero). MSA values could be quantified without the need for a reference and ranged between 0.004 and 0.029 ppm, in line with the expectation that the susceptibility perpendicular to the fiber is more diamagnetic than the one parallel to it. PMID:22561358

Characterizing dielectric tensors of anisotropic materials from a single measurement

NASA Astrophysics Data System (ADS)

Smith, Paula Kay

Ellipsometry techniques look at changes in polarization states to measure optical properties of thin film materials. A beam reflected from a substrate measures the real and imaginary parts of the index of the material represented as n and k, respectively. Measuring the substrate at several angles gives additional information that can be used to measure multilayer thin film stacks. However, the outstanding problem in standard ellipsometry is that it uses a limited number of incident polarization states (s and p). This limits the technique to isotropic materials. The technique discussed in this paper extends the standard process to measure anisotropic materials by using a larger set of incident polarization states. By using a polarimeter to generate several incident polarization states and measure the polarization properties of the sample, ellipsometry can be performed on biaxial materials. Use of an optimization algorithm in conjunction with biaxial ellipsometry can more accurately determine the dielectric tensor of individual layers in multilayer structures. Biaxial ellipsometry is a technique that measures the dielectric tensors of a biaxial substrate, single-layer thin film, or multi-layer structure. The dielectric tensor of a biaxial material consists of the real and imaginary parts of the three orthogonal principal indices (n x + ikx, ny +iky and nz + i kz) as well as three Euler angles (alpha, beta and gamma) to describe its orientation. The method utilized in this work measures an angle-of-incidence Mueller matrix from a Mueller matrix imaging polarimeter equipped with a pair of microscope objectives that have low polarization properties. To accurately determine the dielectric tensors for multilayer samples, the angle-of-incidence Mueller matrix images are collected for multiple wavelengths. This is done in either a transmission mode or a reflection mode, each incorporates an appropriate dispersion model. Given approximate a priori knowledge of the dielectric tensor and film thickness, a Jones reflectivity matrix is calculated by solving Maxwell's equations at each surface. Converting the Jones matrix into a Mueller matrix provides a starting point for optimization. An optimization algorithm then finds the best fit dielectric tensor based on the measured angle-of-incidence Mueller matrix image. This process can be applied to polarizing materials, birefringent crystals and the multilayer structures of liquid crystal displays. In particular, the need for such accuracy in liquid crystal displays is growing as their applications in industry evolve.

Self-gravity, Resonances, and Orbital Diffusion in Stellar Disks

NASA Astrophysics Data System (ADS)

Fouvry, Jean-Baptiste; Binney, James; Pichon, Christophe

2015-06-01

Fluctuations in a stellar system's gravitational field cause the orbits of stars to evolve. The resulting evolution of the system can be computed with the orbit-averaged Fokker-Planck equation once the diffusion tensor is known. We present the formalism that enables one to compute the diffusion tensor from a given source of noise in the gravitational field when the system's dynamical response to that noise is included. In the case of a cool stellar disk we are able to reduce the computation of the diffusion tensor to a one-dimensional integral. We implement this formula for a tapered Mestel disk that is exposed to shot noise and find that we are able to explain analytically the principal features of a numerical simulation of such a disk. In particular the formation of narrow ridges of enhanced density in action space is recovered. As the disk's value of Toomre's Q is reduced and the disk becomes more responsive, there is a transition from a regime of heating in the inner regions of the disk through the inner Lindblad resonance to one of radial migration of near-circular orbits via the corotation resonance in the intermediate regions of the disk. The formalism developed here provides the ideal framework in which to study the long-term evolution of all kinds of stellar disks.

The notions of mass in gravitational and particle physics

NASA Astrophysics Data System (ADS)

Castellani, Gianluca

It is presently thought that the mass of all of the elementary particles is determined by the Higgs field. This scalar field couples directly into the trace of the energy momentum tensor of the elementary particles. The attraction between two or more masses arises from the exchange of gravitational quantum particles of spin 2, called gravitons. The gravitational field couples directly into the energy momentum tensor. Then there is a close connection between the Higgs field, that originates the mass, and the gravitational field that dictates how the masses interact. Our purpose in this thesis is to discuss this close connection in terms of fundamental definitions of inertial and gravitational masses. On a practical level we explore two properties of mass from the viewpoint of coupling into the Higgs field: (i) The coupling of the both the Higgs and gravity to the energy-pressure tensor allows for the decay of the Higgs particle into two gravitons. We use the self energy part of the Higgs propagator to calculate the electromagnetic, weak, fermionic and gravitational decay rate of the Higgs particle. We show that the former process appears to dominate the other decay modes. Since the gravitons are detectable with virtually zero probability, the number of Higgs particles with observable decay products will be much less than previously expected. (ii) Some new experimental results seem to indicate that the mass of the heavy elementary particles like the Z,W+,W- and especially the top quark, depends on the particle environment in which these particles are produced. The presence of a Higgs field due to neighboring particles could be responsible for induced mass shifts. Further measurements of mass shift effects might give an indirect proof of the Higgs particle. Such can be in principle done by re-analyzing some of the production data e +e- → ZZ (or W+W-) already collected at the LEP experiment. About the physical property of the top quark, it is too early to arrive at any conclusion. In the foreseeable future, there will be more extended top quark production statistics from the Tevatron accelerator so that the mass shift hypothesis can be experimentally probed.

Low-Dose Dynamic Cerebral Perfusion Computed Tomography Reconstruction via Kronecker-Basis Representation Tensor Sparsity Regularization

PubMed Central

Zeng, Dong; Xie, Qi; Cao, Wenfei; Lin, Jiahui; Zhang, Hao; Zhang, Shanli; Huang, Jing; Bian, Zhaoying; Meng, Deyu; Xu, Zongben; Liang, Zhengrong; Chen, Wufan

2017-01-01

Dynamic cerebral perfusion computed tomography (DCPCT) has the ability to evaluate the hemodynamic information throughout the brain. However, due to multiple 3-D image volume acquisitions protocol, DCPCT scanning imposes high radiation dose on the patients with growing concerns. To address this issue, in this paper, based on the robust principal component analysis (RPCA, or equivalently the low-rank and sparsity decomposition) model and the DCPCT imaging procedure, we propose a new DCPCT image reconstruction algorithm to improve low dose DCPCT and perfusion maps quality via using a powerful measure, called Kronecker-basis-representation tensor sparsity regularization, for measuring low-rankness extent of a tensor. For simplicity, the first proposed model is termed tensor-based RPCA (T-RPCA). Specifically, the T-RPCA model views the DCPCT sequential images as a mixture of low-rank, sparse, and noise components to describe the maximum temporal coherence of spatial structure among phases in a tensor framework intrinsically. Moreover, the low-rank component corresponds to the “background” part with spatial–temporal correlations, e.g., static anatomical contribution, which is stationary over time about structure, and the sparse component represents the time-varying component with spatial–temporal continuity, e.g., dynamic perfusion enhanced information, which is approximately sparse over time. Furthermore, an improved nonlocal patch-based T-RPCA (NL-T-RPCA) model which describes the 3-D block groups of the “background” in a tensor is also proposed. The NL-T-RPCA model utilizes the intrinsic characteristics underlying the DCPCT images, i.e., nonlocal self-similarity and global correlation. Two efficient algorithms using alternating direction method of multipliers are developed to solve the proposed T-RPCA and NL-T-RPCA models, respectively. Extensive experiments with a digital brain perfusion phantom, preclinical monkey data, and clinical patient data clearly demonstrate that the two proposed models can achieve more gains than the existing popular algorithms in terms of both quantitative and visual quality evaluations from low-dose acquisitions, especially as low as 20 mAs. PMID:28880164

MOMENT TENSOR SOLUTIONS OF RECENT EARTHQUAKES IN THE CALABRIAN REGION (SOUTH ITALY)

NASA Astrophysics Data System (ADS)

Orecchio, B.; D'Amico, S.; Gervasi, A.; Guerra, I.; Presti, D.; Zhu, L.; Herrmann, R. B.; Neri, G.

2009-12-01

The aim of this study is to provide moment tensor solutions for recent events occurred in the Calabrian region (South Italy), an area struck by several destructive earthquakes in the last centuries. The seismicity of the area under investigation is actually characterized by low to moderate magnitude earthquakes (up to 4.5) not properly represented in the Italian national catalogues of focal mechanisms like RCMT (Regional Centroid Moment Tensor, Pondrelli et al., PEPI, 2006) and TDMT (Time Domain Moment Tensors, Dreger and Helmerger, BSSA, 1993). Also, the solutions estimated from P-onset polarities are often poorly constrained due to network geometry in the study area. We computed the moment tensor solutions using the “Cut And Paste” method originally proposed by Zhao and Helmerger (BSSA, 1994) and later modified by Zhu and Helmerger (BSSA, 1996). Each waveform is broken into the Pnl and surface wave segments and the source depth and focal mechanisms are determined using a grid search technique. The technique allows time shifts between synthetics and observed data in order to reduce dependence of the solution on the assumed velocity model and earthquake locations. This method has shown to provide good-quality solutions for earthquakes of magnitude as small as 2.5. The data set of the present study consists of waveforms from more than 100 earthquakes that were recorded by the permanent seismic network run by Istituto Nazionale di Geofisica e Vulcanologia (INGV) and about 40 stations of the NSF CAT/SCAN project. The results concur to check and better detail the regional geodynamic model assuming subduction of the Ionian lithosphere beneath the Tyrrhenian one and related response of the shallow structures in terms of normal and strike-slip faulting seismicity.

Searching for the Public: School Funding and Shifting Meanings of "The Public" in Australian Education

ERIC Educational Resources Information Center

Gerrard, Jessica; Savage, Glenn C.; O'Connor, Kate

2017-01-01

School funding is a principal site of policy reform and contestation in the context of broad global shifts towards private- and market-based funding models. These shifts are transforming not only how schools are funded but also the meanings and practices of public education: that is, shifts in what is "public" about schooling. In this…

Educational Tug-of-War: Internal and External Accountability of Principals in Varied Contexts

ERIC Educational Resources Information Center

Gonzalez, Raymond A.; Firestone, William A.

2013-01-01

Purpose: Principals face shifting accountability pressures from many sources. The most notable recent change in the USA has been the growing pressure from state and federal government. The purpose of this study is to explore the extent to which the accountability pressures experienced by principals in one American state were the same as those…

Planning with Shared Vision: A Project Study Examining the Planning Process of School Principals

ERIC Educational Resources Information Center

King, Dennis J.

2013-01-01

The process of planning for school principals has become more difficult in recent years because of a shift from simple administrative duties to management duties. Evidence suggests that many school principals lack the resources, training, and guidance to meet and sustain federal planning standards. This problem is important to district…

County community health associations of net voting shift in the 2016 U.S. presidential election.

PubMed

Wasfy, Jason H; Stewart, Charles; Bhambhani, Vijeta

2017-01-01

In the U.S. presidential election of 2016, substantial shift in voting patterns occurred relative to previous elections. Although this shift has been associated with both education and race, the extent to which this shift was related to public health status is unclear. To determine the extent to which county community health was associated with changes in voting between the presidential elections of 2016 and 2012. Ecological study with principal component analysis (PCA) using principal axis method to extract the components, then generalized linear regression. General community. All counties in the United States. Physically unhealthy days, mentally unhealthy days, percent food insecure, teen birth rate, primary care physician visit rate, age-adjusted mortality rate, violent crime rate, average health care costs, percent diabetic, and percent overweight or obese. The percentage of Donald Trump votes in 2016 minus percentage of Mitt Romney votes in 2012 ("net voting shift"). Complete public health data was available for 3,009 counties which were included in the analysis. The mean net voting shift was 5.4% (+/- 5.8%). Of these 3,009 counties, 2,641 (87.8%) had positive net voting shift (shifted towards Trump) and 368 counties (12.2%) had negative net voting shift (shifted away from Trump). The first principal component ("unhealthy score") accounted for 68% of the total variance in the data. The unhealthy score included all health variables except primary care physician rate, violent crime rate, and health care costs. The mean unhealthy score for counties was 0.39 (SD 0.16). Higher normalized unhealthy score was associated with positive net voting shift (22.1% shift per unit unhealthy, p < 0.0001). This association was stronger in states that switched Electoral College votes from 2012 to 2016 than in other states (5.9% per unit unhealthy, p <0.0001). Substantial association exists between a shift toward voting for Donald Trump in 2016 relative to Mitt Romney in 2012 and measures of poor public health. Although these results do not demonstrate causality, these results suggest a possible role for health status in political choices.

Relativistic stars in degenerate higher-order scalar-tensor theories after GW170817

NASA Astrophysics Data System (ADS)

Kobayashi, Tsutomu; Hiramatsu, Takashi

2018-05-01

We study relativistic stars in degenerate higher-order scalar-tensor theories that evade the constraint on the speed of gravitational waves imposed by GW170817. It is shown that the exterior metric is given by the usual Schwarzschild solution if the lower order Horndeski terms are ignored in the Lagrangian and a shift symmetry is assumed. However, this class of theories exhibits partial breaking of Vainshtein screening in the stellar interior and thus modifies the structure of a star. Employing a simple concrete model, we show that for high-density stars the mass-radius relation is altered significantly even if the parameters are chosen so that only a tiny correction is expected in the Newtonian regime. We also find that, depending on the parameters, there is a maximum central density above which solutions cease to exist.

Study of the velocity gradient tensor in turbulent flow

NASA Technical Reports Server (NTRS)

Cheng, Wei-Ping; Cantwell, Brian

1996-01-01

The behavior of the velocity gradient tensor, A(ij)=delta u(i)/delta x(j), was studied using three turbulent flows obtained from direct numerical simulation The flows studies were: an inviscid calculation of the interaction between two vortex tubes, a homogeneous isotropic flow, and a temporally evolving planar wake. Self-similar behavior for each flow was obtained when A(ij) was normalized with the mean strain rate. The case of the interaction between two vortex tubes revealed a finite sized coherent structure with topological characteristics predictable by a restricted Euler model. This structure was found to evolve with the peak vorticity as the flow approached singularity. Invariants of A(ij) within this structure followed a straight line relationship of the form: gamma(sup 3)+gammaQ+R=0, where Q and R are the second and third invariants of A(ij), and the eigenvalue gamma is nearly constant over the volume of this structure. Data within this structure have local strain topology of unstable-node/saddle/saddle. The characteristics of the velocity gradient tensor and the anisotropic part of a related acceleration gradient tensor H(ij) were also studied for a homogeneous isotropic flow and a temporally evolving planar wake. It was found that the intermediate principal eigenvalue of the rate-of-strain tensor of H(ij) tended to be negative, with local strain topology of the type stable-node/saddle/saddle. There was also a preferential eigenvalue direction. The magnitude of H(ij) in the wake flow was found to be very small when data were conditioned at high local dissipation regions. This result was not observed in the relatively low Reynolds number simulation of homogeneous isotropic flow. A restricted Euler model of the evolution of A(ij) was found to reproduce many of the topological features identified in the simulations.

County community health associations of net voting shift in the 2016 U.S. presidential election

PubMed Central

Stewart, Charles; Bhambhani, Vijeta

2017-01-01

Importance In the U.S. presidential election of 2016, substantial shift in voting patterns occurred relative to previous elections. Although this shift has been associated with both education and race, the extent to which this shift was related to public health status is unclear. Objective To determine the extent to which county community health was associated with changes in voting between the presidential elections of 2016 and 2012. Design Ecological study with principal component analysis (PCA) using principal axis method to extract the components, then generalized linear regression. Setting General community. Participants All counties in the United States. Exposures Physically unhealthy days, mentally unhealthy days, percent food insecure, teen birth rate, primary care physician visit rate, age-adjusted mortality rate, violent crime rate, average health care costs, percent diabetic, and percent overweight or obese. Main outcome The percentage of Donald Trump votes in 2016 minus percentage of Mitt Romney votes in 2012 (“net voting shift”). Results Complete public health data was available for 3,009 counties which were included in the analysis. The mean net voting shift was 5.4% (+/- 5.8%). Of these 3,009 counties, 2,641 (87.8%) had positive net voting shift (shifted towards Trump) and 368 counties (12.2%) had negative net voting shift (shifted away from Trump). The first principal component (“unhealthy score”) accounted for 68% of the total variance in the data. The unhealthy score included all health variables except primary care physician rate, violent crime rate, and health care costs. The mean unhealthy score for counties was 0.39 (SD 0.16). Higher normalized unhealthy score was associated with positive net voting shift (22.1% shift per unit unhealthy, p < 0.0001). This association was stronger in states that switched Electoral College votes from 2012 to 2016 than in other states (5.9% per unit unhealthy, p <0.0001). Conclusions and relevance Substantial association exists between a shift toward voting for Donald Trump in 2016 relative to Mitt Romney in 2012 and measures of poor public health. Although these results do not demonstrate causality, these results suggest a possible role for health status in political choices. PMID:28968415

Principals as Leaders of School and Community Revitalization: A Phenomenological Study of Three Urban Schools in Morocco

ERIC Educational Resources Information Center

Elmeski, Mohammed

2015-01-01

This article explores leadership of place in the context of three urban middle schools in Morocco. School reform means that principals are changing from agents of authority to leaders with school improvement responsibilities. This shift in mission can be stressful for principals who are called to lead, but are often constrained by bureaucratic and…

Navigating the Shift to Intensive Principal Preparation in Illinois: An In-Depth Look at Stakeholder Perspectives. Policy Research: IERC 2016-2

ERIC Educational Resources Information Center

White, Bradford R.; Pareja, Amber Stitziel; Hart, Holly; Klostermann, Brenda K.; Huynh, Michelle Hanh; Frazier-Meyers, Mary; Holt, Janet K.

2016-01-01

In 2010, Illinois policymakers sought to advance statewide school improvement by strengthening school leadership. Illinois became one of the first states to legislatively require a complete redesign of all its principal preparation programs with the goal of ensuring future principals would be "highly effective in leadership roles" and…

Lattice-Induced Frequency Shifts in Sr Optical Lattice Clocks at the 10{sup -17} Level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Westergaard, P. G.; Lodewyck, J.; Lecallier, A.

2011-05-27

We present a comprehensive study of the frequency shifts associated with the lattice potential in a Sr lattice clock by comparing two such clocks with a frequency stability reaching 5x10{sup -17} after a 1 h integration time. We put the first experimental upper bound on the multipolar M1 and E2 interactions, significantly smaller than the recently predicted theoretical upper limit, and give a 30-fold improved upper limit on the effect of hyperpolarizability. Finally, we report on the first observation of the vector and tensor shifts in a Sr lattice clock. Combining these measurements, we show that all known lattice relatedmore » perturbations will not affect the clock accuracy down to the 10{sup -17} level, even for lattices as deep as 150 recoil energies.« less

Improved olefinic fat suppression in skeletal muscle DTI using a magnitude-based dixon method.

PubMed

Burakiewicz, Jedrzej; Hooijmans, Melissa T; Webb, Andrew G; Verschuuren, Jan J G M; Niks, Erik H; Kan, Hermien E

2018-01-01

To develop a method of suppressing the multi-resonance fat signal in diffusion-weighted imaging of skeletal muscle. This is particularly important when imaging patients with muscular dystrophies, a group of diseases which cause gradual replacement of muscle tissue by fat. The signal from the olefinic fat peak at 5.3 ppm can significantly confound diffusion-tensor imaging measurements. Dixon olefinic fat suppression (DOFS), a magnitude-based chemical-shift-based method of suppressing the olefinic peak, is proposed. It is verified in vivo by performing diffusion tensor imaging (DTI)-based quantification in the lower leg of seven healthy volunteers, and compared to two previously described fat-suppression techniques in regions with and without fat contamination. In the region without fat contamination, DOFS produces similar results to existing techniques, whereas in muscle contaminated by subcutaneous fat signal moved due to the chemical shift artefact, it consistently showed significantly higher (P = 0.018) mean diffusivity (MD). Because fat presence lowers MD, this suggests improved fat suppression. DOFS offers superior fat suppression and enhances quantitative measurements in the muscle in the presence of fat. DOFS is an alternative to spectral olefinic fat suppression. Magn Reson Med 79:152-159, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Correction for Eddy Current-Induced Echo-Shifting Effect in Partial-Fourier Diffusion Tensor Imaging.

PubMed

Truong, Trong-Kha; Song, Allen W; Chen, Nan-Kuei

2015-01-01

In most diffusion tensor imaging (DTI) studies, images are acquired with either a partial-Fourier or a parallel partial-Fourier echo-planar imaging (EPI) sequence, in order to shorten the echo time and increase the signal-to-noise ratio (SNR). However, eddy currents induced by the diffusion-sensitizing gradients can often lead to a shift of the echo in k-space, resulting in three distinct types of artifacts in partial-Fourier DTI. Here, we present an improved DTI acquisition and reconstruction scheme, capable of generating high-quality and high-SNR DTI data without eddy current-induced artifacts. This new scheme consists of three components, respectively, addressing the three distinct types of artifacts. First, a k-space energy-anchored DTI sequence is designed to recover eddy current-induced signal loss (i.e., Type 1 artifact). Second, a multischeme partial-Fourier reconstruction is used to eliminate artificial signal elevation (i.e., Type 2 artifact) associated with the conventional partial-Fourier reconstruction. Third, a signal intensity correction is applied to remove artificial signal modulations due to eddy current-induced erroneous T2(∗) -weighting (i.e., Type 3 artifact). These systematic improvements will greatly increase the consistency and accuracy of DTI measurements, expanding the utility of DTI in translational applications where quantitative robustness is much needed.

Correction for Eddy Current-Induced Echo-Shifting Effect in Partial-Fourier Diffusion Tensor Imaging

PubMed Central

Truong, Trong-Kha; Song, Allen W.; Chen, Nan-kuei

2015-01-01

In most diffusion tensor imaging (DTI) studies, images are acquired with either a partial-Fourier or a parallel partial-Fourier echo-planar imaging (EPI) sequence, in order to shorten the echo time and increase the signal-to-noise ratio (SNR). However, eddy currents induced by the diffusion-sensitizing gradients can often lead to a shift of the echo in k-space, resulting in three distinct types of artifacts in partial-Fourier DTI. Here, we present an improved DTI acquisition and reconstruction scheme, capable of generating high-quality and high-SNR DTI data without eddy current-induced artifacts. This new scheme consists of three components, respectively, addressing the three distinct types of artifacts. First, a k-space energy-anchored DTI sequence is designed to recover eddy current-induced signal loss (i.e., Type 1 artifact). Second, a multischeme partial-Fourier reconstruction is used to eliminate artificial signal elevation (i.e., Type 2 artifact) associated with the conventional partial-Fourier reconstruction. Third, a signal intensity correction is applied to remove artificial signal modulations due to eddy current-induced erroneous T 2 ∗-weighting (i.e., Type 3 artifact). These systematic improvements will greatly increase the consistency and accuracy of DTI measurements, expanding the utility of DTI in translational applications where quantitative robustness is much needed. PMID:26413505

Is the kinetic equation for turbulent gas-particle flows ill posed?

PubMed

Reeks, M; Swailes, D C; Bragg, A D

2018-02-01

This paper is about the kinetic equation for gas-particle flows, in particular its well-posedness and realizability and its relationship to the generalized Langevin model (GLM) probability density function (PDF) equation. Previous analyses, e.g. [J.-P. Minier and C. Profeta, Phys. Rev. E 92, 053020 (2015)PLEEE81539-375510.1103/PhysRevE.92.053020], have concluded that this kinetic equation is ill posed, that in particular it has the properties of a backward heat equation, and as a consequence, its solution will in the course of time exhibit finite-time singularities. We show that this conclusion is fundamentally flawed because it ignores the coupling between the phase space variables in the kinetic equation and the time and particle inertia dependence of the phase space diffusion tensor. This contributes an extra positive diffusion that always outweighs the negative diffusion associated with the dispersion along one of the principal axes of the phase space diffusion tensor. This is confirmed by a numerical evaluation of analytic solutions of these positive and negative contributions to the particle diffusion coefficient along this principal axis. We also examine other erroneous claims and assumptions made in previous studies that demonstrate the apparent superiority of the GLM PDF approach over the kinetic approach. In so doing, we have drawn attention to the limitations of the GLM approach, which these studies have ignored or not properly considered, to give a more balanced appraisal of the benefits of both PDF approaches.

Tensor decomposition-based and principal-component-analysis-based unsupervised feature extraction applied to the gene expression and methylation profiles in the brains of social insects with multiple castes.

PubMed

Taguchi, Y-H

2018-05-08

Even though coexistence of multiple phenotypes sharing the same genomic background is interesting, it remains incompletely understood. Epigenomic profiles may represent key factors, with unknown contributions to the development of multiple phenotypes, and social-insect castes are a good model for elucidation of the underlying mechanisms. Nonetheless, previous studies have failed to identify genes associated with aberrant gene expression and methylation profiles because of the lack of suitable methodology that can address this problem properly. A recently proposed principal component analysis (PCA)-based and tensor decomposition (TD)-based unsupervised feature extraction (FE) can solve this problem because these two approaches can deal with gene expression and methylation profiles even when a small number of samples is available. PCA-based and TD-based unsupervised FE methods were applied to the analysis of gene expression and methylation profiles in the brains of two social insects, Polistes canadensis and Dinoponera quadriceps. Genes associated with differential expression and methylation between castes were identified, and analysis of enrichment of Gene Ontology terms confirmed reliability of the obtained sets of genes from the biological standpoint. Biologically relevant genes, shown to be associated with significant differential gene expression and methylation between castes, were identified here for the first time. The identification of these genes may help understand the mechanisms underlying epigenetic control of development of multiple phenotypes under the same genomic conditions.

Neotectonic activity and parameters of seismotectonic deformations of seismic belts in Northeast Asia

NASA Astrophysics Data System (ADS)

Imaeva, Lyudmila; Gusev, Georgy; Imaev, Valerii; Mel'nikova, Valentina

2017-10-01

The Arctic-Asian and Okhotsk-Chukotka seismic belts bordering the Kolyma-Chukotka crustal plate are the subject of our study aimed at reconstructing the stress-strain state of the crust and defining the types of seismotectonic deformation (STD) in the region. Based on the degrees of activity of geodynamic processes, the regional principles for ranking neotectonic structures were constrained, and the corresponding classes of the discussed neotectonic structures were substantiated. We analyzed the structural tectonic positions of the modern structures, their deep structure parameters, and the systems of active faults in the Laptev, Kharaulakh, Koryak, and Chukotka segments and Chersky seismotectonic zone, as well as the tectonic stress fields revealed by tectonophysical analysis of the Late Cenozoic faults and folds. From the earthquake focal mechanisms, the average seismotectonic strain tensors were estimated. Using the geological, geostructural, geophysical and GPS data, and corresponding average tensors, the directions of the principal stress axes were determined. A regularity in the changes of tectonic settings in the Northeast Arctic was revealed.

Higher groupoid bundles, higher spaces, and self-dual tensor field equations

NASA Astrophysics Data System (ADS)

Jurčo, Branislav; Sämann, Christian; Wolf, Martin

2016-08-01

We develop a description of higher gauge theory with higher groupoids as gauge structure from first principles. This approach captures ordinary gauge theories and gauged sigma models as well as their categorifications on a very general class of (higher) spaces comprising presentable differentiable stacks, as e.g. orbifolds. We start off with a self-contained review on simplicial sets as models of $(\\infty,1)$-categories. We then discuss principal bundles in terms of simplicial maps and their homotopies. We explain in detail a differentiation procedure, suggested by Severa, that maps higher groupoids to $L_\\infty$-algebroids. Generalising this procedure, we define connections for higher groupoid bundles. As an application, we obtain six-dimensional superconformal field theories via a Penrose-Ward transform of higher groupoid bundles over a twistor space. This construction reduces the search for non-Abelian self-dual tensor field equations in six dimensions to a search for the appropriate (higher) gauge structure. The treatment aims to be accessible to theoretical physicists.

Nontrivial thermodynamics in 't Hooft's large-N limit

NASA Astrophysics Data System (ADS)

Cubero, Axel Cortés

2015-05-01

We study the finite volume/temperature correlation functions of the (1 +1 )-dimensional SU (N ) principal chiral sigma model in the planar limit. The exact S-matrix of the sigma model is known to simplify drastically at large N , and this leads to trivial thermodynamic Bethe ansatz (TBA) equations. The partition function, if derived using the TBA, can be shown to be that of free particles. We show that the correlation functions and expectation values of operators at finite volume/temperature are not those of the free theory, and that the TBA does not give enough information to calculate them. Our analysis is done using the Leclair-Mussardo formula for finite-volume correlators, and knowledge of the exact infinite-volume form factors. We present analytical results for the one-point function of the energy-momentum tensor, and the two-point function of the renormalized field operator. The results for the energy-momentum tensor can be used to define a nontrivial partition function.

Introducing Computational Approaches in Intermediate Mechanics

NASA Astrophysics Data System (ADS)

Cook, David M.

2006-12-01

In the winter of 2003, we at Lawrence University moved Lagrangian mechanics and rigid body dynamics from a required sophomore course to an elective junior/senior course, freeing 40% of the time for computational approaches to ordinary differential equations (trajectory problems, the large amplitude pendulum, non-linear dynamics); evaluation of integrals (finding centers of mass and moment of inertia tensors, calculating gravitational potentials for various sources); and finding eigenvalues and eigenvectors of matrices (diagonalizing the moment of inertia tensor, finding principal axes), and to generating graphical displays of computed results. Further, students begin to use LaTeX to prepare some of their submitted problem solutions. Placed in the middle of the sophomore year, this course provides the background that permits faculty members as appropriate to assign computer-based exercises in subsequent courses. Further, students are encouraged to use our Computational Physics Laboratory on their own initiative whenever that use seems appropriate. (Curricular development supported in part by the W. M. Keck Foundation, the National Science Foundation, and Lawrence University.)

Phenological shifts conserve thermal niches in North American birds and reshape expectations for climate-driven range shifts.

PubMed

Socolar, Jacob B; Epanchin, Peter N; Beissinger, Steven R; Tingley, Morgan W

2017-12-05

Species respond to climate change in two dominant ways: range shifts in latitude or elevation and phenological shifts of life-history events. Range shifts are widely viewed as the principal mechanism for thermal niche tracking, and phenological shifts in birds and other consumers are widely understood as the principal mechanism for tracking temporal peaks in biotic resources. However, phenological and range shifts each present simultaneous opportunities for temperature and resource tracking, although the possible role for phenological shifts in thermal niche tracking has been widely overlooked. Using a canonical dataset of Californian bird surveys and a detectability-based approach for quantifying phenological signal, we show that Californian bird communities advanced their breeding phenology by 5-12 d over the last century. This phenological shift might track shifting resource peaks, but it also reduces average temperatures during nesting by over 1 °C, approximately the same magnitude that average temperatures have warmed over the same period. We further show that early-summer temperature anomalies are correlated with nest success in a continental-scale database of bird nests, suggesting avian thermal niches might be broadly limited by temperatures during nesting. These findings outline an adaptation surface where geographic range and breeding phenology respond jointly to constraints imposed by temperature and resource phenology. By stabilizing temperatures during nesting, phenological shifts might mitigate the need for range shifts. Global change ecology will benefit from further exploring phenological adjustment as a potential mechanism for thermal niche tracking and vice versa.

Insight into magnesium coordination environments in benzoate and salicylate complexes through 25Mg solid-state NMR spectroscopy.

PubMed

Burgess, Kevin M N; Xu, Yang; Leclerc, Matthew C; Bryce, David L

2013-08-01

We report on the (25)Mg solid-state nuclear magnetic resonance (NMR) characterization of a series of magnesium complexes featuring Mg(2+) ions in organic coordination environments. Six compounds have been synthesized with benzoate and salicylate ligands, which are typically used as linkers in metal organic frameworks (MOFs). The use of ultrahigh-field solid-state NMR has revealed a relatively large range of values for the (25)Mg quadrupolar coupling constant, CQ((25)Mg), in these compounds. In contrast to some previously studied inorganic Mg(2+) complexes, the values of CQ((25)Mg) in organic Mg(2+) complexes are well rationalized by the degree of octahedral strain of the "MgO6" coordination polyhedra. (13)C and (25)Mg isotropic chemical shifts were also found to be sensitive to the binding mode of the carboxylate ligands. The experimental findings are corroborated by gauge-including projector-augmented-wave (GIPAW) density functional theory (DFT) computations, and these have allowed for an interpretation of the experimentally observed trend in the CQ((25)Mg) values and for the visualization of the EFG tensor principal components with respect to the molecular structure. These new insights may prove to be valuable for the understanding and interpretation of (25)Mg NMR data for Mg(2+) ions in organic binding environments such as those found in MOFs and protein-divalent metal binding sites.

Solid-state NMR studies of form I of atorvastatin calcium.

PubMed

Wang, Wei David; Gao, Xudong; Strohmeier, Mark; Wang, Wei; Bai, Shi; Dybowski, Cecil

2012-03-22

Solid-state (13)C, (19)F, and (15)N magic angle spinning NMR studies of Form I of atorvastatin calcium are reported, including chemical shift tensors of all resolvable carbon sites and fluorine sites. The complete (13)C and (19)F chemical shift assignments are given based on an extensive analysis of (13)C-(1)H HETCOR and (13)C-(19)F HETCOR results. The solid-state NMR data indicate that the asymmetric unit of this material contains two atorvastatin molecules. A possible structure of Form I of atorvastatin calcium (ATC-I), derived from solid-state NMR data and density functional theory calculations of various structures, is proposed for this important active pharmaceutical ingredient (API).

An exploration of diffusion tensor eigenvector variability within human calf muscles.

PubMed

Rockel, Conrad; Noseworthy, Michael D

2016-01-01

To explore the effect of diffusion tensor imaging (DTI) acquisition parameters on principal and minor eigenvector stability within human lower leg skeletal muscles. Lower leg muscles were evaluated in seven healthy subjects at 3T using an 8-channel transmit/receive coil. Diffusion-encoding was performed with nine signal averages (NSA) using 6, 15, and 25 directions (NDD). Individual DTI volumes were combined into aggregate volumes of 3, 2, and 1 NSA according to number of directions. Tensor eigenvalues (λ1 , λ2 , λ3 ), eigenvectors (ε1 , ε2 , ε3 ), and DTI metrics (fractional anisotropy [FA] and mean diffusivity [MD]) were calculated for each combination of NSA and NDD. Spatial maps of signal-to-noise ratio (SNR), λ3 :λ2 ratio, and zenith angle were also calculated for region of interest (ROI) analysis of vector orientation consistency. ε1 variability was only moderately related to ε2 variability (r = 0.4045). Variation of ε1 was affected by NDD, not NSA (P < 0.0002), while variation of ε2 was affected by NSA, not NDD (P < 0.0003). In terms of tensor shape, vector variability was weakly related to FA (ε1 :r = -0.1854, ε2 : ns), but had a stronger relation to the λ3 :λ2 ratio (ε1 :r = -0.5221, ε2 :r = -0.1771). Vector variability was also weakly related to SNR (ε1 :r = -0.2873, ε2 :r = -0.3483). Zenith angle was found to be strongly associated with variability of ε1 (r = 0.8048) but only weakly with that of ε2 (r = 0.2135). The second eigenvector (ε2 ) displayed higher directional variability relative to ε1 , and was only marginally affected by experimental conditions that impacted ε1 variability. © 2015 Wiley Periodicals, Inc.

An anisotropic elastoplastic constitutive formulation generalised for orthotropic materials

NASA Astrophysics Data System (ADS)

Mohd Nor, M. K.; Ma'at, N.; Ho, C. S.

2018-03-01

This paper presents a finite strain constitutive model to predict a complex elastoplastic deformation behaviour that involves very high pressures and shockwaves in orthotropic materials using an anisotropic Hill's yield criterion by means of the evolving structural tensors. The yield surface of this hyperelastic-plastic constitutive model is aligned uniquely within the principal stress space due to the combination of Mandel stress tensor and a new generalised orthotropic pressure. The formulation is developed in the isoclinic configuration and allows for a unique treatment for elastic and plastic orthotropy. An isotropic hardening is adopted to define the evolution of plastic orthotropy. The important feature of the proposed hyperelastic-plastic constitutive model is the introduction of anisotropic effect in the Mie-Gruneisen equation of state (EOS). The formulation is further combined with Grady spall failure model to predict spall failure in the materials. The proposed constitutive model is implemented as a new material model in the Lawrence Livermore National Laboratory (LLNL)-DYNA3D code of UTHM's version, named Material Type 92 (Mat92). The combination of the proposed stress tensor decomposition and the Mie-Gruneisen EOS requires some modifications in the code to reflect the formulation of the generalised orthotropic pressure. The validation approach is also presented in this paper for guidance purpose. The \\varvec{ψ} tensor used to define the alignment of the adopted yield surface is first validated. This is continued with an internal validation related to elastic isotropic, elastic orthotropic and elastic-plastic orthotropic of the proposed formulation before a comparison against range of plate impact test data at 234, 450 and {895 ms}^{-1} impact velocities is performed. A good agreement is obtained in each test.

Refraction of the principal stress trajectories and the stress jumps on faults and contact surfaces: Part 1. Non-constrained regular trajectories

NASA Astrophysics Data System (ADS)

Mukhamediev, Sh. A.

2014-09-01

Rock masses contain ubiquitous multiscale heterogeneities, which (or whose boundaries) serve as the surfaces of discontinuity for some characteristics of the stress state, e.g., for the orientation of principal stress axes. Revealing the regularities that control these discontinuities is a key to understanding the processes taking place at the boundaries of the heterogeneities and for designing the correct procedures for reconstructing and theoretical modeling of tectonic stresses. In the present study, the local laws describing the refraction of the axes of extreme principal stresses T 1 (maximal tension in the deviatoric sense) and T 3 (maximal compression) of the Cauchy stress tensor at the transition over the elementary area n of discontinuity whose orientation is specified by the unit normal n are derived. It is assumed that on the area n of discontinuity, frictional contact takes place. No hypotheses are made on the constitutive equations, and a priori constraints are not posed on the orientation on the stress axes. Two domains, which adjoin area n on the opposite sides and are conventionally marked + and -, are distinguished. In the case of the two-dimensional (2D) stress state, any principal stress axis on passing from domain - to domain + remains in the same quadrant of the plane as the continuation of this axis in domain +. The sign and size of the refraction angle depend on the sign and amplitude of the jump of the normal stress, which is tangential to the surface of discontinuity. In the three-dimensional (3D) case, the refraction of axes T 1 and T 3 should be analyzed simultaneously. For each side, + and -, the projections of the T 1 and T 3 axes on the generally oriented plane n form the shear sectors S + and S -, which are determined unambiguously and to whose angular domains the possible directions p + and p - of the shear stress vectors belong. In order for the extreme stress axes T {1/+}, T {3/+} and T {1/-}, T {3/-} to be statically compatible on the generally oriented plane n, it is required that sectors S + and S - had a nonempty intersection. The direction vectors p + and p - are determined uniquely if, besides axes T {1/-}, T {3/-} and T {1/+}, T {3/+}, also the ratios of differential stresses R + and R - (0 ≤ R ± ≤ 1) are known. This is equivalent to specifying the reduced stress tensors T {/R +} and T {/R -} The necessary condition for tensors T {/R +} and T {/R -} being statically compatible on plane n is the equality p + = p -. In this paper, simple methods are suggested for solving the inverse problem of constructing the set of the orientations of the extreme stress axes from the known direction p of the shear stress vector on plane n and from the data on the shear sector. Based on these methods and using the necessary conditions of local equilibrium on plane n formulated above, all the possible orientations of axes T {1/+}, T {3/+} are determined if the projections of axes T {1/-}, T {3/-} axes on side — are given. The angle between the projections of axes T {1/+}, T {1/-} and/or T {3/+}, T {3/-} on the plane can attain 90°. Besides the general case, also the particular cases of the contact between the degenerate stress states and the special position of plane n relative to the principal stress axes are thoroughly examined. Generalization of the obtained results makes it possible to plot the local diagram of the orientations of axes T {1/+}, T {3/+} for a given sector S -. This diagram is a so-called stress orientation sphere, which is subdivided into three pairs of areas (compression, tension, and compression-extension). The tension and compression zones cannot contain the poles of T {3/+} and T {1/+} axes, respectively. The compression-extension zones can contain the poles of either T {1/+} or T {3/+} axis but not both poles simultaneously. In the particular case when the shear stress vector has a unique direction p - on side -, the areas of compression-extension disappear and the diagram is reduced to a beach-ball plot, which visualizes the focal mechanism solution of an earthquake. If area n is a generally oriented plane and if the orientation of the pairs of the statically compatible axes T {1/-}, T {3/-} and T {1/+}, T {3/+} is specified, then, the stress values on side + are uniquely determined from the known stress values on side -. From the value of differential stress ratio R -, one can calculate the value of R +, and using the values of the principal stresses on side -, determine the total stress tensor T + on side +. The obtained results are supported by the laboratory experiments and drilling data. In particular, these results disclose the drawbacks of some established notions and methods in which the possible refraction of the stress axes is unreasonably ignored or taken into account improperly. For example, it is generally misleading to associate the slip on the preexisting fault with the orientation of any particular trihedron of the principal stress axes. The reconstruction should address the potentially statically compatible principal stress axes, which are differently oriented on opposite sides of the fault plane. The fact that, based on the orientation of the intraplate principal stresses at the base of the lithosphere, one cannot make a conclusion on the active or passive influence of the mantle flows on the lithospheric plate motion is another example. The present relationships linking the stress values on the opposite sides of the fault plane on which the orientations of the principal stress axes are known demonstrate the incorrectness of the existing methods, in which the reduced stress tensors within the material domains are reconstructed without allowance for the dynamic interaction of these domains with their neighbors. In addition, using the obtained results, one can generalize the notion of the zone of dynamical control of a fault onto the case of the existence of discontinuities in this region and analyze the stress transfer across the system of the faults.

Quantum-chemical insights from deep tensor neural networks

PubMed Central

Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan; Müller, Klaus R.; Tkatchenko, Alexandre

2017-01-01

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol−1) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies, and molecules with peculiar electronic structure demonstrate the potential of machine learning for revealing insights into complex quantum-chemical systems. PMID:28067221

A tensor formulation of the equation of transfer for spherically symmetric flows. [radiative transfer in seven dimensional Riemannian space

NASA Technical Reports Server (NTRS)

Haisch, B. M.

1976-01-01

A tensor formulation of the equation of radiative transfer is derived in a seven-dimensional Riemannian space such that the resulting equation constitutes a divergence in any coordinate system. After being transformed to a spherically symmetric comoving coordinate system, the transfer equation contains partial derivatives in angle and frequency, as well as optical depth due to the effects of aberration and the Doppler shift. However, by virtue of the divergence form of this equation, the divergence theorem may be applied to yield a numerical differencing scheme which is expected to be stable and to conserve luminosity. It is shown that the equation of transfer derived by this method in a Lagrangian coordinate system may be reduced to that given by Castor (1972), although it is, of course, desirable to leave the equation in divergence form.

Quantum-chemical insights from deep tensor neural networks.

PubMed

Schütt, Kristof T; Arbabzadah, Farhad; Chmiela, Stefan; Müller, Klaus R; Tkatchenko, Alexandre

2017-01-09

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol -1 ) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies, and molecules with peculiar electronic structure demonstrate the potential of machine learning for revealing insights into complex quantum-chemical systems.

New Class of Quasinormal Modes of Neutron Stars in Scalar-Tensor Gravity

NASA Astrophysics Data System (ADS)

Mendes, Raissa F. P.; Ortiz, Néstor

2018-05-01

Detection of the characteristic spectrum of pulsating neutron stars can be a powerful tool not only to probe the nuclear equation of state but also to test modifications to general relativity. However, the shift in the oscillation spectrum induced by modified theories of gravity is often small and degenerate with our ignorance of the equation of state. In this Letter, we show that the coupling to additional degrees of freedom present in modified theories of gravity can give rise to new families of modes, with no counterpart in general relativity, which could be sufficiently well resolved in frequency space to allow for clear detection. We present a realization of this idea by performing a thorough study of radial oscillations of neutron stars in massless scalar-tensor theories of gravity. We anticipate astrophysical scenarios where the presence of this class of quasinormal modes could be probed with electromagnetic and gravitational wave measurements.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass

NASA Astrophysics Data System (ADS)

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-01

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

PubMed

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-26

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant C(Q) is proportional to |V(zz)| and the asymmetry parameter η(Q) that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Quantum-chemical insights from deep tensor neural networks

NASA Astrophysics Data System (ADS)

Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan; Müller, Klaus R.; Tkatchenko, Alexandre

2017-01-01

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol-1) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies, and molecules with peculiar electronic structure demonstrate the potential of machine learning for revealing insights into complex quantum-chemical systems.

Functional Generalized Additive Models.

PubMed

McLean, Mathew W; Hooker, Giles; Staicu, Ana-Maria; Scheipl, Fabian; Ruppert, David

2014-01-01

We introduce the functional generalized additive model (FGAM), a novel regression model for association studies between a scalar response and a functional predictor. We model the link-transformed mean response as the integral with respect to t of F { X ( t ), t } where F (·,·) is an unknown regression function and X ( t ) is a functional covariate. Rather than having an additive model in a finite number of principal components as in Müller and Yao (2008), our model incorporates the functional predictor directly and thus our model can be viewed as the natural functional extension of generalized additive models. We estimate F (·,·) using tensor-product B-splines with roughness penalties. A pointwise quantile transformation of the functional predictor is also considered to ensure each tensor-product B-spline has observed data on its support. The methods are evaluated using simulated data and their predictive performance is compared with other competing scalar-on-function regression alternatives. We illustrate the usefulness of our approach through an application to brain tractography, where X ( t ) is a signal from diffusion tensor imaging at position, t , along a tract in the brain. In one example, the response is disease-status (case or control) and in a second example, it is the score on a cognitive test. R code for performing the simulations and fitting the FGAM can be found in supplemental materials available online.

H?, D? and HD adsorption upon the metal-organic framework [Cu?Zn?(btc)?]? studied by pulsed ENDOR and HYSCORE spectroscopy

NASA Astrophysics Data System (ADS)

Jee, Bettina; Hartmann, Martin; Pöppl, Andreas

2013-10-01

The adsorption of hydrogen has become interesting in terms of gas separation as well as safe and reversible storage of hydrogen as an energy carrier. In this regard, metal-organic framework compounds are potential candidates. The metal-organic framework [Cu?Zn?(btc)?]? as a partially Zn-substituted analogue of the well known compound HKUST-1 is well suited for studying adsorption geometries at cupric ions by electron paramagnetic resonance (EPR) methods due to the formation of few mixed Cu/Zn paddle wheel units with isolated S = 1/2 electron spins. The adsorption of hydrogen (H2) as well as the deuterium (D2) and HD molecules were investigated by continuous wave EPR and pulsed ENDOR and HYSCORE spectroscopy. The principal values of the proton and deuterium hyperfine coupling tensors ? and ? were determined by spectral simulations as well as of the deuterium nuclear quadrupole tensor ? for adsorbed HD and D2. The results show a side-on coordination of HD and D2 with identical Cu-H and Cu-D distances rCuX = 2.8 Å with the tensors ? and ? aligned parallel to the C4 symmetry axis of the paddle wheel unit. A thermodynamic non-equilibrium state with J = 1, mJ = ±1 is indicated by the experimental data with ? and ? averaged by rotation around C4.

Order parameters in lanthanum gallate lightly doped with manganese and paramagnetic resonance

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Potapov, A. P.; Artyomov, M. Yu.; Guseva, V. B.

2010-09-01

The Cr3+ centers have been revealed, transitions at room temperature have been identified, and spin Hamiltonian parameters have been determined for the Cr3+ and Fe3+ triclinic centers in lanthanum gallate lightly doped with manganese. The principal axes of the fourth-rank fine-structure tensor for the Fe3+ triclinic centers have been established and used to determine the order parameters, i.e., the angles of rotation of oxygen octahedra of lanthanum gallate with respect to the perovskite structure. The order parameter in the rhombohedral phase has been estimated.

Explicit robust schemes for implementation of general principal value-based constitutive models

NASA Technical Reports Server (NTRS)

Arnold, S. M.; Saleeb, A. F.; Tan, H. Q.; Zhang, Y.

1993-01-01

The issue of developing effective and robust schemes to implement general hyperelastic constitutive models is addressed. To this end, special purpose functions are used to symbolically derive, evaluate, and automatically generate the associated FORTRAN code for the explicit forms of the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid for the entire deformation range. The analytical form of these explicit expressions is given here for the case in which the strain-energy potential is taken as a nonseparable polynomial function of the principle stretches.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krtous, Pavel; Frolov, Valeri P.; Kubiznak, David

We prove that the most general solution of the Einstein equations with the cosmological constant which admits a principal conformal Killing-Yano tensor is the Kerr-NUT-(A)dS metric. Even when the Einstein equations are not imposed, any spacetime admitting such hidden symmetry can be written in a canonical form which guarantees the following properties: it is of the Petrov type D, it allows the separation of variables for the Hamilton-Jacobi, Klein-Gordon, and Dirac equations, the geodesic motion in such a spacetime is completely integrable. These results naturally generalize the results obtained earlier in four dimensions.

On the distinction between large deformation and large distortion for anisotropic materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

BRANNON,REBECCA M.

2000-02-24

A motion involves large distortion if the ratios of principal stretches differ significantly from unity. A motion involves large deformation if the deformation gradient tensor is significantly different from the identity. Unfortunately, rigid rotation fits the definition of large deformation, and models that claim to be valid for large deformation are often inadequate for large distortion. An exact solution for the stress in an idealized fiber-reinforced composite is used to show that conventional large deformation representations for transverse isotropy give errant results. Possible alternative approaches are discussed.

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.

PubMed

Van Yperen-De Deyne, A; Pauwels, E; Van Speybroeck, V; Waroquier, M

2012-08-14

In this paper an overview is presented of several approximations within Density Functional Theory (DFT) to calculate g-tensors in transition metal containing systems and a new accurate description of the spin-other-orbit contribution for high spin systems is suggested. Various implementations in a broad variety of software packages (ORCA, ADF, Gaussian, CP2K, GIPAW and BAND) are critically assessed on various aspects including (i) non-relativistic versus relativistic Hamiltonians, (ii) spin-orbit coupling contributions and (iii) the gauge. Particular attention is given to the level of accuracy that can be achieved for codes that allow g-tensor calculations under periodic boundary conditions, as these are ideally suited to efficiently describe extended condensed-phase systems containing transition metals. In periodic codes like CP2K and GIPAW, the g-tensor calculation schemes currently suffer from an incorrect treatment of the exchange spin-orbit interaction and a deficient description of the spin-other-orbit term. In this paper a protocol is proposed, making the predictions of the exchange part to the g-tensor shift more plausible. Focus is also put on the influence of the spin-other-orbit interaction which becomes of higher importance for high-spin systems. In a revisited derivation of the various terms arising from the two-electron spin-orbit and spin-other-orbit interaction (SOO), new insight has been obtained revealing amongst other issues new terms for the SOO contribution. The periodic CP2K code has been adapted in view of this new development. One of the objectives of this study is indeed a serious enhancement of the performance of periodic codes in predicting g-tensors in transition metal containing systems at the same level of accuracy as the most advanced but time consuming spin-orbit mean-field approach. The methods are first applied on rhodium carbide but afterwards extended to a broad test set of molecules containing transition metals from the fourth, fifth and sixth row of the periodic table. The set contains doublets as well as high-spin molecules.

Development of techniques in magnetic resonance and structural studies of the prion protein

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bitter, Hans-Marcus L.

2000-07-01

Magnetic resonance is the most powerful analytical tool used by chemists today. Its applications range from determining structures of large biomolecules to imaging of human brains. Nevertheless, magnetic resonance remains a relatively young field, in which many techniques are currently being developed that have broad applications. In this dissertation, two new techniques are presented, one that enables the determination of torsion angles in solid-state peptides and proteins, and another that involves imaging of heterogenous materials at ultra-low magnetic fields. In addition, structural studies of the prion protein via solid-state NMR are described. More specifically, work is presented in which themore » dependence of chemical shifts on local molecular structure is used to predict chemical shift tensors in solid-state peptides with theoretical ab initio surfaces. These predictions are then used to determine the backbone dihedral angles in peptides. This method utilizes the theoretical chemicalshift tensors and experimentally determined chemical-shift anisotropies (CSAs) to predict the backbone and side chain torsion angles in alanine, leucine, and valine residues. Additionally, structural studies of prion protein fragments are described in which conformationally-dependent chemical-shift measurements were made to gain insight into the structural differences between the various conformational states of the prion protein. These studies are of biological and pathological interest since conformational changes in the prion protein are believed to cause prion diseases. Finally, an ultra-low field magnetic resonance imaging technique is described that enables imaging and characterization of heterogeneous and porous media. The notion of imaging gases at ultra-low fields would appear to be very difficult due to the prohibitively low polarization and spin densities as well as the low sensitivities of conventional Faraday coil detectors. However, Chapter 5 describes how gas imaging at ultra-low fields is realized by incorporating the high sensitivities of a dc superconducting quantum interference device (SQUID) with the high polarizations attainable through optica11y pumping 129Xe gas.« less

Bounds for OPE coefficients on the Regge trajectory

NASA Astrophysics Data System (ADS)

Costa, Miguel S.; Hansen, Tobias; Penedones, João

2017-10-01

We consider the Regge limit of the CFT correlation functions < JJOO> and < TTOO>, where J is a vector current, T is the stress tensor and O is some scalar operator. These correlation functions are related by a type of Fourier transform to the AdS phase shift of the dual 2-to-2 scattering process. AdS unitarity was conjectured some time ago to be positivity of the imaginary part of this bulk phase shift. This condition was recently proved using purely CFT arguments. For large N CFTs we further expand on these ideas, by considering the phase shift in the Regge limit, which is dominated by the leading Regge pole with spin j( ν), where ν is a spectral parameter. We compute the phase shift as a function of the bulk impact parameter, and then use AdS unitarity to impose bounds on the analytically continued OPE coefficients {C}_JJ}j(ν )} and C TTj(ν) that describe the coupling to the leading Regge trajectory of the current J and stress tensor T. AdS unitarity implies that the OPE coefficients associated to non-minimal couplings of the bulk theory vanish at the intercept value ν = 0, for any CFT. Focusing on the case of large gap theories, this result can be used to show that the physical OPE coefficients {C}_{JJT and C TTT , associated to non-minimal bulk couplings, scale with the gap Δ g as Δ g - 2 or Δ g - 4 . Also, looking directly at the unitarity condition imposed at the OPE coefficients {C_JJT and C TTT results precisely in the known conformal collider bounds, giving a new CFT derivation of these bounds. We finish with remarks on finite N theories and show directly in the CFT that the spin function j( ν) is convex, extending this property to the continuation to complex spin.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel W.

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.« less

Analysis of the principal component algorithm in phase-shifting interferometry.

PubMed

Vargas, J; Quiroga, J Antonio; Belenguer, T

2011-06-15

We recently presented a new asynchronous demodulation method for phase-sampling interferometry. The method is based in the principal component analysis (PCA) technique. In the former work, the PCA method was derived heuristically. In this work, we present an in-depth analysis of the PCA demodulation method.

Shifting Identities: Negotiating Intersections of Race and Gender in Canadian Administrative Contexts

ERIC Educational Resources Information Center

Armstrong, Denise; Mitchell, Coral

2017-01-01

This qualitative study used a critical intersectional lens to examine how two black female Canadian principals negotiated their professional identities in administrative contexts. Both principals encountered gender and race-related pressures to fit normative expectations of administrators as white males. Navigating their intersecting identities…

Curriculum Leadership in a Conservative Era

ERIC Educational Resources Information Center

Ylimaki, Rose M.

2012-01-01

Purpose: The purpose is to examine how recent conservative cultural political shifts have affected the meanings of curriculum leadership in schools. The author examines four principals in the wake of the No Child Left Behind Act and other related policies and trends. Design: This is a critical ethnographic study of principals' curriculum…

Diffusion Tensor Imaging of Frontal White Matter and Executive Functioning in Cocaine-Exposed Children

PubMed Central

Warner, Tamara Duckworth; Behnke, Marylou; Eyler, Fonda Davis; Padgett, Kyle; Leonard, Christiana; Hou, Wei; Garvan, Cynthia Wilson; Schmalfuss, Ilona M.; Blackband, Stephen J.

2011-01-01

BACKGROUND Although animal studies have demonstrated frontal white matter and behavioral changes resulting from prenatal cocaine exposure, no human studies have associated neuropsychological deficits in attention and inhibition with brain structure. We used diffusion tensor imaging to investigate frontal white matter integrity and executive functioning in cocaine-exposed children. METHODS Six direction diffusion tensor images were acquired using a Siemens 3T scanner with a spin-echo echo-planar imaging pulse sequence on right-handed cocaine-exposed (n = 28) and sociodemographically similar non-exposed children (n = 25; mean age: 10.6 years) drawn from a prospective, longitudinal study. Average diffusion and fractional anisotropy were measured in the left and right frontal callosal and frontal projection fibers. Executive functioning was assessed using two well-validated neuropsychological tests (Stroop color-word test and Trail Making Test). RESULTS Cocaine-exposed children showed significantly higher average diffusion in the left frontal callosal and right frontal projection fibers. Cocaine-exposed children were also significantly slower on a visual-motor set-shifting task with a trend toward lower scores on a verbal inhibition task. Controlling for gender and intelligence, average diffusion in the left frontal callosal fibers was related to prenatal exposure to alcohol and marijuana and an interaction between cocaine and marijuana exposure. Performance on the visual-motor set-shifting task was related to prenatal cocaine exposure and an interaction between cocaine and tobacco exposure. Significant correlations were found between test performance and fractional anisotropy in areas of the frontal white matter. CONCLUSIONS Prenatal cocaine exposure, alone and in combination with exposure to other drugs, is associated with slightly poorer executive functioning and subtle microstructural changes suggesting less mature development of frontal white matter pathways. The relative contribution of postnatal environmental factors, including characteristics of the caregiving environment and stressors associated with poverty and out-of-home placement, on brain development and behavioral functioning in polydrug-exposed children awaits further research. PMID:17079574

Diffusion tensor imaging of frontal white matter and executive functioning in cocaine-exposed children.

PubMed

Warner, Tamara Duckworth; Behnke, Marylou; Eyler, Fonda Davis; Padgett, Kyle; Leonard, Christiana; Hou, Wei; Garvan, Cynthia Wilson; Schmalfuss, Ilona M; Blackband, Stephen J

2006-11-01

Although animal studies have demonstrated frontal white matter and behavioral changes resulting from prenatal cocaine exposure, no human studies have associated neuropsychological deficits in attention and inhibition with brain structure. We used diffusion tensor imaging to investigate frontal white matter integrity and executive functioning in cocaine-exposed children. Six direction diffusion tensor images were acquired using a Siemens 3T scanner with a spin-echo echo-planar imaging pulse sequence on right-handed cocaine-exposed (n = 28) and sociodemographically similar non-exposed children (n = 25; mean age: 10.6 years) drawn from a prospective, longitudinal study. Average diffusion and fractional anisotropy were measured in the left and right frontal callosal and frontal projection fibers. Executive functioning was assessed using two well-validated neuropsychological tests (Stroop color-word test and Trail Making Test). Cocaine-exposed children showed significantly higher average diffusion in the left frontal callosal and right frontal projection fibers. Cocaine-exposed children were also significantly slower on a visual-motor set-shifting task with a trend toward lower scores on a verbal inhibition task. Controlling for gender and intelligence, average diffusion in the left frontal callosal fibers was related to prenatal exposure to alcohol and marijuana and an interaction between cocaine and marijuana exposure. Performance on the visual-motor set-shifting task was related to prenatal cocaine exposure and an interaction between cocaine and tobacco exposure. Significant correlations were found between test performance and fractional anisotropy in areas of the frontal white matter. Prenatal cocaine exposure, alone and in combination with exposure to other drugs, is associated with slightly poorer executive functioning and subtle microstructural changes suggesting less mature development of frontal white matter pathways. The relative contribution of postnatal environmental factors, including characteristics of the caregiving environment and stressors associated with poverty and out-of-home placement, on brain development and behavioral functioning in polydrug-exposed children awaits further research.

Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H

NASA Astrophysics Data System (ADS)

Fehr, M.; Schnegg, A.; Rech, B.; Lips, K.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Bittl, R.; Teutloff, C.

2011-12-01

Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q-, and W-band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated amorphous silicon (a-Si:H). The improved spectral resolution at high magnetic field reveals a rhombic splitting of the g tensor with the following principal values: gx=2.0079, gy=2.0061, and gz=2.0034, and shows pronounced g strain, i.e., the principal values are widely distributed. The multifrequency approach furthermore yields precise 29Si hyperfine data. Density functional theory (DFT) calculations on 26 computer-generated a-Si:H dangling-bond models yielded g values close to the experimental data but deviating hyperfine interaction values. We show that paramagnetic coordination defects in a-Si:H are more delocalized than computer-generated dangling-bond defects and discuss models to explain this discrepancy.

Leonhard Euler and the mechanics of rigid bodies

NASA Astrophysics Data System (ADS)

Marquina, J. E.; Marquina, M. L.; Marquina, V.; Hernández-Gómez, J. J.

2017-01-01

In this work we present the original ideas and the construction of the rigid bodies theory realised by Leonhard Euler between 1738 and 1775. The number of treatises written by Euler on this subject is enormous, including the most notorious Scientia Navalis (1749), Decouverte d’un noveau principe de mecanique (1752), Du mouvement de rotation des corps solides autour d’un axe variable (1765), Theoria motus corporum solidorum seu rigidorum (1765) and Nova methodus motu corporum rigidorum determinandi (1776), in which he developed the ideas of the instantaneous rotation axis, the so-called Euler equations and angles, the components of what is now known as the inertia tensor, the principal axes of inertia, and, finally, the generalisation of the translation and rotation movement equations for any system. Euler, the man who ‘put most of mechanics into its modern form’ (Truesdell 1968 Essays in the History of Mechanics (Berlin: Springer) p 106).

Underwater Noise and the Conservation of Divers’ Hearing: A Review. Volume 1

DTIC Science & Technology

1989-10-01

reflex attenuation, since the tensor tympani is unaffected and since Bell ’ palsy may affect the VIIIth (auditory) nerve as well as the VIlth (facial...studied acoustic reflexes in patients with acute facial nerve paralysis (Bell’s palsy ). These patients had absent stapedius reflexes on the side of the...voluntary middle ear muscle activation. 24 Bell’s palsy cases; attenuation estimated by shift in reflex amplitude- intensity functions (contralateral), re

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gubser, Steven S.; van der Schee, Wilke

At strong coupling holographic studies have shown that heavy ion collisions do not obey normal boost invariance. Here we study a modified boost invariance through a complex shift in time, and show that this leads to surprisingly good agreement with numerical holographic computations. When including perturbations the agreement becomes even better, both in the hydrodynamic and the far-from-equilibrium regime. Finally, one of the main advantages is an analytic formulation of the stress-energy tensor of the longitudinal dynamics of holographic heavy ion collisions.

Investigation into influence factors of wave velocity anisotropy for TCDP borehole

NASA Astrophysics Data System (ADS)

Wu, C. N.; Dong, J. J.; Yang, C. M.; Wu, W. J.

2015-12-01

The direction of fast horizontal shear wave velocity (FSH direction) is used as an indicator of the direction of maximum horizontal principal stress. However, the wave velocity anisotropy will be simultaneously dominated by the stress induced anisotropy and the inherent anisotropy which includes the effects of sedimentary and tectonic structures. In this study, the influence factors of wave velocity anisotropy will be analyzed in borehole-A of Taiwan Chelungpu-Fault Drilling Project (TCDP). The anisotropic compliance tensors of intact sandstones and mudrocks derived from the laboratory wave measurement are combined with the equivalent continuous model to evaluate the compliance tensor of jointed rock mass. Results show the lithology was identified as the most influential factor on the wave velocity anisotropy. Comparing the FSH direction logging data with our results, the wave velocity anisotropy in sandstones is mostly caused by inherent anisotropy of intact sandstones. The spatial variations of wave velocity anisotropy in mudrocks is caused by other relatively higher influence factors than inherent anisotropy of intact mudrocks. In addition, the dip angle of bedding plans is also important for wave velocity anisotropy of mudrocks because the FSH direction logging data seems dominated by the dip direction of bedding planes when the dip angle becomes steeper (at the depth greater than 1785 m). Surprisingly, the wave velocity anisotropy contributed by joints that we determined by equivalent continuous model is not significant. In this study, based on the TCDP borehole data, we conclude that determining the direction of maximum horizontal principal stress from the FSH directions should consider the influence of inherent anisotropy on rock mass.

Using Perturbation Theory to Compute the Morphological Similarity of Diffusion Tensors

PubMed Central

Bansal, Ravi; Staib, Lawrence H.; Xu, Dongrong; Laine, Andrew F.; Royal, Jason; Peterson, Bradley S.

2008-01-01

Computing the morphological similarity of Diffusion Tensors (DTs) at neighboring voxels within a DT image, or at corresponding locations across different DT images, is a fundamental and ubiquitous operation in the post-processing of DT images. The morphological similarity of DTs typically has been computed using either the Principal Directions (PDs) of DTs (i.e., the direction along which water molecules diffuse preferentially) or their tensor elements. Although comparing PDs allows the similarity of one morphological feature of DTs to be visualized directly in eigenspace, this method takes into account only a single eigenvector, and it is therefore sensitive to the presence of noise in the images that can introduce error into the estimation of that vector. Although comparing tensor elements, rather than PDs, is comparatively more robust to the effects of noise, the individual elements of a given tensor do not directly reflect the diffusion properties of water molecules. We propose a measure for computing the morphological similarity of DTs that uses both their eigenvalues and eigenvectors, and that also accounts for the noise levels present in DT images. Our measure presupposes that DTs in a homogeneous region within or across DT images are random perturbations of one another in the presence of noise. The similarity values that are computed using our method are smooth (in the sense that small changes in eigenvalues and eigenvectors cause only small changes in similarity), and they are symmetric when differences in eigenvalues and eigenvectors are also symmetric. In addition, our method does not presuppose that the corresponding eigenvectors across two DTs have been identified accurately, an assumption that is problematic in the presence of noise. Because we compute the similarity between DTs using their eigenspace components, our similarity measure relates directly to both the magnitude and the direction of the diffusion of water molecules. The favorable performance characteristics of our measure offer the prospect of substantially improving additional post-processing operations that are commonly performed on DTI datasets, such as image segmentation, fiber tracking, noise filtering, and spatial normalization. PMID:18450533

Characterization of Non-Innocent Metal Complexes Using Solid-State NMR Spectroscopy: o-Dioxolene Vanadium Complexes

PubMed Central

Chatterjee, Pabitra B.; Goncharov-Zapata, Olga; Quinn, Laurence L.; Hou, Guangjin; Hamaed, Hiyam; Schurko, Robert W.; Polenova, Tatyana; Crans, Debbie C.

2012-01-01

51V solid-state NMR (SSNMR) studies of a series of non-innocent vanadium(V) catechol complexes have been conducted to evaluate the possibility that 51V NMR observables, quadrupolar and chemical shift anisotropies, and electronic structures of such compounds can be used to characterize these compounds. The vanadium(V) catechol complexes described in these studies have relatively small quadrupolar coupling constants, which cover a surprisingly small range from 3.4 to 4.2 MHz. On the other hand, isotropic 51V NMR chemical shifts cover a wide range from −200 ppm to 400 ppm in solution and from −219 to 530 ppm in the solid state. A linear correlation of 51V NMR isotropic solution and solid-state chemical shifts of complexes containing non-innocent ligands is observed. These experimental results provide the information needed for the application of 51V SSNMR spectroscopy in characterizing the electronic properties of a wide variety of vanadium-containing systems, and in particular those containing non-innocent ligands and that have chemical shifts outside the populated range of −300 ppm to −700 ppm. The studies presented in this report demonstrate that the small quadrupolar couplings covering a narrow range of values reflect the symmetric electronic charge distribution, which is also similar across these complexes. These quadrupolar interaction parameters alone are not sufficient to capture the rich electronic structure of these complexes. In contrast, the chemical shift anisotropy tensor elements accessible from 51V SSNMR experiments are a highly sensitive probe of subtle differences in electronic distribution and orbital occupancy in these compounds. Quantum chemical (DFT) calculations of NMR parameters for [VO(hshed)(Cat)] yield 51V CSA tensor in reasonable agreement with the experimental results, but surprisingly, the calculated quadrupolar coupling constant is significantly greater than the experimental value. The studies demonstrate that substitution of the catechol ligand with electron donating groups results in an increase in the HOMO-LUMO gap and can be directly followed by an upfield shift for the vanadium catechol complex. In contrast, substitution of the catechol ligand with electron withdrawing groups results in a decrease in the HOMO-LUMO gap and can directly be followed by a downfield shift for the complex. The vanadium catechol complexes were used in this work because the 51V is a half-integer quadrupolar nucleus whose NMR observables are highly sensitive to the local environment. However, the results are general and could be extended to other redox active complexes that exhibit similar coordination chemistry as the vanadium catechol complexes. PMID:21842875

Complex conductivity of organic-rich shales

NASA Astrophysics Data System (ADS)

Woodruff, W. F.; Revil, A.; Torres-Verdin, C.

2013-12-01

We can accurately determine the intrinsic anisotropy and material properties in the laboratory, providing empirical evidence of transverse isotropy and the polarization of the organic and metallic fractions in saturated and unsaturated shales. We develop two distinct approaches to obtain the complex conductivity tensor from spectral induced polarization (SIP) measurements. Experimental results indicate clear anisotropy, and characterize the effects of thermal maturation, TOC, and pyrite, aiding in the calibration and interpretation of geophysical data. SIP is a non-intrusive measurement, sensitive to the surface conductance of mineral grains, frequency-dependent polarization of the electrical double layer, and bulk conductivity of the pore water. The in-phase and quadrature components depend upon parameters of principal importance in unconventional shale formation evaluation (e.g., the distribution of pore throat sizes, formation factor, permeability, salinity and cation exchange capacity (CEC), fluid saturation and wettability). In addition to the contribution of the electrical double layer of non-conducting minerals to surface conductivity, we have observed a clear relaxation associated with kerogen pyrolysis, pyrite distribution, and evidence that the CEC of the kerogen fraction may also contribute, depending on thermal maturation history. We utilize a recent model for anisotropic complex conductivity, and rigorous experimental protocols to quantify the role of kerogen and pyrolysis on surface and quadrature conductivity in mudrocks. The complex conductivity tensor σ* describes the directional dependence of electrical conduction in a porous medium, and accounts for both conduction and polarization. The complex-valued tensor components are given as σ*ij , where σ'ij represents in-phase and σ"ij denotes quadrature conductivities. The directional dependence of the complex conductivity tensor is relegated to the textural properties of the material. The components of the formation factor and connectivity (tortuosity) tensors Fij and Tij (affecting the bulk and surface conductivity, respectively) are correlated as Fij=TijΦ. Both conductivity and connectivity tensors share the same eigenvectors; the anisotropy ratio is equivalent in TI media. At high pore water salinity, surface and quadrature conductivity share the same bulk tortuosity; when surface conductivity dominates (low salinity), conductivity is controlled by the surface conductance, and the tortuosity of electrical current along mineral surfaces usually higher than that of the pore water. We developed two distinct SIP measurement protocols to obtain the tensor: (1) azimuthal sampling and inversion of phasor potentials through the full-field solution of the Laplace equation; (2) direct measurement of complex conductivity eigenvalues by polarized, single-component stimulus current. Experiments also include unsaturated and saturated measurements with three brines of known salinity and pH, at log-distributed frequencies ranging 1 mHz to 45 kHz. Both azimuthal spectra and eigenvalue spectra validate the theoretical model and illustrate the effectiveness of the protocols themselves. We obtain the textural tensors and invert key parameters including Archie exponents and CEC, and characterize the relaxation phenomena associated with kerogen content and maturity for multiphase fluid systems.

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

NASA Astrophysics Data System (ADS)

Hartman, Joshua D.; Monaco, Stephen; Schatschneider, Bohdan; Beran, Gregory J. O.

2015-09-01

We assess the quality of fragment-based ab initio isotropic 13C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic 13C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.

PubMed

Hartman, Joshua D; Monaco, Stephen; Schatschneider, Bohdan; Beran, Gregory J O

2015-09-14

We assess the quality of fragment-based ab initio isotropic (13)C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic (13)C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Leading School for Learning: Principal Practices in Taiwan

ERIC Educational Resources Information Center

Pan, Hui-Ling Wendy; Nyeu, Fong-Yee; Cheng, Shu-Huei

2017-01-01

Purpose: The purpose of this paper is to discuss how principals in Taiwan lead student and teacher learning at a time of leadership and learning paradigm shifts and the imminent implementation of the curriculum guideline for 12-year basic education. Design/methodology/approach: This study interviewed 32 elementary and junior high school principals…

Human Resource Support for School Principals in Two, Urban School Districts: An Exploratory Study

ERIC Educational Resources Information Center

Lochmiller, Chad R.

2010-01-01

School districts are increasingly focused on instructional practice in classrooms. Many urban school districts have shifted decision-making responsibility to school principals in order to improve instruction. This reform strategy has been referred to as decentralization or school-based management. Decentralization has a significant influence on…

Monte Carlo simulation of errors in the anisotropy of magnetic susceptibility - A second-rank symmetric tensor. [for grains in sedimentary and volcanic rocks

NASA Technical Reports Server (NTRS)

Lienert, Barry R.

1991-01-01

Monte Carlo perturbations of synthetic tensors to evaluate the Hext/Jelinek elliptical confidence regions for anisotropy of magnetic susceptibility (AMS) eigenvectors are used. When the perturbations are 33 percent of the minimum anisotropy, both the shapes and probability densities of the resulting eigenvector distributions agree with the elliptical distributions predicted by the Hext/Jelinek equations. When the perturbation size is increased to 100 percent of the minimum eigenvalue difference, the major axis of the 95 percent confidence ellipse underestimates the observed eigenvector dispersion by about 10 deg. The observed distributions of the principal susceptibilities (eigenvalues) are close to being normal, with standard errors that agree well with the calculated Hext/Jelinek errors. The Hext/Jelinek ellipses are also able to describe the AMS dispersions due to instrumental noise and provide reasonable limits for the AMS dispersions observed in two Hawaiian basaltic dikes. It is concluded that the Hext/Jelinek method provides a satisfactory description of the errors in AMS data and should be a standard part of any AMS data analysis.

Finite element implementation of a thermo-damage-viscoelastic constitutive model for hydroxyl-terminated polybutadiene composite propellant

NASA Astrophysics Data System (ADS)

Xu, Jinsheng; Han, Long; Zheng, Jian; Chen, Xiong; Zhou, Changsheng

2017-11-01

A thermo-damage-viscoelastic model for hydroxyl-terminated polybutadiene (HTPB) composite propellant with consideration for the effect of temperature was implemented in ABAQUS. The damage evolution law of the model has the same form as the crack growth equation for viscoelastic materials, and only a single damage variable S is considered. The HTPB propellant was considered as an isotropic material, and the deviatoric and volumetric strain-stress relations are decoupled and described by the bulk and shear relaxation moduli, respectively. The stress update equations were expressed by the principal stresses σ_{ii}R and the rotation tensor M, the Jacobian matrix in the global coordinate system J_{ijkl} was obtained according to the fourth-order tensor transformation rules. Two models having complex stress states were used to verify the accuracy of the constitutive model. The test results showed good agreement with the strain responses of characteristic points measured by a contactless optical deformation test system, which illustrates that the thermo-damage-viscoelastic model perform well at describing the mechanical properties of an HTPB propellant.

Seismic data interpolation and denoising by learning a tensor tight frame

NASA Astrophysics Data System (ADS)

Liu, Lina; Plonka, Gerlind; Ma, Jianwei

2017-10-01

Seismic data interpolation and denoising plays a key role in seismic data processing. These problems can be understood as sparse inverse problems, where the desired data are assumed to be sparsely representable within a suitable dictionary. In this paper, we present a new method based on a data-driven tight frame (DDTF) of Kronecker type (KronTF) that avoids the vectorization step and considers the multidimensional structure of data in a tensor-product way. It takes advantage of the structure contained in all different modes (dimensions) simultaneously. In order to overcome the limitations of a usual tensor-product approach we also incorporate data-driven directionality. The complete method is formulated as a sparsity-promoting minimization problem. It includes two main steps. In the first step, a hard thresholding algorithm is used to update the frame coefficients of the data in the dictionary; in the second step, an iterative alternating method is used to update the tight frame (dictionary) in each different mode. The dictionary that is learned in this way contains the principal components in each mode. Furthermore, we apply the proposed KronTF to seismic interpolation and denoising. Examples with synthetic and real seismic data show that the proposed method achieves better results than the traditional projection onto convex sets method based on the Fourier transform and the previous vectorized DDTF methods. In particular, the simple structure of the new frame construction makes it essentially more efficient.

Diffusion-tensor imaging of white matter tracts in patients with cerebral neoplasm.

PubMed

Witwer, Brian P; Moftakhar, Roham; Hasan, Khader M; Deshmukh, Praveen; Haughton, Victor; Field, Aaron; Arfanakis, Konstantinos; Noyes, Jane; Moritz, Chad H; Meyerand, M Elizabeth; Rowley, Howard A; Alexander, Andrew L; Badie, Behnam

2002-09-01

Preserving vital cerebral function while maximizing tumor resection is a principal goal in surgical neurooncology. Although functional magnetic resonance imaging has been useful in the localization of eloquent cerebral cortex, this method does not provide information about the white matter tracts that may be involved in invasive, intrinsic brain tumors. Recently, diffusion-tensor (DT) imaging techniques have been used to map white matter tracts in the normal brain. The aim of this study was to demonstrate the role of DT imaging in preoperative mapping of white matter tracts in relation to cerebral neoplasms. Nine patients with brain malignancies (one pilocytic astrocytoma, five oligodendrogliomas, one low-grade oligoastrocytoma, one Grade 4 astrocytoma, and one metastatic adenocarcinoma) underwent DT imaging examinations prior to tumor excision. Anatomical information about white matter tract location, orientation, and projections was obtained in every patient. Depending on the tumor type and location, evidence of white matter tract edema (two patients), infiltration (two patients), displacement (five patients), and disruption (two patients) could be assessed with the aid of DT imaging in each case. Diffusion-tensor imaging allowed for visualization of white matter tracts and was found to be beneficial in the surgical planning for patients with intrinsic brain tumors. The authors' experience with DT imaging indicates that anatomically intact fibers may be present in abnormal-appearing areas of the brain. Whether resection of these involved fibers results in subtle postoperative neurological deficits requires further systematic study.

The ionic DTI model (iDTI) of dynamic diffusion tensor imaging (dDTI)

PubMed Central

Makris, Nikos; Gasic, Gregory P.; Garrido, Leoncio

2014-01-01

Measurements of water molecule diffusion along fiber tracts in CNS by diffusion tensor imaging (DTI) provides a static map of neural connections between brain centers, but does not capture the electrical activity along axons for these fiber tracts. Here, a modification of the DTI method is presented to enable the mapping of active fibers. It is termed dynamic diffusion tensor imaging (dDTI) and is based on a hypothesized “anisotropy reduction due to axonal excitation” (“AREX”). The potential changes in water mobility accompanying the movement of ions during the propagation of action potentials along axonal tracts are taken into account. Specifically, the proposed model, termed “ionic DTI model”, was formulated as follows.•First, based on theoretical calculations, we calculated the molecular water flow accompanying the ionic flow perpendicular to the principal axis of fiber tracts produced by electrical conduction along excited myelinated and non-myelinated axons.•Based on the changes in molecular water flow we estimated the signal changes as well as the changes in fractional anisotropy of axonal tracts while performing a functional task.•The variation of fractional anisotropy in axonal tracts could allow mapping the active fiber tracts during a functional task. Although technological advances are necessary to enable the robust and routine measurement of this electrical activity-dependent movement of water molecules perpendicular to axons, the proposed model of dDTI defines the vectorial parameters that will need to be measured to bring this much needed technique to fruition. PMID:25431757

Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

PubMed Central

Wang, Xianlong; Wang, Chengfei; Zhao, Hui

2012-01-01

Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In order to differentiate the error due to the chemical shielding tensor calculation from that due to the inadequacy of the molecular geometry prediction, single-crystal X-ray diffraction determined structures were used to build the isolated molecule models for calculating the chemical shifts. The results were compared with those obtained using the calculated geometries at the B3LYP/6-31G(d) level. The isotropic chemical shielding constants computed at different levels have strong linear correlations even though the absolute values differ in tens of ppm. The root-mean-square difference between the experimental chemical shifts and the calculated values is approximately 5 ppm for the calculations based on the X-ray structures, but more than 10 ppm for the calculations based on the computed geometries. The result indicates that the popular theoretical models are adequate in calculating the chemical shifts while an accurate molecular geometry is more critical. PMID:23203134

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes† †Electronic supplementary information (ESI) available: Experimental 13C NMR chemical shifts, individual components of the 13C NMR shielding tensor, lists and graphics of NLMO contributions, and tables of NLMO properties. See DOI: 10.1039/c7sc02163a Click here for additional data file.

PubMed Central

Viesser, Renan V.

2017-01-01

Effects of electron-donating (R = NH2) and electron-withdrawing (R = NO2) groups on 13C NMR chemical shifts in R-substituted benzene are investigated by molecular orbital analyses. The 13C shift substituent effect in ortho, meta, and para position is determined by the σ bonding orbitals in the aryl ring. The π orbitals do not explain the substituent effects in the NMR spectrum as conventionally suggested in textbooks. The familiar electron donating and withdrawing effects on the π system by NH2 and NO2 substituents induce changes in the σ orbital framework, and the 13C chemical shifts follow the trends induced in the σ orbitals. There is an implicit dependence of the σ orbital NMR shift contributions on the π framework, via unoccupied π* orbitals, due to the fact that the nuclear shielding is a response property. PMID:28989684

Loop-corrected Virasoro symmetry of 4D quantum gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, T.; Kapec, D.; Raclariu, A.

Recently a boundary energy-momentum tensor T zz has been constructed from the soft graviton operator for any 4D quantum theory of gravity in asymptotically flat space. Up to an “anomaly” which is one-loop exact, T zz generates a Virasoro action on the 2D celestial sphere at null infinity. Here we show by explicit construction that the effects of the IR divergent part of the anomaly can be eliminated by a one-loop renormalization that shifts T zz .

Diffusion Tensor Imaging and Its Application to Traumatic Brain Injury: Basic Principles and Recent Advances

DTIC Science & Technology

2012-12-01

c) image, and unfolding arti- facts (d). (e), (f), (g). Susceptibility artifacts with geometric distortion before (e), (f) and after (g) correction...either using an electrostatic repul- sion scheme [45] or through various geometric polyhe- dral schemes [59]. 2.1.2.3. Signal-to-Noise (SNR) The...inhomogeneity (∆B), causes signal loss due to a shift of the maximal signal away from the theoretical echo time, leading to geometric distortion due to suscep

Loop-corrected Virasoro symmetry of 4D quantum gravity

DOE PAGES

He, T.; Kapec, D.; Raclariu, A.; ...

2017-08-16

Recently a boundary energy-momentum tensor T zz has been constructed from the soft graviton operator for any 4D quantum theory of gravity in asymptotically flat space. Up to an “anomaly” which is one-loop exact, T zz generates a Virasoro action on the 2D celestial sphere at null infinity. Here we show by explicit construction that the effects of the IR divergent part of the anomaly can be eliminated by a one-loop renormalization that shifts T zz .

Complexified boost invariance and holographic heavy ion collisions

DOE PAGES

Gubser, Steven S.; van der Schee, Wilke

2015-01-08

At strong coupling holographic studies have shown that heavy ion collisions do not obey normal boost invariance. Here we study a modified boost invariance through a complex shift in time, and show that this leads to surprisingly good agreement with numerical holographic computations. When including perturbations the agreement becomes even better, both in the hydrodynamic and the far-from-equilibrium regime. Finally, one of the main advantages is an analytic formulation of the stress-energy tensor of the longitudinal dynamics of holographic heavy ion collisions.

EPR spectra of Cu(2+) in KH(2)PO(4) single crystals.

PubMed

Biyik, Recep; Tapramaz, Recep

2008-01-01

Cu(2+) doped single crystals of KH(2)PO(4) were investigated using EPR technique at room temperature. The spectra of the complex contains large number of overlapping lines. Five sites are resolved and four of them are compatible with the tetragonal symmetry, and the fifth one belongs to an interstitial site. The results are discussed and compared with previous studies. Detailed investigation of the EPR spectra indicate that Cu(2+) substitute with K(+) ions. The principal values of the g and hyperfine tensors and the ground state wave function of Cu(2+) ions are obtained.

Finite element model for brittle fracture and fragmentation

DOE PAGES

Li, Wei; Delaney, Tristan J.; Jiao, Xiangmin; ...

2016-06-01

A new computational model for brittle fracture and fragmentation has been developed based on finite element analysis of non-linear elasticity equations. The proposed model propagates the cracks by splitting the mesh nodes alongside the most over-strained edges based on the principal direction of strain tensor. To prevent elements from overlapping and folding under large deformations, robust geometrical constraints using the method of Lagrange multipliers have been incorporated. In conclusion, the model has been applied to 2D simulations of the formation and propagation of cracks in brittle materials, and the fracture and fragmentation of stretched and compressed materials.

Finite element model for brittle fracture and fragmentation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Wei; Delaney, Tristan J.; Jiao, Xiangmin

A new computational model for brittle fracture and fragmentation has been developed based on finite element analysis of non-linear elasticity equations. The proposed model propagates the cracks by splitting the mesh nodes alongside the most over-strained edges based on the principal direction of strain tensor. To prevent elements from overlapping and folding under large deformations, robust geometrical constraints using the method of Lagrange multipliers have been incorporated. In conclusion, the model has been applied to 2D simulations of the formation and propagation of cracks in brittle materials, and the fracture and fragmentation of stretched and compressed materials.

Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields

NASA Astrophysics Data System (ADS)

Sen, Sangita; Tellgren, Erik I.

2018-05-01

External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a general Hartree-Fock method, without any spin constraints, for non-perturbative calculations with finite non-uniform fields. London atomic orbitals are used to ensure faster basis convergence as well as invariance under constant gauge shifts of the magnetic vector potential. The implementation has been applied to investigate the joint orbital and spin response to a field gradient—quantified through the anapole moments—of a set of small molecules. The relative contributions of orbital and spin-Zeeman interaction terms have been studied both theoretically and computationally. Spin effects are stronger and show a general paramagnetic behavior for closed shell molecules while orbital effects can have either direction. Basis set convergence and size effects of anapole susceptibility tensors have been reported. The relation of the mixed anapole susceptibility tensor to chirality is also demonstrated.

1H line width dependence on MAS speed in solid state NMR - Comparison of experiment and simulation

NASA Astrophysics Data System (ADS)

Sternberg, Ulrich; Witter, Raiker; Kuprov, Ilya; Lamley, Jonathan M.; Oss, Andres; Lewandowski, Józef R.; Samoson, Ago

2018-06-01

Recent developments in magic angle spinning (MAS) technology permit spinning frequencies of ≥100 kHz. We examine the effect of such fast MAS rates upon nuclear magnetic resonance proton line widths in the multi-spin system of β-Asp-Ala crystal. We perform powder pattern simulations employing Fokker-Plank approach with periodic boundary conditions and 1H-chemical shift tensors calculated using the bond polarization theory. The theoretical predictions mirror well the experimental results. Both approaches demonstrate that homogeneous broadening has a linear-quadratic dependency on the inverse of the MAS spinning frequency and that, at the faster end of the spinning frequencies, the residual spectral line broadening becomes dominated by chemical shift distributions and susceptibility effects even for crystalline systems.

Frequency shift, damping, and tunneling current coupling with quartz tuning forks in noncontact atomic force microscopy

NASA Astrophysics Data System (ADS)

Nony, Laurent; Bocquet, Franck; Para, Franck; Loppacher, Christian

2016-09-01

A combined experimental and theoretical approach to the coupling between frequency-shift (Δ f ) , damping, and tunneling current (It) in combined noncontact atomic force microscopy/scanning tunneling microscopy using quartz tuning forks (QTF)-based probes is reported. When brought into oscillating tunneling conditions, the tip located at the QTF prong's end radiates an electromagnetic field which couples to the QTF prong motion via its piezoelectric tensor and loads its electrodes by induction. Our approach explains how those It-related effects ultimately modify the Δ f and the damping measurements. This paradigm to the origin of the coupling between It and the nc-AFM regular signals relies on both the intrinsic piezoelectric nature of the quartz constituting the QTF and its electrodes design.

Lattice QCD calculations of nucleon transverse momentum-dependent parton distributions using clover and domain wall fermions

DOE PAGES

Yoon, Boram; Bhattacharya, Tanmoy; Gupta, Rajan; ...

2015-01-01

Here, we present a lattice QCD calculation of transverse momentum dependent parton distribution functions (TMDs) of protons using staple-shaped Wilson lines. For time-reversal odd observables, we calculate the generalized Sivers and Boer-Mulders transverse momentum shifts in SIDIS and DY cases, and for T-even observables we calculate the transversity related to the tensor charge and the generalized worm-gear shift. The calculation is done on two different n f = 2+1 ensembles: domain-wall fermion (DWF) with lattice spacing 0:084fm and pion mass of 297 MeV, and clover fermion with lattice spacing 0:114 fm and pion mass of 317 MeV. The results frommore » those two different discretizations are consistent with each other.« less

Elementary School Teacher and Principal Perceptions of the Principal's Leadership Role in Professional Learning Communities

ERIC Educational Resources Information Center

Hillery, Patricia L.

2013-01-01

As school districts' professional development trends shift to meet annual budget requirements, it is worthy to explore the benefits of professional learning communities as they are a potential means for job-embedded professional development. As an advocate for professional learning, Hirsh (2009) stated that every teacher should engage in…

Lectures on gravitation

NASA Astrophysics Data System (ADS)

Das, Ashok

1. Basics of geometry and relativity. 1.1. Two dimensional geometry. 1.2. Inertial and gravitational masses. 1.3. Relativity -- 2. Relativistic dynamics. 2.1. Relativistic point particle. 2.2. Current and charge densities. 2.3. Maxwell's equations in the presence of sources. 2.4. Motion of a charged particle in EM field. 2.5. Energy-momentum tensor. 2.6. Angular momentum -- 3. Principle of general covariance. 3.1. Principle of equivalence. 3.2. Principle of general covariance. 3.3. Tensor densities -- 4. Affine connection and covariant derivative. 4.1. Parallel transport of a vector. 4.2. Christoffel symbol. 4.3. Covariant derivative of contravariant tensors. 4.4. Metric compatibility. 4.5. Covariant derivative of covariant and mixed tensors. 4.6. Electromagnetic analogy. 4.7. Gradient, divergence and curl -- 5. Geodesic equation. 5.1. Covariant differentiation along a curve. 5.2. Curvature from derivatives. 5.3. Parallel transport along a closed curve. 5.4. Geodesic equation. 5.5. Derivation of geodesic equation from a Lagrangian -- 6. Applications of the geodesic equation. 6.1. Geodesic as representing gravitational effect. 6.2. Rotating coordinate system and the Coriolis force. 6.3. Gravitational red shift. 6.4. Twin paradox and general covariance. 6.5. Other equations in the presence of gravitation -- 7. Curvature tensor and Einstein's equation. 7.1. Curvilinear coordinates versus gravitational field. 7.2. Definition of an inertial coordinate frame. 7.3. Geodesic deviation. 7.4. Properties of the curvature tensor. 7.5. Einstein's equation. 7.6. Cosmological constant. 7.7. Initial value problem. 7.8. Einstein's equation from an action -- 8. Schwarzschild solution. 8.1. Line element. 8.2. Connection. 8.3. Solution of the Einstein equation. 8.4. Properties of the Schwarzschild solution. 8.5. Isotropic coordinates -- 9. Tests of general relativity. 9.1. Radar echo experiment. 9.2. Motion of a particle in a Schwarzschild background. 9.3. Motion of light rays in a Schwarzschild background. 9.4. Perihelion advance of Mercury -- 10. Black holes. 10.1. Singularities of the metric. 10.2. Singularities of the Schwarzschild metric. 10.3. Black holes -- 11. Cosmological models and the big bang theory. 11.1. Homogeneity and isotropy. 11.2. Different models of the universe. 11.3. Hubble's law. 11.4. Evolution equation. 11.5. Big bang theory and blackbody radiation.

A novel registration-based methodology for prediction of trabecular bone fabric from clinical QCT: A comprehensive analysis

PubMed Central

Reyes, Mauricio; Zysset, Philippe

2017-01-01

Osteoporosis leads to hip fractures in aging populations and is diagnosed by modern medical imaging techniques such as quantitative computed tomography (QCT). Hip fracture sites involve trabecular bone, whose strength is determined by volume fraction and orientation, known as fabric. However, bone fabric cannot be reliably assessed in clinical QCT images of proximal femur. Accordingly, we propose a novel registration-based estimation of bone fabric designed to preserve tensor properties of bone fabric and to map bone fabric by a global and local decomposition of the gradient of a non-rigid image registration transformation. Furthermore, no comprehensive analysis on the critical components of this methodology has been previously conducted. Hence, the aim of this work was to identify the best registration-based strategy to assign bone fabric to the QCT image of a patient’s proximal femur. The normalized correlation coefficient and curvature-based regularization were used for image-based registration and the Frobenius norm of the stretch tensor of the local gradient was selected to quantify the distance among the proximal femora in the population. Based on this distance, closest, farthest and mean femora with a distinction of sex were chosen as alternative atlases to evaluate their influence on bone fabric prediction. Second, we analyzed different tensor mapping schemes for bone fabric prediction: identity, rotation-only, rotation and stretch tensor. Third, we investigated the use of a population average fabric atlas. A leave one out (LOO) evaluation study was performed with a dual QCT and HR-pQCT database of 36 pairs of human femora. The quality of the fabric prediction was assessed with three metrics, the tensor norm (TN) error, the degree of anisotropy (DA) error and the angular deviation of the principal tensor direction (PTD). The closest femur atlas (CTP) with a full rotation (CR) for fabric mapping delivered the best results with a TN error of 7.3 ± 0.9%, a DA error of 6.6 ± 1.3% and a PTD error of 25 ± 2°. The closest to the population mean femur atlas (MTP) using the same mapping scheme yielded only slightly higher errors than CTP for substantially less computing efforts. The population average fabric atlas yielded substantially higher errors than the MTP with the CR mapping scheme. Accounting for sex did not bring any significant improvements. The identified fabric mapping methodology will be exploited in patient-specific QCT-based finite element analysis of the proximal femur to improve the prediction of hip fracture risk. PMID:29176881

Moment tensor solutions for the Iberian-Maghreb region during the IberArray deployment (2009-2013)

NASA Astrophysics Data System (ADS)

Martín, R.; Stich, D.; Morales, J.; Mancilla, F.

2015-11-01

We perform regional moment tensor inversion for 84 earthquakes that occurred in the Iberian-Maghreb region during the second and third leg of IberArray deployment (2009-2013). During this period around 300 seismic broadband stations were operating in the area, reducing the interstation spacing to ~ 50 km over extended areas. We use the established processing sequence of the IAG moment tensor catalogue, increasing to 309 solutions with this update. New moment tensor solutions present magnitudes ranging from Mw 3.2 to 6.3 and source depths from 2 to 620 km. Most solutions correspond to Northern Algeria, where a compressive deformation pattern is consolidated. The Betic-Rif sector shows a progression of faulting styles from mainly shear faulting in the east via predominantly extension in the central sector to reverse and strike-slip faulting in the west. At the SW Iberia margin, the predominance of strike-slip and reverse faulting agrees with the expected transpressive character of the Eurasian-Nubia plate boundary. New strike-slip and oblique reverse solutions in the Trans-Alboran Shear Zone reflect its left-lateral regime. The most significant improvement corresponds to the Atlas Mountains and the surroundings of the Gibraltar Arc with scarce previous solutions. Reverse and strike-slip faulting solutions in the Atlas System display the accommodation of plate convergence by shortening in the belt. At the Gibraltar Arc, several new solutions were obtained at lower crustal and subcrustal depths. These mechanisms show substantial heterogeneity, covering the full range of faulting styles with highly variable orientations of principal stress axes, including opposite strike slip faulting solutions at short distance. The observations are not straightforward to explain by a simple geodynamic scenario and suggest the interplay of different processes, among them plate convergence in old oceanic lithospheric with large brittle thickness at the SW Iberia margin, as well as delamination of thickened continental lithosphere beneath the Betic-Rif arc.

Isolating the anisotropy of the characteristic remanence-carrying hematite grains: a first multispecimen approach

NASA Astrophysics Data System (ADS)

Bilardello, Dario

2015-08-01

Separating the contribution of different hematite coercivity grains to the magnetic fabric is a standing problem in rock magnetism because of the common occurrence of thermochemical alterations when measuring the anisotropy of thermal remanence. A technique that eliminates this bias is presented, which is useful when there is a need to separate the fabric of detrital from pigmentary hematite, for example. The method is based on stepwise thermal demagnetization of saturation isothermal remanent magnetizations (IRMs) applied orthogonally on three sister specimens, allowing calculation of the anisotropy tensor from the three components of each demagnetized IRM vector, avoiding the necessity of having to apply IRMs to thermochemically altered specimens. Vector subtraction allows determining the anisotropy tensor for specific unblocking-temperature ranges. The anisotropies of the pigmentary, specular and total hematite of the Mauch Chunk Formation red beds of Pennsylvania have been measured from an oriented block sample and results are compared to previous anisotropy measurements performed using the high-field anisotropy of isothermal remanence technique (hf-AIR), which measures total undifferentiated hematite. Experiments were conducted using non-saturating 1 T and fully saturating 5.5 T fields: both experimental sets seem capable of measuring the orientation of the specularite anisotropy principal axes, but 5.5 T are needed to capture the orientation of the higher coercivity pigmentary grains. The magnitudes of the principal axes, instead, are only faithfully measured using 5.5 T fields and yield somewhat higher anisotropies than those measured by hf-AIR. The fundamental requirement for this technique is homogeneous material among the three sister specimens, which is a significant limitation; homogeneity tests allow assessment of applicability of the method and reliability of the results.

Principal Succession and the Micropolitics of Educators in Schools: Some Incidental Results from a Larger Study

ERIC Educational Resources Information Center

Meyer, Matthew J.; Macmillan, Robert B.

2011-01-01

Principal turnover has the potential to impact seriously school morale and values as teachers attempt to adjust to new administrators and their possible shifts in focus. In an era of mandated school improvement, teachers in schools with new administrators have to deal not only with changes in district, state and/or provincial policies, but also…

When "Becoming a 50% School" is Success Enough: A Principal-Agent Analysis of Subject Leaders' Target Setting

ERIC Educational Resources Information Center

Davies, Peter; Coates, Gwen; Hammersley-Fletcher, Linda; Mangan, Jean

2005-01-01

Using the perspective of principal-agent theory, we suggest that the target setting process imposed by the government has shifted teachers' focus away from their personal educational priorities. Our evidence suggests that schools with a higher proportion of students with high academic achievement differ in their practice of target setting from…

Principal component analysis on a torus: Theory and application to protein dynamics.

PubMed

Sittel, Florian; Filk, Thomas; Stock, Gerhard

2017-12-28

A dimensionality reduction method for high-dimensional circular data is developed, which is based on a principal component analysis (PCA) of data points on a torus. Adopting a geometrical view of PCA, various distance measures on a torus are introduced and the associated problem of projecting data onto the principal subspaces is discussed. The main idea is that the (periodicity-induced) projection error can be minimized by transforming the data such that the maximal gap of the sampling is shifted to the periodic boundary. In a second step, the covariance matrix and its eigendecomposition can be computed in a standard manner. Adopting molecular dynamics simulations of two well-established biomolecular systems (Aib 9 and villin headpiece), the potential of the method to analyze the dynamics of backbone dihedral angles is demonstrated. The new approach allows for a robust and well-defined construction of metastable states and provides low-dimensional reaction coordinates that accurately describe the free energy landscape. Moreover, it offers a direct interpretation of covariances and principal components in terms of the angular variables. Apart from its application to PCA, the method of maximal gap shifting is general and can be applied to any other dimensionality reduction method for circular data.

Principal component analysis on a torus: Theory and application to protein dynamics

NASA Astrophysics Data System (ADS)

Sittel, Florian; Filk, Thomas; Stock, Gerhard

2017-12-01

A dimensionality reduction method for high-dimensional circular data is developed, which is based on a principal component analysis (PCA) of data points on a torus. Adopting a geometrical view of PCA, various distance measures on a torus are introduced and the associated problem of projecting data onto the principal subspaces is discussed. The main idea is that the (periodicity-induced) projection error can be minimized by transforming the data such that the maximal gap of the sampling is shifted to the periodic boundary. In a second step, the covariance matrix and its eigendecomposition can be computed in a standard manner. Adopting molecular dynamics simulations of two well-established biomolecular systems (Aib9 and villin headpiece), the potential of the method to analyze the dynamics of backbone dihedral angles is demonstrated. The new approach allows for a robust and well-defined construction of metastable states and provides low-dimensional reaction coordinates that accurately describe the free energy landscape. Moreover, it offers a direct interpretation of covariances and principal components in terms of the angular variables. Apart from its application to PCA, the method of maximal gap shifting is general and can be applied to any other dimensionality reduction method for circular data.

Single crystal X- and Q-band EPR spectroscopy of a binuclear Mn(2)(III,IV) complex relevant to the oxygen-evolving complex of photosystem II.

PubMed

Yano, Junko; Sauer, Kenneth; Girerd, Jean-Jacques; Yachandra, Vittal K

2004-06-23

The anisotropic g and hyperfine tensors of the Mn di-micro-oxo complex, [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN, were derived by single-crystal EPR measurements at X- and Q-band frequencies. This is the first simulation of EPR parameters from single-crystal EPR spectra for multinuclear Mn complexes, which are of importance in several metalloenzymes; one of them is the oxygen-evolving complex in photosystem II (PS II). Single-crystal [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN EPR spectra showed distinct resolved (55)Mn hyperfine lines in all crystal orientations, unlike single-crystal EPR spectra of other Mn(2)(III,IV) di-micro-oxo bridged complexes. We measured the EPR spectra in the crystal ab- and bc-planes, and from these spectra we obtained the EPR spectra of the complex along the unique a-, b-, and c-axes of the crystal. The crystal orientation was determined by X-ray diffraction and single-crystal EXAFS (Extended X-ray Absorption Fine Structure) measurements. In this complex, the three crystallographic axes, a, b, and c, are parallel or nearly parallel to the principal molecular axes of Mn(2)(III,IV)O(2)(phen)(4) as shown in the crystallographic data by Stebler et al. (Inorg. Chem. 1986, 25, 4743). This direct relation together with the resolved hyperfine lines significantly simplified the simulation of single-crystal spectra in the three principal directions due to the reduction of free parameters and, thus, allowed us to define the magnetic g and A tensors of the molecule with a high degree of reliability. These parameters were subsequently used to generate the solution EPR spectra at both X- and Q-bands with excellent agreement. The anisotropic g and hyperfine tensors determined by the simulation of the X- and Q-band single-crystal and solution EPR spectra are as follows: g(x) = 1.9887, g(y) = 1.9957, g(z) = 1.9775, and hyperfine coupling constants are A(III)(x) = |171| G, A(III)(y) = |176| G, A(III)(z) = |129| G, A(IV)(x) = |77| G, A(IV)(y) = |74| G, A(IV)(z) = |80| G.

Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartman, Joshua D.; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu; Monaco, Stephen

2015-09-14

We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readilymore » in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.« less

Handling the influence of chemical shift in amplitude-modulated heteronuclear dipolar recoupling solid-state NMR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Basse, Kristoffer; Shankar, Ravi; Bjerring, Morten

We present a theoretical analysis of the influence of chemical shifts on amplitude-modulated heteronuclear dipolar recoupling experiments in solid-state NMR spectroscopy. The method is demonstrated using the Rotor Echo Short Pulse IRrAdiaTION mediated Cross-Polarization ({sup RESPIRATION}CP) experiment as an example. By going into the pulse sequence rf interaction frame and employing a quintuple-mode operator-based Floquet approach, we describe how chemical shift offset and anisotropic chemical shift affect the efficiency of heteronuclear polarization transfer. In this description, it becomes transparent that the main attribute leading to non-ideal performance is a fictitious field along the rf field axis, which is generated frommore » second-order cross terms arising mainly between chemical shift tensors and themselves. This insight is useful for the development of improved recoupling experiments. We discuss the validity of this approach and present quaternion calculations to determine the effective resonance conditions in a combined rf field and chemical shift offset interaction frame transformation. Based on this, we derive a broad-banded version of the {sup RESPIRATION}CP experiment. The new sequence is experimentally verified using SNNFGAILSS amyloid fibrils where simultaneous {sup 15}N → {sup 13}CO and {sup 15}N → {sup 13}C{sub α} coherence transfer is demonstrated on high-field NMR instrumentation, requiring great offset stability.« less

An assessment of first-order stochastic dispersion theories in porous media

NASA Astrophysics Data System (ADS)

Chin, David A.

1997-12-01

Random realizations of three-dimensional exponentially correlated hydraulic conductivity fields are used in a finite-difference numerical flow model to calculate the mean and covariance of the corresponding Lagrangian-velocity fields. The dispersivity of the porous medium is then determined from the Lagrangian-velocity statistics using the Taylor definition. This estimation procedure is exact, except for numerical errors, and the results are used to assess the accuracy of various first-order dispersion theories in both isotropic and anisotropic porous media. The results show that the Dagan theory is by far the most robust in both isotropic and anisotropic media, producing accurate values of the principal dispersivity components for σy as high as 1.0, In the case of anisotropic media where the flow is at an angle to the principal axis of hydraulic conductivity, it is shown that the dispersivity tensor is rotated away from the flow direction in the non-Fickian phase, but eventually coincides with the flow direction in the Fickian phase.

The Absolute Spectrum Polarimeter (ASP)

NASA Technical Reports Server (NTRS)

Kogut, A. J.

2010-01-01

The Absolute Spectrum Polarimeter (ASP) is an Explorer-class mission to map the absolute intensity and linear polarization of the cosmic microwave background and diffuse astrophysical foregrounds over the full sky from 30 GHz to 5 THz. The principal science goal is the detection and characterization of linear polarization from an inflationary epoch in the early universe, with tensor-to-scalar ratio r much greater than 1O(raised to the power of { -3}) and Compton distortion y < 10 (raised to the power of{-6}). We describe the ASP instrument and mission architecture needed to detect the signature of an inflationary epoch in the early universe using only 4 semiconductor bolometers.

Electron in higher-dimensional weakly charged rotating black hole spacetimes

NASA Astrophysics Data System (ADS)

Cariglia, Marco; Frolov, Valeri P.; Krtouš, Pavel; Kubizňák, David

2013-03-01

We demonstrate separability of the Dirac equation in weakly charged rotating black hole spacetimes in all dimensions. The electromagnetic field of the black hole is described by a test field approximation, with the vector potential proportional to the primary Killing vector field. It is shown that the demonstrated separability can be intrinsically characterized by the existence of a complete set of mutually commuting first-order symmetry operators generated from the principal Killing-Yano tensor. The presented results generalize the results on integrability of charged particle motion and separability of charged scalar field studied in V. P. Frolov and P. Krtous [Phys. Rev. D 83, 024016 (2011)].

Dynamical polarizability of atoms in arbitrary light fields: general theory and application to cesium

NASA Astrophysics Data System (ADS)

Le Kien, Fam; Schneeweiss, Philipp; Rauschenbeutel, Arno

2013-05-01

We present a systematic derivation of the dynamical polarizability and the ac Stark shift of the ground and excited states of atoms interacting with a far-off-resonance light field of arbitrary polarization. We calculate the scalar, vector, and tensor polarizabilities of atomic cesium using resonance wavelengths and reduced matrix elements for a large number of transitions. We analyze the properties of the fictitious magnetic field produced by the vector polarizability in conjunction with the ellipticity of the polarization of the light field.

On the dispersion characteristics of extraordinary mode in a relativistic fully degenerate electron plasma

NASA Astrophysics Data System (ADS)

Noureen, S.; Abbas, G.; Sarfraz, M.

2018-01-01

The study of relativistic degenerate plasmas is important in many astrophysical and laboratory environments. Using linearized relativistic Vlasov-Maxwell equations, a generalized expression for the plasma conductivity tensor is derived. Employing Fermi-Dirac distribution at zero temperature, the dispersion relation of the extraordinary mode in a relativistic degenerate electron plasma is investigated. The propagation characteristics are examined in different relativistic density ranges. The shifting of cutoff points due to relativistic effects is observed analytically and graphically. Non-relativistic and ultra-relativistic limiting cases are also presented.

Further conventions for NMR shielding and chemical shifts IUPAC recommendations 2008.

PubMed

Harris, Robin K; Becker, Edwin D; Cabral De Menezes, Sonia M; Granger, Pierre; Hoffman, Roy E; Zilm, Kurt W

2008-03-01

IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the (1)H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3-(trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating (13)C NMR chemical shifts in solids to the scales used for high-resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice.

Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008).

PubMed

Harris, Robin K; Becker, Edwin D; De Menezes, Sonia M Cabral; Granger, Pierre; Hoffman, Roy E; Zilm, Kurt W

2008-06-01

IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the (1)H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3-(trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating (13)C NMR chemical shifts in solids to the scales used for high-resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice. Copyright (c) 2008 John Wiley & Sons, Ltd

Effects of protein-pheromone complexation on correlated chemical shift modulations.

PubMed

Perazzolo, Chiara; Wist, Julien; Loth, Karine; Poggi, Luisa; Homans, Steve; Bodenhausen, Geoffrey

2005-12-01

Major urinary protein (MUP) is a pheromone-carrying protein of the lipocalin family. Previous studies by isothermal titration calorimetry (ITC) show that the affinity of MUP for the pheromone 2-methoxy-3-isobutylpyrazine (IBMP) is mainly driven by enthalpy, with a small unfavourable entropic contribution. Entropic terms can be attributed in part to changes in internal motions of the protein upon binding. Slow internal motions can lead to correlated or anti-correlated modulations of the isotropic chemical shifts of carbonyl C' and amide N nuclei. Correlated chemical shift modulations (CSM/CSM) in MUP have been determined by measuring differences of the transverse relaxation rates of zero- and double-quantum coherences ZQC{C'N} and DQC{C'N}, and by accounting for the effects of correlated fluctuations of dipole-dipole couplings (DD/DD) and chemical shift anisotropies (CSA/CSA). The latter can be predicted from tensor parameters of C' and N nuclei that have been determined in earlier work. The effects of complexation on slow time-scale protein dynamics can be determined by comparing the temperature dependence of the relaxation rates of APO-MUP (i.e., without ligand) and HOLO-MUP (i.e., with IBMP as a ligand).

Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aquino, Fredy W.; Govind, Niranjan; Autschbach, Jochen

2011-10-01

Density functional theory (DFT) calculations of NMR chemical shifts and molecular g-tensors with Gaussian-type orbitals are implemented via second-order energy derivatives within the scalar relativistic zeroth order regular approximation (ZORA) framework. Nonhybrid functionals, standard (global) hybrids, and range-separated (Coulomb-attenuated, long-range corrected) hybrid functionals are tested. Origin invariance of the results is ensured by use of gauge-including atomic orbital (GIAO) basis functions. The new implementation in the NWChem quantum chemistry package is verified by calculations of nuclear shielding constants for the heavy atoms in HX (X=F, Cl, Br, I, At) and H2X (X = O, S, Se, Te, Po), and Temore » chemical shifts in a number of tellurium compounds. The basis set and functional dependence of g-shifts is investigated for 14 radicals with light and heavy atoms. The problem of accurately predicting F NMR shielding in UF6-nCln, n = 1 to 6, is revisited. The results are sensitive to approximations in the density functionals, indicating a delicate balance of DFT self-interaction vs. correlation. For the uranium halides, the results with the range-separated functionals are mixed.« less

Implementing and Sustaining School Improvement. Principal's Research Review: Supporting the Principal's Data-Informed Decisions. Vol. 6, No. 2

ERIC Educational Resources Information Center

Protheroe, Nancy

2011-01-01

School improvement can be a complex, messy business. At its most basic, school improvement is change--change that might require people to abandon long-held beliefs and practices, shift roles, and learn new skills. Kilgore and Reynolds (2011) suggested that successful change requires that people change their perceptions as well as their actions.…

Sample-based synthesis of two-scale structures with anisotropy

DOE PAGES

Liu, Xingchen; Shapiro, Vadim

2017-05-19

A vast majority of natural or synthetic materials are characterized by their anisotropic properties, such as stiffness. Such anisotropy is effected by the spatial distribution of the fine-scale structure and/or anisotropy of the constituent phases at a finer scale. In design, proper control of the anisotropy may greatly enhance the efficiency and performance of synthesized structures. In this paper, we propose a sample-based two-scale structure synthesis approach that explicitly controls anisotropic effective material properties of the structure on the coarse scale by orienting sampled material neighborhoods at the fine scale. We first characterize the non-uniform orientations distribution of the samplemore » structure by showing that the principal axes of an orthotropic material may be determined by the eigenvalue decomposition of its effective stiffness tensor. Such effective stiffness tensors can be efficiently estimated based on the two-point correlation functions of the fine-scale structures. Then we synthesize the two-scale structure by rotating fine-scale structures from the sample to follow a given target orientation field. Finally, the effectiveness of the proposed approach is demonstrated through examples in both 2D and 3D.« less

Sample-based synthesis of two-scale structures with anisotropy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xingchen; Shapiro, Vadim

A vast majority of natural or synthetic materials are characterized by their anisotropic properties, such as stiffness. Such anisotropy is effected by the spatial distribution of the fine-scale structure and/or anisotropy of the constituent phases at a finer scale. In design, proper control of the anisotropy may greatly enhance the efficiency and performance of synthesized structures. In this paper, we propose a sample-based two-scale structure synthesis approach that explicitly controls anisotropic effective material properties of the structure on the coarse scale by orienting sampled material neighborhoods at the fine scale. We first characterize the non-uniform orientations distribution of the samplemore » structure by showing that the principal axes of an orthotropic material may be determined by the eigenvalue decomposition of its effective stiffness tensor. Such effective stiffness tensors can be efficiently estimated based on the two-point correlation functions of the fine-scale structures. Then we synthesize the two-scale structure by rotating fine-scale structures from the sample to follow a given target orientation field. Finally, the effectiveness of the proposed approach is demonstrated through examples in both 2D and 3D.« less

An improved algorithm of fiber tractography demonstrates postischemic cerebral reorganization

NASA Astrophysics Data System (ADS)

Liu, Xiao-dong; Lu, Jie; Yao, Li; Li, Kun-cheng; Zhao, Xiao-jie

2008-03-01

In vivo white matter tractography by diffusion tensor imaging (DTI) accurately represents the organizational architecture of white matter in the vicinity of brain lesions and especially ischemic brain. In this study, we suggested an improved fiber tracking algorithm based on TEND, called TENDAS, for tensor deflection with adaptive stepping, which had been introduced a stepping framework for interpreting the algorithm behavior as a function of the tensor shape (linear-shaped or not) and tract history. The propagation direction at each step was given by the deflection vector. TENDAS tractography was used to examine a 17-year-old recovery patient with congenital right hemisphere artery stenosis combining with fMRI. Meaningless picture location was used as spatial working memory task in this study. We detected the shifted functional localization to the contralateral homotypic cortex and more prominent and extensive left-sided parietal and medial frontal cortical activations which were used directly as seed mask for tractography for the reconstruction of individual spatial parietal pathways. Comparing with the TEND algorithms, TENDAS shows smoother and less sharp bending characterization of white matter architecture of the parietal cortex. The results of this preliminary study were twofold. First, TENDAS may provide more adaptability and accuracy in reconstructing certain anatomical features, whereas it is very difficult to verify tractography maps of white matter connectivity in the living human brain. Second, our study indicates that combination of TENDAS and fMRI provide a unique image of functional cortical reorganization and structural modifications of postischemic spatial working memory.

Charged Galileon black holes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babichev, Eugeny; Charmousis, Christos; Hassaine, Mokhtar, E-mail: eugeny.babichev@th.u-psud.fr, E-mail: christos.charmousis@th.u-psud.fr, E-mail: hassaine@inst-mat.utalca.cl

We consider an Abelian gauge field coupled to a particular truncation of Horndeski theory. The Galileon field has translation symmetry and couples non minimally both to the metric and the gauge field. When the gauge-scalar coupling is zero the gauge field reduces to a standard Maxwell field. By taking into account the symmetries of the action, we construct charged black hole solutions. Allowing the scalar field to softly break symmetries of spacetime we construct black holes where the scalar field is regular on the black hole event horizon. Some of these solutions can be interpreted as the equivalent of Reissner-Nordstrommore » black holes of scalar tensor theories with a non trivial scalar field. A self tuning black hole solution found previously is extended to the presence of dyonic charge without affecting whatsoever the self tuning of a large positive cosmological constant. Finally, for a general shift invariant scalar tensor theory we demonstrate that the scalar field Ansatz and method we employ are mathematically compatible with the field equations. This opens up the possibility for novel searches of hairy black holes in a far more general setting of Horndeski theory.« less

The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study.

PubMed

Tabrizi, Shadan Ghassemi; Pelmenschikov, Vladimir; Noodleman, Louis; Kaupp, Martin

2016-01-12

An unprecedented [4Fe-3S] cluster proximal to the regular [NiFe] active site has recently been found to be responsible for the ability of membrane-bound hydrogenases (MBHs) to oxidize dihydrogen in the presence of ambient levels of oxygen. Starting from proximal cluster models of a recent DFT study on the redox-dependent structural transformation of the [4Fe-3S] cluster, (57)Fe Mössbauer parameters (electric field gradients, isomer shifts, and nuclear hyperfine couplings) were calculated using DFT. Our results revise the previously reported correspondence of Mössbauer signals and iron centers in the [4Fe-3S](3+) reduced-state proximal cluster. Similar conflicting assignments are also resolved for the [4Fe-3S](5+) superoxidized state with particular regard to spin-coupling in the broken-symmetry DFT calculations. Calculated (57)Fe hyperfine coupling (HFC) tensors expose discrepancies in the experimental set of HFC tensors and substantiate the need for additional experimental work on the magnetic properties of the MBH proximal cluster in its reduced and superoxidized redox states.

Impact of Next-to-Leading Order Contributions to Cosmic Microwave Background Lensing.

PubMed

Marozzi, Giovanni; Fanizza, Giuseppe; Di Dio, Enea; Durrer, Ruth

2017-05-26

In this Letter we study the impact on cosmological parameter estimation, from present and future surveys, due to lensing corrections on cosmic microwave background temperature and polarization anisotropies beyond leading order. In particular, we show how post-Born corrections, large-scale structure effects, and the correction due to the change in the polarization direction between the emission at the source and the detection at the observer are non-negligible in the determination of the polarization spectra. They have to be taken into account for an accurate estimation of cosmological parameters sensitive to or even based on these spectra. We study in detail the impact of higher order lensing on the determination of the tensor-to-scalar ratio r and on the estimation of the effective number of relativistic species N_{eff}. We find that neglecting higher order lensing terms can lead to misinterpreting these corrections as a primordial tensor-to-scalar ratio of about O(10^{-3}). Furthermore, it leads to a shift of the parameter N_{eff} by nearly 2σ considering the level of accuracy aimed by future S4 surveys.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Fiber orientation measurements by diffusion tensor imaging improve hydrogen-1 magnetic resonance spectroscopy of intramyocellular lipids in human leg muscles.

PubMed

Valaparla, Sunil K; Gao, Feng; Daniele, Giuseppe; Abdul-Ghani, Muhammad; Clarke, Geoffrey D

2015-04-01

Twelve healthy subjects underwent hydrogen-1 magnetic resonance spectroscopy ([Formula: see text]) acquisition ([Formula: see text]), diffusion tensor imaging (DTI) with a [Formula: see text]-value of [Formula: see text], and fat-water magnetic resonance imaging (MRI) using the Dixon method. Subject-specific muscle fiber orientation, derived from DTI, was used to estimate the lipid proton spectral chemical shift. Pennation angles were measured as 23.78 deg in vastus lateralis (VL), 17.06 deg in soleus (SO), and 8.49 deg in tibialis anterior (TA) resulting in a chemical shift between extramyocellular lipids (EMCL) and intramyocellular lipids (IMCL) of 0.15, 0.17, and 0.19 ppm, respectively. IMCL concentrations were [Formula: see text], [Formula: see text], and [Formula: see text] in SO, VL, and TA, respectively. Significant differences were observed in IMCL and EMCL pairwise comparisons in SO, VL, and TA ([Formula: see text]). Strong correlations were observed between total fat fractions from [Formula: see text] and Dixon MRI for VL ([Formula: see text]), SO ([Formula: see text]), and TA ([Formula: see text]). Bland-Altman analysis between fat fractions (FFMRS and FFMRI) showed good agreement with small limits of agreement (LoA): [Formula: see text] (LoA: [Formula: see text] to 0.69%) in VL, [Formula: see text] (LoA: [Formula: see text] to 1.33%) in SO, and [Formula: see text] (LoA: [Formula: see text] to 0.47%) in TA. The results of this study demonstrate the variation in muscle fiber orientation and lipid concentrations in these three skeletal muscle types.

Integrability conditions for Killing-Yano tensors and conformal Killing-Yano tensors

NASA Astrophysics Data System (ADS)

Batista, Carlos

2015-01-01

The integrability conditions for the existence of a conformal Killing-Yano tensor of arbitrary order are worked out in all dimensions and expressed in terms of the Weyl tensor. As a consequence, the integrability conditions for the existence of a Killing-Yano tensor are also obtained. By means of such conditions, it is shown that in certain Einstein spaces one can use a conformal Killing-Yano tensor of order p to generate a Killing-Yano tensor of order (p -1 ) . Finally, it is proved that in maximally symmetric spaces the covariant derivative of a Killing-Yano tensor is a closed conformal Killing-Yano tensor and that every conformal Killing-Yano tensor is uniquely decomposed as the sum of a Killing-Yano tensor and a closed conformal Killing-Yano tensor.

Excited states of 4He

NASA Astrophysics Data System (ADS)

Aoyama, Shigeyoshi

2013-04-01

The study of the 4He nucleus is important because it is the most basic sub-unit (cluster) in nuclei. We have investigated the structures and the reaction mechanisms in 4He by using the correlated Gaussian basis function with the global vector representation. In order to treat the boundary condition for the ab-initio calculation of the four nucleons, we employ the Microscopic R-matrix Method (MRM) and the Complex Scaling Method (CSM) . Elastic-scattering phase shifts for four-nucleon systems are studied in an ab-initio type cluster model with MRM in order to clarify the role of the tensor force and to investigate cluster distortions in low energy d+d and t+p scattering. For 1S0, the calculated phase shifts show that the t+p and h+n channels are strongly coupled to the d+d channel for the case of the realistic interaction.

Chiral magnetic effect of light

NASA Astrophysics Data System (ADS)

Hayata, Tomoya

2018-05-01

We study a photonic analog of the chiral magnetic (vortical) effect. We discuss that the vector component of magnetoelectric tensors plays a role of "vector potential," and its rotation is understood as "magnetic field" of a light. Using the geometrical optics approximation, we show that "magnetic fields" cause an anomalous shift of a wave packet of a light through an interplay with the Berry curvature of photons. The mechanism is the same as that of the chiral magnetic (vortical) effect of a chiral fermion, so that we term the anomalous shift "chiral magnetic effect of a light." We further study the chiral magnetic effect of a light beyond geometric optics by directly solving the transmission problem of a wave packet at a surface of a magnetoelectric material. We show that the experimental signal of the chiral magnetic effect of a light is the nonvanishing of transverse displacements for the beam normally incident to a magnetoelectric material.

Interaction of Strain and Nuclear Spins in Silicon: Quadrupolar Effects on Ionized Donors

NASA Astrophysics Data System (ADS)

Franke, David P.; Hrubesch, Florian M.; Künzl, Markus; Becker, Hans-Werner; Itoh, Kohei M.; Stutzmann, Martin; Hoehne, Felix; Dreher, Lukas; Brandt, Martin S.

2015-07-01

The nuclear spins of ionized donors in silicon have become an interesting quantum resource due to their very long coherence times. Their perfect isolation, however, comes at a price, since the absence of the donor electron makes the nuclear spin difficult to control. We demonstrate that the quadrupolar interaction allows us to effectively tune the nuclear magnetic resonance of ionized arsenic donors in silicon via strain and determine the two nonzero elements of the S tensor linking strain and electric field gradients in this material to S11=1.5 ×1022 V /m2 and S44=6 ×1022 V /m2 . We find a stronger benefit of dynamical decoupling on the coherence properties of transitions subject to first-order quadrupole shifts than on those subject to only second-order shifts and discuss applications of quadrupole physics including mechanical driving of magnetic resonance, cooling of mechanical resonators, and strain-mediated spin coupling.

Sivers and Boer-Mulders observables from lattice QCD

NASA Astrophysics Data System (ADS)

Musch, B. U.; Hägler, Ph.; Engelhardt, M.; Negele, J. W.; Schäfer, A.

2012-05-01

We present a first calculation of transverse momentum-dependent nucleon observables in dynamical lattice QCD employing nonlocal operators with staple-shaped, “process-dependent” Wilson lines. The use of staple-shaped Wilson lines allows us to link lattice simulations to TMD effects determined from experiment, and, in particular, to access nonuniversal, naively time-reversal odd TMD observables. We present and discuss results for the generalized Sivers and Boer-Mulders transverse momentum shifts for the SIDIS and DY cases. The effect of staple-shaped Wilson lines on T-even observables is studied for the generalized tensor charge and a generalized transverse shift related to the worm-gear function g1T. We emphasize the dependence of these observables on the staple extent and the Collins-Soper evolution parameter. Our numerical calculations use an nf=2+1 mixed action scheme with domain wall valence fermions on an Asqtad sea and pion masses 369 MeV as well as 518 MeV.

Black hole hair formation in shift-symmetric generalised scalar-tensor gravity

NASA Astrophysics Data System (ADS)

Benkel, Robert; Sotiriou, Thomas P.; Witek, Helvi

2017-03-01

A linear coupling between a scalar field and the Gauss-Bonnet invariant is the only known interaction term between a scalar and the metric that: respects shift symmetry; does not lead to higher order equations; inevitably introduces black hole hair in asymptotically flat, 4-dimensional spacetimes. Here we focus on the simplest theory that includes such a term and we explore the dynamical formation of scalar hair. In particular, we work in the decoupling limit that neglects the backreaction of the scalar onto the metric and evolve the scalar configuration numerically in the background of a Schwarzschild black hole and a collapsing dust star described by the Oppenheimer-Snyder solution. For all types of initial data that we consider, the scalar relaxes at late times to the known, static, analytic configuration that is associated with a hairy, spherically symmetric black hole. This suggests that the corresponding black hole solutions are indeed endpoints of collapse.

White matter tracts associated with set-shifting in healthy aging.

PubMed

Perry, Michele E; McDonald, Carrie R; Hagler, Donald J; Gharapetian, Lusineh; Kuperman, Joshua M; Koyama, Alain K; Dale, Anders M; McEvoy, Linda K

2009-11-01

Attentional set-shifting ability, commonly assessed with the Trail Making Test (TMT), decreases with increasing age in adults. Since set-shifting performance relies on activity in widespread brain regions, deterioration of the white matter tracts that connect these regions may underlie the age-related decrease in performance. We used an automated fiber tracking method to investigate the relationship between white matter integrity in several cortical association tracts and TMT performance in a sample of 24 healthy adults, 21-80 years. Diffusion tensor images were used to compute average fractional anisotropy (FA) for five cortical association tracts, the corpus callosum (CC), and the corticospinal tract (CST), which served as a control. Results showed that advancing age was associated with declines in set-shifting performance and with decreased FA in the CC and in association tracts that connect frontal cortex to more posterior brain regions, including the inferior fronto-occipital fasciculus (IFOF), uncinate fasciculus (UF), and superior longitudinal fasciculus (SLF). Declines in average FA in these tracts, and in average FA of the right inferior longitudinal fasciculus (ILF), were associated with increased time to completion on the set-shifting subtask of the TMT but not with the simple sequencing subtask. FA values in these tracts were strong mediators of the effect of age on set-shifting performance. Automated tractography methods can enhance our understanding of the fiber systems involved in performance of specific cognitive tasks and of the functional consequences of age-related changes in those systems.

Synthesis of Creep Measurements from Strainmeters and Creepmeters along the San Andreas Fault: Implications for Seismic vs. Aseismic Partitioning

NASA Astrophysics Data System (ADS)

Mencin, D.; Gottlieb, M. H.; Hodgkinson, K. M.; Bilham, R. G.; Mattioli, G. S.; Johnson, W.; Van Boskirk, E.; Meertens, C. M.

2015-12-01

Strainmeters and creepmeters have been operated along the San Andreas Fault, observing creep events for decades. In particular, the EarthScope Plate Boundary Observatory (PBO) has added a significant number of borehole strainmeters along the San Andreas Fault (SAF) over the last decade. The geodetic data cover a significant temporal portion of the inferred earthquake cycle along this portion of the SAF. Creepmeters measure the surface displacement over time (creep) with short apertures and have the ability to capture slow slip, coseismic rupture, and afterslip. Modern creepmeters deployed by the authors have a resolution of 5 µm over a range of 10 mm and a dynamic sensor with a resolution 25 µm over a range 2.2 m. Borehole strainmeters measure local deformation some distance from the fault with a broader aperture. Borehole tensor strainmeters principally deployed as part of the PBO, measure the horizontal strain tensor at a depth of 100-200 m with a resolution of 10-11 strain and are located 4 - 10 km from the fault with the ability to image a 1 mm creep event acting on an area of ~500 m2 from over 4 km away (fault perpendicular). A single borehole tensor strainmeter is capable of providing broad constraints on the creep event asperity size, location, direction and depth of a single creep event. The synthesis of these data from all the available geodetic instruments proximal to the SAF presents a unique opportunity to constrain the partitioning between aseismic and seismic slip on the central SAF. We show that simple elastic half-space models allow us to loosely constrain the location and depth of any individual creep event on the fault, even with a single instrument, and to image the accumulation of creep with time.

An Assessment of the Seismicity of the Bursa Region from a Temporary Seismic Network

NASA Astrophysics Data System (ADS)

Gok, Elcin; Polat, Orhan

2012-04-01

A temporary earthquake station network of 11 seismological recorders was operated in the Bursa region, south of the Marmara Sea in the northwest of Turkey, which is located at the southern strand of the North Anatolian Fault Zone (NAFZ). We located 384 earthquakes out of a total of 582 recorded events that span the study area between 28.50-30.00°E longitudes and 39.75-40.75°N latitudes. The depth of most events was found to be less than 29 km, and the magnitude interval ranges were between 0.3 ≤ ML ≤ 5.4, with RMS less than or equal to 0.2. Seismic activities were concentrated southeast of Uludag Mountain (UM), in the Kestel-Igdir area and along the Gemlik Fault (GF). In the study, we computed 10 focal mechanisms from temporary and permanents networks. The predominant feature of the computed focal mechanisms is the relatively widespread near horizontal northwest-southeast (NW-SE) T-axis orientation. These fault planes have been used to obtain the orientation and shape factor (R, magnitude stress ratio) of the principal stress tensors (σ1, σ2, σ3). The resulting stress tensors reveal σ1 closer to the vertical (oriented NE-SW) and σ2, σ3 horizontal with R = 0.5. These results confirm that Bursa and its vicinity could be defined by an extensional regime showing a primarily normal to oblique-slip motion character. It differs from what might be expected from the stress tensor inversion for the NAFZ. Different fault patterns related to structural heterogeneity from the north to the south in the study area caused a change in the stress regime from strike-slip to normal faulting.

An integrated workflow for stress and flow modelling using outcrop-derived discrete fracture networks

NASA Astrophysics Data System (ADS)

Bisdom, K.; Nick, H. M.; Bertotti, G.

2017-06-01

Fluid flow in naturally fractured reservoirs is often controlled by subseismic-scale fracture networks. Although the fracture network can be partly sampled in the direct vicinity of wells, the inter-well scale network is poorly constrained in fractured reservoir models. Outcrop analogues can provide data for populating domains of the reservoir model where no direct measurements are available. However, extracting relevant statistics from large outcrops representative of inter-well scale fracture networks remains challenging. Recent advances in outcrop imaging provide high-resolution datasets that can cover areas of several hundred by several hundred meters, i.e. the domain between adjacent wells, but even then, data from the high-resolution models is often upscaled to reservoir flow grids, resulting in loss of accuracy. We present a workflow that uses photorealistic georeferenced outcrop models to construct geomechanical and fluid flow models containing thousands of discrete fractures covering sufficiently large areas, that does not require upscaling to model permeability. This workflow seamlessly integrates geomechanical Finite Element models with flow models that take into account stress-sensitive fracture permeability and matrix flow to determine the full permeability tensor. The applicability of this workflow is illustrated using an outcropping carbonate pavement in the Potiguar basin in Brazil, from which 1082 fractures are digitised. The permeability tensor for a range of matrix permeabilities shows that conventional upscaling to effective grid properties leads to potential underestimation of the true permeability and the orientation of principal permeabilities. The presented workflow yields the full permeability tensor model of discrete fracture networks with stress-induced apertures, instead of relying on effective properties as most conventional flow models do.

Estimation of groundwater flow directions and the tensor of hydraulic conductivity in crystalline massif rocks using information from surface structural geology and mining exploration boreholes

NASA Astrophysics Data System (ADS)

Florez, C.; Romero, M. A.; Ramirez, M. I.; Monsalve, G.

2013-05-01

In the elaboration of a hydrogeological conceptual model in regions of mining exploration where there is significant presence of crystalline massif rocks., the influence of physical and geometrical properties of rock discontinuities must be evaluated. We present the results of a structural analysis of rock discontinuities in a region of the Central Cordillera of Colombia (The upper and middle Bermellon Basin) in order to establish its hydrogeological characteristics for the improvement of the conceptual hydrogeological model for the region. The geology of the study area consists of schists with quartz and mica and porphyritic rocks, in a region of high slopes with a nearly 10 m thick weathered layer. The main objective of this research is to infer the preferential flow directions of groundwater and to estimate the tensor of potential hydraulic conductivity by using surface information and avoiding the use of wells and packer tests. The first step of our methodology is an analysis of drainage directions to detect patterns of structural controls in the run-off; after a field campaign of structural data recollection, where we compile information of strike, dip, continuity, spacing, roughness, aperture and frequency, we built equal area hydro-structural polar diagrams that indicate the potential directions for groundwater flow. These results are confronted with records of Rock Quality Designation (RQD) that have been systematically taken from several mining exploration boreholes in the area of study. By using all this information we estimate the potential tensor of hydraulic conductivity from a cubic law, obtaining the three principal directions with conductivities of the order of 10-5 and 10-6 m/s; the more conductive joint family has a NE strike with a nearly vertical dip.

FADTTS: functional analysis of diffusion tensor tract statistics.

PubMed

Zhu, Hongtu; Kong, Linglong; Li, Runze; Styner, Martin; Gerig, Guido; Lin, Weili; Gilmore, John H

2011-06-01

The aim of this paper is to present a functional analysis of a diffusion tensor tract statistics (FADTTS) pipeline for delineating the association between multiple diffusion properties along major white matter fiber bundles with a set of covariates of interest, such as age, diagnostic status and gender, and the structure of the variability of these white matter tract properties in various diffusion tensor imaging studies. The FADTTS integrates five statistical tools: (i) a multivariate varying coefficient model for allowing the varying coefficient functions in terms of arc length to characterize the varying associations between fiber bundle diffusion properties and a set of covariates, (ii) a weighted least squares estimation of the varying coefficient functions, (iii) a functional principal component analysis to delineate the structure of the variability in fiber bundle diffusion properties, (iv) a global test statistic to test hypotheses of interest, and (v) a simultaneous confidence band to quantify the uncertainty in the estimated coefficient functions. Simulated data are used to evaluate the finite sample performance of FADTTS. We apply FADTTS to investigate the development of white matter diffusivities along the splenium of the corpus callosum tract and the right internal capsule tract in a clinical study of neurodevelopment. FADTTS can be used to facilitate the understanding of normal brain development, the neural bases of neuropsychiatric disorders, and the joint effects of environmental and genetic factors on white matter fiber bundles. The advantages of FADTTS compared with the other existing approaches are that they are capable of modeling the structured inter-subject variability, testing the joint effects, and constructing their simultaneous confidence bands. However, FADTTS is not crucial for estimation and reduces to the functional analysis method for the single measure. Copyright © 2011 Elsevier Inc. All rights reserved.

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

PubMed

Hartman, Joshua D; Balaji, Ashwin; Beran, Gregory J O

2017-12-12

Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the results can be sensitive to the embedding treatment. To improve the quality of this embedding environment for fragment-based molecular crystal property calculations, we borrow ideas from the embedded ion method to incorporate self-consistently polarized Madelung field effects. The self-consistent reproduction of the Madelung potential (SCRMP) model developed here constructs an array of point charges that incorporates self-consistent lattice polarization and which reproduces the Madelung potential at all atomic sites involved in the quantum mechanical region of the system. The performance of fragment- and cluster-based 1 H, 13 C, 14 N, and 17 O chemical shift predictions using SCRMP and density functionals like PBE and PBE0 are assessed. The improved embedding model results in substantial improvements in the predicted 17 O chemical shifts and modest improvements in the 15 N ones. Finally, the performance of the model is demonstrated by examining the assignment of the two oxygen chemical shifts in the challenging γ-polymorph of glycine. Overall, the SCRMP-embedded NMR chemical shift predictions are on par with or more accurate than those obtained with the widely used gauge-including projector augmented wave (GIPAW) model.

13C chemical-shift anisotropy of alkyl-substituted aromatic carbon in anthracene derivatives.

PubMed

Hoop, Cody L; Iuliucci, Robbie J

2013-06-01

The (13)C chemical-shift anisotropy in anthracene derivatives (9,10-dimethylanthracene, 9,10-dihydroanthracene, dianthracene, and triptycene) has been measured by the 2D FIREMAT timed pulse sequence and the corresponding set of principal values has been determined by the TIGER processing method. These molecules expand the data base of (13)C CSA measurements of fused aromatic rings some bridged by sp(3) carbon resulting in an unusual bonding configuration, which leads to distinctive aromatic (13)C CSA values. Crystal lattice distortions to the CSA were observed to change the isotropic shift by 2.5 to 3.3 ppm and changes as large as 8.3 ppm in principal components. Modeling of the CSA data by GIPAW DFT (GGA-PBE/ultrafine) shielding calculations resulted in an rms chemical-shift distance of 2.8 ppm after lattice including geometry optimization of the diffraction structures by the GIPAW method at GGA-PBE/ultrafine level. Attention is given to the substituted aromatic carbon in the phenyl groups (here forth referred to as the α-carbon) with respect to CSA modeling with electronic methods. The (13)C CSA of this position is accurately determined due to its spectral isolation of the isotropic shift that limits overlap in the FIREMAT spectrum. In cases where the bridging ring is sp(3) carbon, the current density is reduced from extending beyond the peripheral phenyl groups; this plays a significant role in the magnetic shielding of the α-position. Nuclear independent chemical-shift calculations based on GIAO DFT (B3LYP/6-31G(d)) shielding calculations were used to model the intramolecular π-interactions in dianthracene and triptycene. These NICS results estimate the isotropic shift of the α-position in dianthracene to be insignificantly affected by the presence of the neighboring aromatic rings. However, a notable change in isotropic shielding, Δσ(iso)=-2.1 ppm, is predicted for the α- position of triptycene. Experimentally, the δ22 principal component at the α-position for both dianthracene and triptycene increases by at least 12 ppm compared to 9,10-dihydroanthracene. To rationalize this change, shielding calculations in idealized structures are explored. The spatial position of the bicyclic scaffolding of the bridging ring plays a key role in the large increase in δ22 for the α-carbon. Copyright © 2013 Elsevier Inc. All rights reserved.

Methods and computer program documentation for determining anisotropic transmissivity tensor components of two-dimensional ground-water flow

USGS Publications Warehouse

Maslia, M.L.; Randolph, R.B.

1986-01-01

The theory of anisotropic aquifer hydraulic properties and a computer program, written in Fortran 77, developed to compute the components of the anisotropic transmissivity tensor of two-dimensional groundwater flow are described. To determine the tensor components using one pumping well and three observation wells, the type-curve and straight-line approximation methods are developed. These methods are based on the equation of drawdown developed for two-dimensional nonsteady flow in an infinite anisotropic aquifer. To determine tensor components using more than three observation wells, a weighted least squares optimization procedure is described for use with the type-curve and straight-line approximation methods. The computer program described in this report allows the type-curve, straight-line approximation, and weighted least squares optimization methods to be used in conjunction with data from observation and pumping wells. Three example applications using the computer program and field data gathered during geohydrologic investigations at a site near Dawsonville, Georgia , are provided to illustrate the use of the computer program. The example applications demonstrate the use of the type-curve method using three observation wells, the weighted least squares optimization method using eight observation wells and equal weighting, and the weighted least squares optimization method using eight observation wells and unequal weighting. Results obtained using the computer program indicate major transmissivity in the range of 347-296 sq ft/day, minor transmissivity in the range of 139-99 sq ft/day, aquifer anisotropy in the range of 3.54 to 2.14, principal direction of flow in the range of N. 45.9 degrees E. to N. 58.7 degrees E., and storage coefficient in the range of 0.0063 to 0.0037. The numerical results are in good agreement with field data gathered on the weathered crystalline rocks underlying the investigation site. Supplemental material provides definitions of variables, data requirements and corresponding formats, input data and output results for the example applications, and a listing of the Fortran 77 computer code. (Author 's abstract)

Reconstruction of interatomic vectors by principle component analysis of nuclear magnetic resonance data in multiple alignments

NASA Astrophysics Data System (ADS)

Hus, Jean-Christophe; Bruschweiler, Rafael

2002-07-01

A general method is presented for the reconstruction of interatomic vector orientations from nuclear magnetic resonance (NMR) spectroscopic data of tensor interactions of rank 2, such as dipolar coupling and chemical shielding anisotropy interactions, in solids and partially aligned liquid-state systems. The method, called PRIMA, is based on a principal component analysis of the covariance matrix of the NMR parameters collected for multiple alignments. The five nonzero eigenvalues and their eigenvectors efficiently allow the approximate reconstruction of the vector orientations of the underlying interactions. The method is demonstrated for an isotropic distribution of sample orientations as well as for finite sets of orientations and internuclear vectors encountered in protein systems.

Black Holes, Hidden Symmetry and Complete Integrability: Brief Review

NASA Astrophysics Data System (ADS)

Frolov, Valeri P.

This chapter contains a brief review of the remarkable properties of higher dimensional rotating black holes with the spherical topology of the horizon. We demonstrate that these properties are connected with and generated by a special geometrical object, the Principal Conformal Killing-Yano tensor (PCKYT). The most general solution, describing such black holes, Kerr-NUT-ADS metric, admits this structure. Moreover a solution of the Einstein Equations with (or without) a cosmological constant which possesses PCKYT is the Kerr-NUT-ADS metric. This object (PCKYT) is responsible for such remarkable properties of higher dimensional rotating black holes as: (i) complete integrability of geodesic equations and (ii) complete separation of variables of the important field equations.

Determining transport coefficients for a microscopic simulation of a hadron gas

NASA Astrophysics Data System (ADS)

Pratt, Scott; Baez, Alexander; Kim, Jane

2017-02-01

Quark-gluon plasmas produced in relativistic heavy-ion collisions quickly expand and cool, entering a phase consisting of multiple interacting hadronic resonances just below the QCD deconfinement temperature, T ˜155 MeV. Numerical microscopic simulations have emerged as the principal method for modeling the behavior of the hadronic stage of heavy-ion collisions, but the transport properties that characterize these simulations are not well understood. Methods are presented here for extracting the shear viscosity and two transport parameters that emerge in Israel-Stewart hydrodynamics. The analysis is based on studying how the stress-energy tensor responds to velocity gradients. Results are consistent with Kubo relations if viscous relaxation times are twice the collision time.

A new Weyl-like tensor of geometric origin

NASA Astrophysics Data System (ADS)

Vishwakarma, Ram Gopal

2018-04-01

A set of new tensors of purely geometric origin have been investigated, which form a hierarchy. A tensor of a lower rank plays the role of the potential for the tensor of one rank higher. The tensors have interesting mathematical and physical properties. The highest rank tensor of the hierarchy possesses all the geometrical properties of the Weyl tensor.

Approximation method for a spherical bound system in the quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehramiz, A.; Sobhanian, S.; Mahmoodi, J.

2010-08-15

A system of quantum hydrodynamic equations has been used for investigating the dielectric tensor and dispersion equation of a semiconductor as a quantum magnetized plasma. Dispersion relations and their modifications due to quantum effects are derived for both longitudinal and transverse waves. The number of states and energy levels are analytically estimated for a spherical bound system embedded in a semiconductor quantum plasma. The results show that longitudinal waves decay rapidly and do not interact with the spherical bound system. The energy shifts caused by the spin-orbit interaction and the Zeeman effect are calculated.

O(d,d)-duality in string theory

NASA Astrophysics Data System (ADS)

Rennecke, Felix

2014-10-01

A new method for obtaining dual string theory backgrounds is presented. Preservation of the Hamiltonian density and the energy momentum tensor induced by O( d, d)-transformations leads to a relation between dual sets of coordinate one-forms accompanied by a redefinition of the background fields and a shift of the dilaton. The necessity of isometric directions arises as integrability condition for this map. The isometry algebra is studied in detail using generalised geometry. In particular, non-abelian dualities and β-transformations are contained in this approach. The latter are exemplified by the construction of a new approximate non-geometric background.

NMR shielding calculations across the periodic table: diamagnetic uranium compounds. 2. Ligand and metal NMR.

PubMed

Schreckenbach, Georg

2002-12-16

In this and a previous article (J. Phys. Chem. A 2000, 104, 8244), the range of application for relativistic density functional theory (DFT) is extended to the calculation of nuclear magnetic resonance (NMR) shieldings and chemical shifts in diamagnetic actinide compounds. Two relativistic DFT methods are used, ZORA ("zeroth-order regular approximation") and the quasirelativistic (QR) method. In the given second paper, NMR shieldings and chemical shifts are calculated and discussed for a wide range of compounds. The molecules studied comprise uranyl complexes, [UO(2)L(n)](+/-)(q); UF(6); inorganic UF(6) derivatives, UF(6-n)Cl(n), n = 0-6; and organometallic UF(6) derivatives, UF(6-n)(OCH(3))(n), n = 0-5. Uranyl complexes include [UO(2)F(4)](2-), [UO(2)Cl(4)](2-), [UO(2)(OH)(4)](2-), [UO(2)(CO(3))(3)](4-), and [UO(2)(H(2)O)(5)](2+). For the ligand NMR, moderate (e.g., (19)F NMR chemical shifts in UF(6-n)Cl(n)) to excellent agreement [e.g., (19)F chemical shift tensor in UF(6) or (1)H NMR in UF(6-n)(OCH(3))(n)] has been found between theory and experiment. The methods have been used to calculate the experimentally unknown (235)U NMR chemical shifts. A large chemical shift range of at least 21,000 ppm has been predicted for the (235)U nucleus. ZORA spin-orbit appears to be the most accurate method for predicting actinide metal chemical shifts. Trends in the (235)U NMR chemical shifts of UF(6-n)L(n) molecules are analyzed and explained in terms of the calculated electronic structure. It is argued that the energy separation and interaction between occupied and virtual orbitals with f-character are the determining factors.

Development of the Tensoral Computer Language

NASA Technical Reports Server (NTRS)

Ferziger, Joel; Dresselhaus, Eliot

1996-01-01

The research scientist or engineer wishing to perform large scale simulations or to extract useful information from existing databases is required to have expertise in the details of the particular database, the numerical methods and the computer architecture to be used. This poses a significant practical barrier to the use of simulation data. The goal of this research was to develop a high-level computer language called Tensoral, designed to remove this barrier. The Tensoral language provides a framework in which efficient generic data manipulations can be easily coded and implemented. First of all, Tensoral is general. The fundamental objects in Tensoral represent tensor fields and the operators that act on them. The numerical implementation of these tensors and operators is completely and flexibly programmable. New mathematical constructs and operators can be easily added to the Tensoral system. Tensoral is compatible with existing languages. Tensoral tensor operations co-exist in a natural way with a host language, which may be any sufficiently powerful computer language such as Fortran, C, or Vectoral. Tensoral is very-high-level. Tensor operations in Tensoral typically act on entire databases (i.e., arrays) at one time and may, therefore, correspond to many lines of code in a conventional language. Tensoral is efficient. Tensoral is a compiled language. Database manipulations are simplified optimized and scheduled by the compiler eventually resulting in efficient machine code to implement them.

Databases post-processing in Tensoral

NASA Technical Reports Server (NTRS)

Dresselhaus, Eliot

1994-01-01

The Center for Turbulent Research (CTR) post-processing effort aims to make turbulence simulations and data more readily and usefully available to the research and industrial communities. The Tensoral language, introduced in this document and currently existing in prototype form, is the foundation of this effort. Tensoral provides a convenient and powerful protocol to connect users who wish to analyze fluids databases with the authors who generate them. In this document we introduce Tensoral and its prototype implementation in the form of a user's guide. This guide focuses on use of Tensoral for post-processing turbulence databases. The corresponding document - the Tensoral 'author's guide' - which focuses on how authors can make databases available to users via the Tensoral system - is currently unwritten. Section 1 of this user's guide defines Tensoral's basic notions: we explain the class of problems at hand and how Tensoral abstracts them. Section 2 defines Tensoral syntax for mathematical expressions. Section 3 shows how these expressions make up Tensoral statements. Section 4 shows how Tensoral statements and expressions are embedded into other computer languages (such as C or Vectoral) to make Tensoral programs. We conclude with a complete example program.

The 1/ N Expansion of Tensor Models with Two Symmetric Tensors

NASA Astrophysics Data System (ADS)

Gurau, Razvan

2018-06-01

It is well known that tensor models for a tensor with no symmetry admit a 1/ N expansion dominated by melonic graphs. This result relies crucially on identifying jackets, which are globally defined ribbon graphs embedded in the tensor graph. In contrast, no result of this kind has so far been established for symmetric tensors because global jackets do not exist. In this paper we introduce a new approach to the 1/ N expansion in tensor models adapted to symmetric tensors. In particular we do not use any global structure like the jackets. We prove that, for any rank D, a tensor model with two symmetric tensors and interactions the complete graph K D+1 admits a 1/ N expansion dominated by melonic graphs.

The Weyl curvature tensor, Cotton-York tensor and gravitational waves: A covariant consideration

NASA Astrophysics Data System (ADS)

Osano, Bob

1 + 3 covariant approach to cosmological perturbation theory often employs the electric part (Eab), the magnetic part (Hab) of the Weyl tensor or the shear tensor (σab) in a phenomenological description of gravitational waves. The Cotton-York tensor is rarely mentioned in connection with gravitational waves in this approach. This tensor acts as a source for the magnetic part of the Weyl tensor which should not be neglected in studies of gravitational waves in the 1 + 3 formalism. The tensor is only mentioned in connection with studies of “silent model” but even there the connection with gravitational waves is not exhaustively explored. In this study, we demonstrate that the Cotton-York tensor encodes contributions from both electric and magnetic parts of the Weyl tensor and in directly from the shear tensor. In our opinion, this makes the Cotton-York tensor arguably the natural choice for linear gravitational waves in the 1 + 3 covariant formalism. The tensor is cumbersome to work with but that should negate its usefulness. It is conceivable that the tensor would equally be useful in the metric approach, although we have not demonstrated this in this study. We contend that the use of only one of the Weyl tensor or the shear tensor, although phenomenologically correct, leads to loss of information. Such information is vital particularly when examining the contribution of gravitational waves to the anisotropy of an almost-Friedmann-Lamitre-Robertson-Walker (FLRW) universe. The recourse to this loss is the use Cotton-York tensor.

Efficient Tensor Completion for Color Image and Video Recovery: Low-Rank Tensor Train.

PubMed

Bengua, Johann A; Phien, Ho N; Tuan, Hoang Duong; Do, Minh N

2017-05-01

This paper proposes a novel approach to tensor completion, which recovers missing entries of data represented by tensors. The approach is based on the tensor train (TT) rank, which is able to capture hidden information from tensors thanks to its definition from a well-balanced matricization scheme. Accordingly, new optimization formulations for tensor completion are proposed as well as two new algorithms for their solution. The first one called simple low-rank tensor completion via TT (SiLRTC-TT) is intimately related to minimizing a nuclear norm based on TT rank. The second one is from a multilinear matrix factorization model to approximate the TT rank of a tensor, and is called tensor completion by parallel matrix factorization via TT (TMac-TT). A tensor augmentation scheme of transforming a low-order tensor to higher orders is also proposed to enhance the effectiveness of SiLRTC-TT and TMac-TT. Simulation results for color image and video recovery show the clear advantage of our method over all other methods.

A Review of Tensors and Tensor Signal Processing

NASA Astrophysics Data System (ADS)

Cammoun, L.; Castaño-Moraga, C. A.; Muñoz-Moreno, E.; Sosa-Cabrera, D.; Acar, B.; Rodriguez-Florido, M. A.; Brun, A.; Knutsson, H.; Thiran, J. P.

Tensors have been broadly used in mathematics and physics, since they are a generalization of scalars or vectors and allow to represent more complex properties. In this chapter we present an overview of some tensor applications, especially those focused on the image processing field. From a mathematical point of view, a lot of work has been developed about tensor calculus, which obviously is more complex than scalar or vectorial calculus. Moreover, tensors can represent the metric of a vector space, which is very useful in the field of differential geometry. In physics, tensors have been used to describe several magnitudes, such as the strain or stress of materials. In solid mechanics, tensors are used to define the generalized Hooke’s law, where a fourth order tensor relates the strain and stress tensors. In fluid dynamics, the velocity gradient tensor provides information about the vorticity and the strain of the fluids. Also an electromagnetic tensor is defined, that simplifies the notation of the Maxwell equations. But tensors are not constrained to physics and mathematics. They have been used, for instance, in medical imaging, where we can highlight two applications: the diffusion tensor image, which represents how molecules diffuse inside the tissues and is broadly used for brain imaging; and the tensorial elastography, which computes the strain and vorticity tensor to analyze the tissues properties. Tensors have also been used in computer vision to provide information about the local structure or to define anisotropic image filters.

Geometric decomposition of the conformation tensor in viscoelastic turbulence

NASA Astrophysics Data System (ADS)

Hameduddin, Ismail; Meneveau, Charles; Zaki, Tamer A.; Gayme, Dennice F.

2018-05-01

This work introduces a mathematical approach to analysing the polymer dynamics in turbulent viscoelastic flows that uses a new geometric decomposition of the conformation tensor, along with associated scalar measures of the polymer fluctuations. The approach circumvents an inherent difficulty in traditional Reynolds decompositions of the conformation tensor: the fluctuating tensor fields are not positive-definite and so do not retain the physical meaning of the tensor. The geometric decomposition of the conformation tensor yields both mean and fluctuating tensor fields that are positive-definite. The fluctuating tensor in the present decomposition has a clear physical interpretation as a polymer deformation relative to the mean configuration. Scalar measures of this fluctuating conformation tensor are developed based on the non-Euclidean geometry of the set of positive-definite tensors. Drag-reduced viscoelastic turbulent channel flow is then used an example case study. The conformation tensor field, obtained using direct numerical simulations, is analysed using the proposed framework.

Relating cell shape and mechanical stress in a spatially disordered epithelium using a vertex-based model

PubMed Central

Nestor-Bergmann, Alexander; Goddard, Georgina; Woolner, Sarah; Jensen, Oliver E

2018-01-01

Abstract Using a popular vertex-based model to describe a spatially disordered planar epithelial monolayer, we examine the relationship between cell shape and mechanical stress at the cell and tissue level. Deriving expressions for stress tensors starting from an energetic formulation of the model, we show that the principal axes of stress for an individual cell align with the principal axes of shape, and we determine the bulk effective tissue pressure when the monolayer is isotropic at the tissue level. Using simulations for a monolayer that is not under peripheral stress, we fit parameters of the model to experimental data for Xenopus embryonic tissue. The model predicts that mechanical interactions can generate mesoscopic patterns within the monolayer that exhibit long-range correlations in cell shape. The model also suggests that the orientation of mechanical and geometric cues for processes such as cell division are likely to be strongly correlated in real epithelia. Some limitations of the model in capturing geometric features of Xenopus epithelial cells are highlighted. PMID:28992197

Competing nucleation pathways in a mixture of oppositely charged colloids: out-of-equilibrium nucleation revisited.

PubMed

Peters, Baron

2009-12-28

Recent simulations of crystal nucleation from a compressed liquid of oppositely charged colloids show that the natural Brownian dynamics results in nuclei of a charge-disordered FCC (DFCC) solid whereas artificially accelerated dynamics with charge swap moves result in charge-ordered nuclei of a CsCl phase. These results were interpreted as a breakdown of the quasiequilibrium assumption for precritical nuclei. We use structure-specific nucleus size coordinates for the CsCl and DFCC structures and equilibrium based sampling methods to understand the dynamical effects on structure selectivity in this system. Nonequilibrium effects observed in previous simulations emerge from a diffusion tensor that dramatically changes when charge swap moves are used. Without the charge swap moves diffusion is strongly anisotropic with very slow motion along the charge-ordered CsCl axis and faster motion along the DFCC axis. Kramers-Langer-Berezhkovskii-Szabo theory predicts that under the realistic dynamics, the diffusion anisotropy shifts the current toward the DFCC axis. The diffusion tensor also varies with location on the free energy landscape. A numerical calculation of the current field with a diffusion tensor that depends on the location in the free energy landscape exacerbates the extent to which the current is skewed toward DFCC structures. Our analysis confirms that quasiequilibrium theories based on equilibrium properties can explain the nonequilibrium behavior of this system. Our analysis also shows that using a structure-specific nucleus size coordinate for each possible nucleation product can provide mechanistic insight on selectivity and competition between nucleation pathways.

Competing nucleation pathways in a mixture of oppositely charged colloids: Out-of-equilibrium nucleation revisited

NASA Astrophysics Data System (ADS)

Peters, Baron

2009-12-01

Recent simulations of crystal nucleation from a compressed liquid of oppositely charged colloids show that the natural Brownian dynamics results in nuclei of a charge-disordered FCC (DFCC) solid whereas artificially accelerated dynamics with charge swap moves result in charge-ordered nuclei of a CsCl phase. These results were interpreted as a breakdown of the quasiequilibrium assumption for precritical nuclei. We use structure-specific nucleus size coordinates for the CsCl and DFCC structures and equilibrium based sampling methods to understand the dynamical effects on structure selectivity in this system. Nonequilibrium effects observed in previous simulations emerge from a diffusion tensor that dramatically changes when charge swap moves are used. Without the charge swap moves diffusion is strongly anisotropic with very slow motion along the charge-ordered CsCl axis and faster motion along the DFCC axis. Kramers-Langer-Berezhkovskii-Szabo theory predicts that under the realistic dynamics, the diffusion anisotropy shifts the current toward the DFCC axis. The diffusion tensor also varies with location on the free energy landscape. A numerical calculation of the current field with a diffusion tensor that depends on the location in the free energy landscape exacerbates the extent to which the current is skewed toward DFCC structures. Our analysis confirms that quasiequilibrium theories based on equilibrium properties can explain the nonequilibrium behavior of this system. Our analysis also shows that using a structure-specific nucleus size coordinate for each possible nucleation product can provide mechanistic insight on selectivity and competition between nucleation pathways.

Tensor Algebra Library for NVidia Graphics Processing Units

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liakh, Dmitry

This is a general purpose math library implementing basic tensor algebra operations on NVidia GPU accelerators. This software is a tensor algebra library that can perform basic tensor algebra operations, including tensor contractions, tensor products, tensor additions, etc., on NVidia GPU accelerators, asynchronously with respect to the CPU host. It supports a simultaneous use of multiple NVidia GPUs. Each asynchronous API function returns a handle which can later be used for querying the completion of the corresponding tensor algebra operation on a specific GPU. The tensors participating in a particular tensor operation are assumed to be stored in local RAMmore » of a node or GPU RAM. The main research area where this library can be utilized is the quantum many-body theory (e.g., in electronic structure theory).« less

Retrospective Correction of Physiological Noise in DTI Using an Extended Tensor Model and Peripheral Measurements

PubMed Central

Mohammadi, Siawoosh; Hutton, Chloe; Nagy, Zoltan; Josephs, Oliver; Weiskopf, Nikolaus

2013-01-01

Diffusion tensor imaging is widely used in research and clinical applications, but this modality is highly sensitive to artefacts. We developed an easy-to-implement extension of the original diffusion tensor model to account for physiological noise in diffusion tensor imaging using measures of peripheral physiology (pulse and respiration), the so-called extended tensor model. Within the framework of the extended tensor model two types of regressors, which respectively modeled small (linear) and strong (nonlinear) variations in the diffusion signal, were derived from peripheral measures. We tested the performance of four extended tensor models with different physiological noise regressors on nongated and gated diffusion tensor imaging data, and compared it to an established data-driven robust fitting method. In the brainstem and cerebellum the extended tensor models reduced the noise in the tensor-fit by up to 23% in accordance with previous studies on physiological noise. The extended tensor model addresses both large-amplitude outliers and small-amplitude signal-changes. The framework of the extended tensor model also facilitates further investigation into physiological noise in diffusion tensor imaging. The proposed extended tensor model can be readily combined with other artefact correction methods such as robust fitting and eddy current correction. PMID:22936599

Tracking down the footprints of bad paternal relationships in dissociative disorders: A diffusion tensor imaging study.

PubMed

Basmacı Kandemir, Sultan; Bayazıt, Hüseyin; Selek, Salih; Kılıçaslan, Nihat; Kandemir, Hasan; Karababa, İbrahim Fatih; Katı, Mahmut; Çeçe, Hasan

2016-01-01

Preclinical studies indicate that stress early in life can cause long-term alterations in brain development. Studies have shown alterations in the brain functions of patients after experiencing trauma. Our aim is to examine whether the integrity of white matter tracts might be affected in dissociative disorder (DD) patients. A total of 15 DD patients and 15 healthy controls were studied, with the groups matched by age and gender. Diffusion-weighted echoplanar brain images were obtained using a 1.5 Tesla magnetic resonance imaging scanner. Regions of interest were manually placed on directional maps based on principal anisotropy. Apparent diffusion coefficient and fractional anisotropy (FA) values of white matter were measured bilaterally in the anterior corona radiata (ACR) and by diffusion tensor imaging in the genu and splenium of the corpus callosum. Significantly lower FA values were observed in the right ACR of DD patients versus healthy individuals. We also found an association between bad paternal relationships and lower FA in the genu of the corpus callosum in female patients. Alterations in the right ACR suggest that diffusion anisotropy measurement can be used as a quantitative biomarker for DD. Paternal relationships may also affect the brain's microstructure in women with DD.

Joint analysis of ESR lineshapes and 1H NMRD profiles of DOTA-Gd derivatives by means of the slow motion theory

NASA Astrophysics Data System (ADS)

Kruk, D.; Kowalewski, J.; Tipikin, D. S.; Freed, J. H.; Mościcki, M.; Mielczarek, A.; Port, M.

2011-01-01

The "Swedish slow motion theory" [Nilsson and Kowalewski, J. Magn. Reson. 146, 345 (2000)] applied so far to Nuclear Magnetic Relaxation Dispersion (NMRD) profiles for solutions of transition metal ion complexes has been extended to ESR spectral analysis, including in addition g-tensor anisotropy effects. The extended theory has been applied to interpret in a consistent way (within one set of parameters) NMRD profiles and ESR spectra at 95 and 237 GHz for two Gd(III) complexes denoted as P760 and P792 (hydrophilic derivatives of DOTA-Gd, with molecular masses of 5.6 and 6.5 kDa, respectively). The goal is to verify the applicability of the commonly used pseudorotational model of the transient zero field splitting (ZFS). According to this model the transient ZFS is described by a tensor of a constant amplitude, defined in its own principal axes system, which changes its orientation with respect to the laboratory frame according to the isotropic diffusion equation with a characteristic time constant (correlation time) reflecting the time scale of the distortional motion. This unified interpretation of the ESR and NMRD leads to reasonable agreement with the experimental data, indicating that the pseudorotational model indeed captures the essential features of the electron spin dynamics.

[An Improved Spectral Quaternion Interpolation Method of Diffusion Tensor Imaging].

PubMed

Xu, Yonghong; Gao, Shangce; Hao, Xiaofei

2016-04-01

Diffusion tensor imaging(DTI)is a rapid development technology in recent years of magnetic resonance imaging.The diffusion tensor interpolation is a very important procedure in DTI image processing.The traditional spectral quaternion interpolation method revises the direction of the interpolation tensor and can preserve tensors anisotropy,but the method does not revise the size of tensors.The present study puts forward an improved spectral quaternion interpolation method on the basis of traditional spectral quaternion interpolation.Firstly,we decomposed diffusion tensors with the direction of tensors being represented by quaternion.Then we revised the size and direction of the tensor respectively according to different situations.Finally,we acquired the tensor of interpolation point by calculating the weighted average.We compared the improved method with the spectral quaternion method and the Log-Euclidean method by the simulation data and the real data.The results showed that the improved method could not only keep the monotonicity of the fractional anisotropy(FA)and the determinant of tensors,but also preserve the tensor anisotropy at the same time.In conclusion,the improved method provides a kind of important interpolation method for diffusion tensor image processing.

Q-Band Electron-Nuclear Double Resonance Reveals Out-of-Plane Hydrogen Bonds Stabilize an Anionic Ubisemiquinone in Cytochrome bo3 from Escherichia coli.

PubMed

Sun, Chang; Taguchi, Alexander T; Vermaas, Josh V; Beal, Nathan J; O'Malley, Patrick J; Tajkhorshid, Emad; Gennis, Robert B; Dikanov, Sergei A

2016-10-11

The respiratory cytochrome bo 3 ubiquinol oxidase from Escherichia coli has a high-affinity ubiquinone binding site that stabilizes the one-electron reduced ubisemiquinone (SQ H ), which is a transient intermediate during the electron-mediated reduction of O 2 to water. It is known that SQ H is stabilized by two strong hydrogen bonds from R71 and D75 to ubiquinone carbonyl oxygen O1 and weak hydrogen bonds from H98 and Q101 to O4. In this work, SQ H was investigated with orientation-selective Q-band (∼34 GHz) pulsed 1 H electron-nuclear double resonance (ENDOR) spectroscopy on fully deuterated cytochrome (cyt) bo 3 in a H 2 O solvent so that only exchangeable protons contribute to the observed ENDOR spectra. Simulations of the experimental ENDOR spectra provided the principal values and directions of the hyperfine (hfi) tensors for the two strongly coupled H-bond protons (H1 and H2). For H1, the largest principal component of the proton anisotropic hfi tensor T z' = 11.8 MHz, whereas for H2, T z' = 8.6 MHz. Remarkably, the data show that the direction of the H1 H-bond is nearly perpendicular to the quinone plane (∼70° out of plane). The orientation of the second strong hydrogen bond, H2, is out of plane by ∼25°. Equilibrium molecular dynamics simulations on a membrane-embedded model of the cyt bo 3 Q H site show that these H-bond orientations are plausible but do not distinguish which H-bond, from R71 or D75, is nearly perpendicular to the quinone ring. Density functional theory calculations support the idea that the distances and geometries of the H-bonds to the ubiquinone carbonyl oxygens, along with the measured proton anisotropic hfi couplings, are most compatible with an anionic (deprotonated) ubisemiquinone.

Fiber orientation measurements by diffusion tensor imaging improve hydrogen-1 magnetic resonance spectroscopy of intramyocellular lipids in human leg muscles

PubMed Central

Valaparla, Sunil K.; Gao, Feng; Daniele, Giuseppe; Abdul-Ghani, Muhammad; Clarke, Geoffrey D.

2015-01-01

Abstract. Twelve healthy subjects underwent hydrogen-1 magnetic resonance spectroscopy (H1-MRS) acquisition (15×15×15  mm3), diffusion tensor imaging (DTI) with a b-value of 600  s mm−2, and fat-water magnetic resonance imaging (MRI) using the Dixon method. Subject-specific muscle fiber orientation, derived from DTI, was used to estimate the lipid proton spectral chemical shift. Pennation angles were measured as 23.78 deg in vastus lateralis (VL), 17.06 deg in soleus (SO), and 8.49 deg in tibialis anterior (TA) resulting in a chemical shift between extramyocellular lipids (EMCL) and intramyocellular lipids (IMCL) of 0.15, 0.17, and 0.19 ppm, respectively. IMCL concentrations were 8.66±1.24  mmol kg−1, 6.12±0.77  mmol kg−1, and 2.33±0.19  mmol kg−1 in SO, VL, and TA, respectively. Significant differences were observed in IMCL and EMCL pairwise comparisons in SO, VL, and TA (p<0.05). Strong correlations were observed between total fat fractions from H1-MRS and Dixon MRI for VL (r=0.794), SO (r=0.655), and TA (r=0.897). Bland-Altman analysis between fat fractions (FFMRS and FFMRI) showed good agreement with small limits of agreement (LoA): bias=−0.21% (LoA: −1.12% to 0.69%) in VL, bias=0.025% (LoA: −1.28% to 1.33%) in SO, and bias=−0.13% (LoA: −0.74% to 0.47%) in TA. The results of this study demonstrate the variation in muscle fiber orientation and lipid concentrations in these three skeletal muscle types. PMID:26158115

C%2B%2B tensor toolbox user manual.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plantenga, Todd D.; Kolda, Tamara Gibson

2012-04-01

The C++ Tensor Toolbox is a software package for computing tensor decompositions. It is based on the Matlab Tensor Toolbox, and is particularly optimized for sparse data sets. This user manual briefly overviews tensor decomposition mathematics, software capabilities, and installation of the package. Tensors (also known as multidimensional arrays or N-way arrays) are used in a variety of applications ranging from chemometrics to network analysis. The Tensor Toolbox provides classes for manipulating dense, sparse, and structured tensors in C++. The Toolbox compiles into libraries and is intended for use with custom applications written by users.

Comparison of the Cut-and-Paste and Full Moment Tensor Methods for Estimating Earthquake Source Parameters

NASA Astrophysics Data System (ADS)

Templeton, D.; Rodgers, A.; Helmberger, D.; Dreger, D.

2008-12-01

Earthquake source parameters (seismic moment, focal mechanism and depth) are now routinely reported by various institutions and network operators. These parameters are important for seismotectonic and earthquake ground motion studies as well as calibration of moment magnitude scales and model-based earthquake-explosion discrimination. Source parameters are often estimated from long-period three- component waveforms at regional distances using waveform modeling techniques with Green's functions computed for an average plane-layered models. One widely used method is waveform inversion for the full moment tensor (Dreger and Helmberger, 1993). This method (TDMT) solves for the moment tensor elements by performing a linearized inversion in the time-domain that minimizes the difference between the observed and synthetic waveforms. Errors in the seismic velocity structure inevitably arise due to either differences in the true average plane-layered structure or laterally varying structure. The TDMT method can account for errors in the velocity model by applying a single time shift at each station to the observed waveforms to best match the synthetics. Another method for estimating source parameters is the Cut-and-Paste (CAP) method. This method breaks the three-component regional waveforms into five windows: vertical and radial component Pnl; vertical and radial component Rayleigh wave; and transverse component Love waves. The CAP method performs a grid search over double-couple mechanisms and allows the synthetic waveforms for each phase (Pnl, Rayleigh and Love) to shift in time to account for errors in the Green's functions. Different filtering and weighting of the Pnl segment relative to surface wave segments enhances sensitivity to source parameters, however, some bias may be introduced. This study will compare the TDMT and CAP methods in two different regions in order to better understand the advantages and limitations of each method. Firstly, we will consider the northeastern China/Korean Peninsula region where average plane-layered structure is well known and relatively laterally homogenous. Secondly, we will consider the Middle East where crustal and upper mantle structure is laterally heterogeneous due to recent and ongoing tectonism. If time allows we will investigate the efficacy of each method for retrieving source parameters from synthetic data generated using a three-dimensional model of seismic structure of the Middle East, where phase delays are known to arise from path-dependent structure.

Tensor Factorization for Low-Rank Tensor Completion.

PubMed

Zhou, Pan; Lu, Canyi; Lin, Zhouchen; Zhang, Chao

2018-03-01

Recently, a tensor nuclear norm (TNN) based method was proposed to solve the tensor completion problem, which has achieved state-of-the-art performance on image and video inpainting tasks. However, it requires computing tensor singular value decomposition (t-SVD), which costs much computation and thus cannot efficiently handle tensor data, due to its natural large scale. Motivated by TNN, we propose a novel low-rank tensor factorization method for efficiently solving the 3-way tensor completion problem. Our method preserves the low-rank structure of a tensor by factorizing it into the product of two tensors of smaller sizes. In the optimization process, our method only needs to update two smaller tensors, which can be more efficiently conducted than computing t-SVD. Furthermore, we prove that the proposed alternating minimization algorithm can converge to a Karush-Kuhn-Tucker point. Experimental results on the synthetic data recovery, image and video inpainting tasks clearly demonstrate the superior performance and efficiency of our developed method over state-of-the-arts including the TNN and matricization methods.

Similar Tensor Arrays - A Framework for Storage of Tensor Array Data

NASA Astrophysics Data System (ADS)

Brun, Anders; Martin-Fernandez, Marcos; Acar, Burak; Munoz-Moreno, Emma; Cammoun, Leila; Sigfridsson, Andreas; Sosa-Cabrera, Dario; Svensson, Björn; Herberthson, Magnus; Knutsson, Hans

This chapter describes a framework for storage of tensor array data, useful to describe regularly sampled tensor fields. The main component of the framework, called Similar Tensor Array Core (STAC), is the result of a collaboration between research groups within the SIMILAR network of excellence. It aims to capture the essence of regularly sampled tensor fields using a minimal set of attributes and can therefore be used as a “greatest common divisor” and interface between tensor array processing algorithms. This is potentially useful in applied fields like medical image analysis, in particular in Diffusion Tensor MRI, where misinterpretation of tensor array data is a common source of errors. By promoting a strictly geometric perspective on tensor arrays, with a close resemblance to the terminology used in differential geometry, (STAC) removes ambiguities and guides the user to define all necessary information. In contrast to existing tensor array file formats, it is minimalistic and based on an intrinsic and geometric interpretation of the array itself, without references to other coordinate systems.

Electromagnetic stress tensor for an amorphous metamaterial medium

NASA Astrophysics Data System (ADS)

Wang, Neng; Wang, Shubo; Ng, Jack

2018-03-01

We analytically and numerically investigated the internal optical forces exerted by an electromagnetic wave inside an amorphous metamaterial medium. We derived, by using the principle of virtual work, the Helmholtz stress tensor, which takes into account the electrostriction effect. Several examples of amorphous media are considered, and different electromagnetic stress tensors, such as the Einstein-Laub tensor and Minkowski tensor, are also compared. It is concluded that the Helmholtz stress tensor is the appropriate tensor for such systems.

Tensor Toolbox for MATLAB v. 3.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kola, Tamara; Bader, Brett W.; Acar Ataman, Evrim NMN

Tensors (also known as multidimensional arrays or N-way arrays) are used in a variety of applications ranging from chemometrics to network analysis. The Tensor Toolbox provides classes for manipulating dense, sparse, and structured tensors using MATLAB's object-oriented features. It also provides algorithms for tensor decomposition and factorization, algorithms for computing tensor eigenvalues, and methods for visualization of results.

Diffusion Tensor Image Registration Using Hybrid Connectivity and Tensor Features

PubMed Central

Wang, Qian; Yap, Pew-Thian; Wu, Guorong; Shen, Dinggang

2014-01-01

Most existing diffusion tensor imaging (DTI) registration methods estimate structural correspondences based on voxelwise matching of tensors. The rich connectivity information that is given by DTI, however, is often neglected. In this article, we propose to integrate complementary information given by connectivity features and tensor features for improved registration accuracy. To utilize connectivity information, we place multiple anchors representing different brain anatomies in the image space, and define the connectivity features for each voxel as the geodesic distances from all anchors to the voxel under consideration. The geodesic distance, which is computed in relation to the tensor field, encapsulates information of brain connectivity. We also extract tensor features for every voxel to reflect the local statistics of tensors in its neighborhood. We then combine both connectivity features and tensor features for registration of tensor images. From the images, landmarks are selected automatically and their correspondences are determined based on their connectivity and tensor feature vectors. The deformation field that deforms one tensor image to the other is iteratively estimated and optimized according to the landmarks and their associated correspondences. Experimental results show that, by using connectivity features and tensor features simultaneously, registration accuracy is increased substantially compared with the cases using either type of features alone. PMID:24293159

Spherical Tensor Calculus for Local Adaptive Filtering

NASA Astrophysics Data System (ADS)

Reisert, Marco; Burkhardt, Hans

In 3D image processing tensors play an important role. While rank-1 and rank-2 tensors are well understood and commonly used, higher rank tensors are rare. This is probably due to their cumbersome rotation behavior which prevents a computationally efficient use. In this chapter we want to introduce the notion of a spherical tensor which is based on the irreducible representations of the 3D rotation group. In fact, any ordinary cartesian tensor can be decomposed into a sum of spherical tensors, while each spherical tensor has a quite simple rotation behavior. We introduce so called tensorial harmonics that provide an orthogonal basis for spherical tensor fields of any rank. It is just a generalization of the well known spherical harmonics. Additionally we propose a spherical derivative which connects spherical tensor fields of different degree by differentiation. Based on the proposed theory we present two applications. We propose an efficient algorithm for dense tensor voting in 3D, which makes use of tensorial harmonics decomposition of the tensor-valued voting field. In this way it is possible to perform tensor voting by linear-combinations of convolutions in an efficient way. Secondly, we propose an anisotropic smoothing filter that uses a local shape and orientation adaptive filter kernel which can be computed efficiently by the use spherical derivatives.

Binding Isotherms and Time Courses Readily from Magnetic Resonance.

PubMed

Xu, Jia; Van Doren, Steven R

2016-08-16

Evidence is presented that binding isotherms, simple or biphasic, can be extracted directly from noninterpreted, complex 2D NMR spectra using principal component analysis (PCA) to reveal the largest trend(s) across the series. This approach renders peak picking unnecessary for tracking population changes. In 1:1 binding, the first principal component captures the binding isotherm from NMR-detected titrations in fast, slow, and even intermediate and mixed exchange regimes, as illustrated for phospholigand associations with proteins. Although the sigmoidal shifts and line broadening of intermediate exchange distorts binding isotherms constructed conventionally, applying PCA directly to these spectra along with Pareto scaling overcomes the distortion. Applying PCA to time-domain NMR data also yields binding isotherms from titrations in fast or slow exchange. The algorithm readily extracts from magnetic resonance imaging movie time courses such as breathing and heart rate in chest imaging. Similarly, two-step binding processes detected by NMR are easily captured by principal components 1 and 2. PCA obviates the customary focus on specific peaks or regions of images. Applying it directly to a series of complex data will easily delineate binding isotherms, equilibrium shifts, and time courses of reactions or fluctuations.

Principal pitch of frequency-modulated tones with asymmetrical modulation waveform: a comparison of models.

PubMed

Etchemendy, Pablo E; Eguia, Manuel C; Mesz, Bruno

2014-03-01

In this work, the overall perceived pitch (principal pitch) of pure tones modulated in frequency with an asymmetric waveform is studied. The dependence of the principal pitch on the degree of asymmetric modulation was obtained from a psychophysical experiment. The modulation waveform consisted of a flat portion of constant frequency and two linear segments forming a peak. Consistent with previous results, significant pitch shifts with respect to the time-averaged geometric mean were observed. The direction of the shifts was always toward the flat portion of the modulation. The results from the psychophysical experiment, along with those obtained from previously reported studies, were compared with the predictions of six models of pitch perception proposed in the literature. Even though no single model was able to predict accurately the perceived pitch for all experiments, there were two models that give robust predictions that are within the range of acceptable tuning of modulated tones for almost all the cases. Both models point to the existence of an underlying "stability sensitive" mechanism for the computation of pitch that gives more weight to the portion of the stimuli where the frequency is changing more slowly.

The Chern-Simons Current in Systems of DNA-RNA Transcriptions

NASA Astrophysics Data System (ADS)

Capozziello, Salvatore; Pincak, Richard; Kanjamapornkul, Kabin; Saridakis, Emmanuel N.

2018-04-01

A Chern-Simons current, coming from ghost and anti-ghost fields of supersymmetry theory, can be used to define a spectrum of gene expression in new time series data where a spinor field, as alternative representation of a gene, is adopted instead of using the standard alphabet sequence of bases $A, T, C, G, U$. After a general discussion on the use of supersymmetry in biological systems, we give examples of the use of supersymmetry for living organism, discuss the codon and anti-codon ghost fields and develop an algebraic construction for the trash DNA, the DNA area which does not seem active in biological systems. As a general result, all hidden states of codon can be computed by Chern-Simons 3 forms. Finally, we plot a time series of genetic variations of viral glycoprotein gene and host T-cell receptor gene by using a gene tensor correlation network related to the Chern-Simons current. An empirical analysis of genetic shift, in host cell receptor genes with separated cluster of gene and genetic drift in viral gene, is obtained by using a tensor correlation plot over time series data derived as the empirical mode decomposition of Chern-Simons current.

Bio-image warehouse system: concept and implementation of a diagnosis-based data warehouse for advanced imaging modalities in neuroradiology.

PubMed

Minati, L; Ghielmetti, F; Ciobanu, V; D'Incerti, L; Maccagnano, C; Bizzi, A; Bruzzone, M G

2007-03-01

Advanced neuroimaging techniques, such as functional magnetic resonance imaging (fMRI), chemical shift spectroscopy imaging (CSI), diffusion tensor imaging (DTI), and perfusion-weighted imaging (PWI) create novel challenges in terms of data storage and management: huge amounts of raw data are generated, the results of analysis may depend on the software and settings that have been used, and most often intermediate files are inherently not compliant with the current DICOM (digital imaging and communication in medicine) standard, as they contain multidimensional complex and tensor arrays and various other types of data structures. A software architecture, referred to as Bio-Image Warehouse System (BIWS), which can be used alongside a radiology information system/picture archiving and communication system (RIS/PACS) system to store neuroimaging data for research purposes, is presented. The system architecture is conceived with the purpose of enabling to query by diagnosis according to a predefined two-layered classification taxonomy. The operational impact of the system and the time needed to get acquainted with the web-based interface and with the taxonomy are found to be limited. The development of modules enabling automated creation of statistical templates is proposed.

Susceptibility-Weighted Imaging and Quantitative Susceptibility Mapping in the Brain

PubMed Central

Liu, Chunlei; Li, Wei; Tong, Karen A.; Yeom, Kristen W.; Kuzminski, Samuel

2015-01-01

Susceptibility-weighted imaging (SWI) is a magnetic resonance imaging (MRI) technique that enhances image contrast by using the susceptibility differences between tissues. It is created by combining both magnitude and phase in the gradient echo data. SWI is sensitive to both paramagnetic and diamagnetic substances which generate different phase shift in MRI data. SWI images can be displayed as a minimum intensity projection that provides high resolution delineation of the cerebral venous architecture, a feature that is not available in other MRI techniques. As such, SWI has been widely applied to diagnose various venous abnormalities. SWI is especially sensitive to deoxygenated blood and intracranial mineral deposition and, for that reason, has been applied to image various pathologies including intracranial hemorrhage, traumatic brain injury, stroke, neoplasm, and multiple sclerosis. SWI, however, does not provide quantitative measures of magnetic susceptibility. This limitation is currently being addressed with the development of quantitative susceptibility mapping (QSM) and susceptibility tensor imaging (STI). While QSM treats susceptibility as isotropic, STI treats susceptibility as generally anisotropic characterized by a tensor quantity. This article reviews the basic principles of SWI, its clinical and research applications, the mechanisms governing brain susceptibility properties, and its practical implementation, with a focus on brain imaging. PMID:25270052

The viscoelastic behavior of the principal compliance matrix of a unidirectional graphite/epoxy composite

NASA Technical Reports Server (NTRS)

Morris, D. H.; Yeow, Y. T.

1979-01-01

The time-temperature response of the principal compliances of a unidirectional graphite/epoxy composite was determined. It is shown that two components of the compliance matrix are time and temperature independent and that the compliance matrix is symmetric for the viscoelastic composite. The time-temperature superposition principle is used to determine shift factors which are independent of fiber orientation, for fiber angles that vary from 10 D to 90 D with respect to the load direction.

SHIFTING THE CARBON BALANCE. (R825157)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

An analytics of electricity consumption characteristics based on principal component analysis

NASA Astrophysics Data System (ADS)

Feng, Junshu

2018-02-01

Abstract . More detailed analysis of the electricity consumption characteristics can make demand side management (DSM) much more targeted. In this paper, an analytics of electricity consumption characteristics based on principal component analysis (PCA) is given, which the PCA method can be used in to extract the main typical characteristics of electricity consumers. Then, electricity consumption characteristics matrix is designed, which can make a comparison of different typical electricity consumption characteristics between different types of consumers, such as industrial consumers, commercial consumers and residents. In our case study, the electricity consumption has been mainly divided into four characteristics: extreme peak using, peak using, peak-shifting using and others. Moreover, it has been found that industrial consumers shift their peak load often, meanwhile commercial and residential consumers have more peak-time consumption. The conclusions can provide decision support of DSM for the government and power providers.

125Te NMR shielding and optoelectronic spectra in XTe3O8 (X = Ti, Zr, Sn and Hf) compounds: Ab initio calculations

NASA Astrophysics Data System (ADS)

Bashi, M.; Rahnamaye Aliabad, H. A.; Mowlavi, A. A.; Ahmad, Iftikhar

2017-11-01

We have calculated the NMR shielding, structural properties and optoelectronic spectra of XTe3O8 (X = Ti, Zr, Sn and Hf) compounds. The full potential linearized augmented plane wave (FP-LAPW) method and the modified Becke-Johnson (mBJ) are used by density functional theory schemes. The calculated shielding and measured shifts are arranged in a straight line and the tensors of magnetic shielding have a low symmetry and the shielding along the x direction is greater than the y and z directions. Obtained results show that the X ions have the most important influence on the 125Te chemical shift. Calculated chemical shielding components (σii) decrease from Ti to Sn then increases from Sn to Hf so that these behaviors are vice versa for 125Te isotropic chemical shift (δiso). Density of states spectra show that the X-p and d states play key role in the optical and NMR calculations. Optical results illustrate that there is a direct relation between the chemical shielding components for Te atom and the static dielectric function, refractive index and Plasmon energies.

Use of Circadian Lighting System to improve night shift alertness and performance of NRC Headquarters Operations Officers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, T.L.; Morisseau, D.; Murphy, N.M.

1995-04-01

The Nuclear Regulatory Commission`s (NRC) Headquarters Operations Officers (HOOs) receive and respond to events reported in the nuclear industry on a 24-hour basis. The HOOs have reported reduced alertness on the night shift, leading to a potential deterioration in their on-shift cognitive performance during the early morning hours. For some HOOs, maladaptation to the night shift was also reported to be the principal cause of: (a) reduced alertness during the commute to and from work, (b) poor sleep quality, and (c) personal lifestyle problems. ShiftWork Systems, Inc. (SWS) designed and installed a Circadian Lighting System (CLS) at both the Bethesdamore » and Rockville HOO stations with the goal of facilitating the HOOs physiological adjustment to their night shift schedules. The data indicate the following findings: less subjective fatigue on night shifts; improved night shift alertness and mental performance; higher HOO confidence in their ability to assess event reports; longer, deeper and more restorative day sleep after night duty shifts; swifter adaptation to night work; and a safer commute, particularly for those with extensive drives.« less

Geographic variation in Pacific herring growth in response to regime shifts in the North Pacific Ocean

NASA Astrophysics Data System (ADS)

Ito, Shin-ichi; Rose, Kenneth A.; Megrey, Bernard A.; Schweigert, Jake; Hay, Douglas; Werner, Francisco E.; Aita, Maki Noguchi

2015-11-01

Pacific herring populations at eight North Pacific Rim locations were simulated to compare basin-wide geographic variations in age-specific growth due to environmental influences on marine productivity and population-specific responses to regime shifts. Temperature and zooplankton abundance from a three-dimensional lower-trophic ecosystem model (NEMURO: North Pacific Ecosystem Model for Understanding Regional Oceanography) simulation from 1948 to 2002 were used as inputs to a herring bioenergetics growth model. Herring populations from California, the west coast of Vancouver Island (WCVI), Prince William Sound (PWS), Togiak Alaska, the western Bering Sea (WBS), the Sea of Okhotsk (SO), Sakhalin, and Peter the Great Bay (PGB) were examined. The half-saturation coefficients of herring feeding were calibrated to climatological conditions at each of the eight locations to reproduce averaged size-at-age data. The depth of averaging used for water temperature and zooplankton, and the maximum consumption rate parameter, were made specific to each location. Using the calibrated half-saturation coefficients, the 1948-2002 period was then simulated using daily values of water temperature and zooplankton densities interpolated from monthly model output. To detect regime shifts in simulated temperatures, zooplankton and herring growth rates, we applied sequential t-test analyses on the 54 years of hindcast simulation values. The detected shifts of herring age-5 growth showed closest match (69%) to the regime shift years (1957/58, 1970/71, 1976/77, 1988/89, 1998/99). We explored relationships among locations using cluster and principal component analyses. The first principal component of water temperature showed good correspondence to the Pacific Decadal Oscillation and all zooplankton groups showed a pan-Pacific decrease after the 1976/77 regime shift. However, the first principal component of herring growth rate showed decreased growth at the SO, PWS, WCVI and California locations and increased growth at the Sakhalin, WBS and Togiak locations after 1977. The SO location belonged to the same cluster as the location in with the eastern North Pacific. The calibrated half-saturation coefficients affected the degree to which growth was sensitive to interannual variation in water temperature versus zooplankton. For example, the half-saturation values for the SO location resulted in very efficient feeding that shifted the sensitivity of herring growth from food to temperature. The model results demonstrate how geographic specificity of bioenergetics parameters, coupled with location-specific variation in temperature and food, can combine to determine local and regional responses of fish growth to climate forcing.

Alternatives for jet engine control

NASA Technical Reports Server (NTRS)

Sain, M. K.

1983-01-01

Tensor model order reduction, recursive tensor model identification, input design for tensor model identification, software development for nonlinear feedback control laws based upon tensors, and development of the CATNAP software package for tensor modeling, identification and simulation were studied. The last of these are discussed.

Adaptive momentum management for the dual keel Space Station

NASA Technical Reports Server (NTRS)

Hopkins, M.; Hahn, E.

1987-01-01

The report discusses momentum management for a large space structure with the structure selected configuration being the Initial Orbital Configuration of the dual-keel Space Station. The external torques considered were gravity gradient and aerodynamic torques. The goal of the momentum management scheme developed is to remove the bias components of the external torques and center the cyclic components of the stored angular momentum. The scheme investigated is adaptive to uncertainties of the inertia tensor and requires only approximate knowledge of principal moments of inertia. Computational requirements are minimal and should present no implementation problem in a flight-type computer. The method proposed is shown to be effective in the presence of attitude control bandwidths as low as 0.01 radian/sec.

Regional flow simulation in fractured aquifers using stress-dependent parameters.

PubMed

Preisig, Giona; Joel Cornaton, Fabien; Perrochet, Pierre

2012-01-01

A model function relating effective stress to fracture permeability is developed from Hooke's law, implemented in the tensorial form of Darcy's law, and used to evaluate discharge rates and pressure distributions at regional scales. The model takes into account elastic and statistical fracture parameters, and is able to simulate real stress-dependent permeabilities from laboratory to field studies. This modeling approach gains in phenomenology in comparison to the classical ones because the permeability tensors may vary in both strength and principal directions according to effective stresses. Moreover this method allows evaluation of the fracture porosity changes, which are then translated into consolidation of the medium. © 2011, The Author(s). Ground Water © 2011, National Ground Water Association.

An Ap-Structure with Finslerian Flavor I:. the Principal Idea

NASA Astrophysics Data System (ADS)

Wanas, M. I.

A geometric structure (FAP-structure), having both absolute parallelism and Finsler properties, is constructed. The building blocks of this structure are assumed to be functions of position and direction. A nonlinear connection emerges naturally and is defined in terms of the building blocks of the structure. Two linear connections, one of Berwald type and the other of the Cartan type, are defined using the nonlinear connection of the FAP. Both linear connections are nonsymmetric and consequently admit torsion. A metric tensor is defined in terms of the building blocks of the structure. The condition for this metric to be a Finslerian one is obtained. Also, the condition for an FAP-space to be an AP-one is given.

Geodesic-loxodromes for diffusion tensor interpolation and difference measurement.

PubMed

Kindlmann, Gordon; Estépar, Raúl San José; Niethammer, Marc; Haker, Steven; Westin, Carl-Fredrik

2007-01-01

In algorithms for processing diffusion tensor images, two common ingredients are interpolating tensors, and measuring the distance between them. We propose a new class of interpolation paths for tensors, termed geodesic-loxodromes, which explicitly preserve clinically important tensor attributes, such as mean diffusivity or fractional anisotropy, while using basic differential geometry to interpolate tensor orientation. This contrasts with previous Riemannian and Log-Euclidean methods that preserve the determinant. Path integrals of tangents of geodesic-loxodromes generate novel measures of over-all difference between two tensors, and of difference in shape and in orientation.

Ultrabaric relativistic superfluids

NASA Astrophysics Data System (ADS)

Papini, G.; Weiss, M.

1985-09-01

Ultrabaric superfluid solutions are obtained for Einstein's equations to examine the possibility of the existence of superluminal sound speeds. The discussion is restricted only by requiring the energy-momentum tensor and the equation of state of matter to be represented by full relativistic equations. Only a few universes are known to satisfy the conditions, and those exhibit tension and are inflationary. Superluminal sound velocities are shown, therefore, to be possible for the interior Schwarzchild metric, which has been used to explain the red shift of quasars, and the Stephiani solution (1967). The latter indicates repeated transitions between superluminal and subliminal sound velocities in the hyperbaric superfluid of the early universe.

Visualizing second order tensor fields with hyperstreamlines

NASA Technical Reports Server (NTRS)

Delmarcelle, Thierry; Hesselink, Lambertus

1993-01-01

Hyperstreamlines are a generalization to second order tensor fields of the conventional streamlines used in vector field visualization. As opposed to point icons commonly used in visualizing tensor fields, hyperstreamlines form a continuous representation of the complete tensor information along a three-dimensional path. This technique is useful in visulaizing both symmetric and unsymmetric three-dimensional tensor data. Several examples of tensor field visualization in solid materials and fluid flows are provided.

A Local Fast Marching-Based Diffusion Tensor Image Registration Algorithm by Simultaneously Considering Spatial Deformation and Tensor Orientation

PubMed Central

Xue, Zhong; Li, Hai; Guo, Lei; Wong, Stephen T.C.

2010-01-01

It is a key step to spatially align diffusion tensor images (DTI) to quantitatively compare neural images obtained from different subjects or the same subject at different timepoints. Different from traditional scalar or multi-channel image registration methods, tensor orientation should be considered in DTI registration. Recently, several DTI registration methods have been proposed in the literature, but deformation fields are purely dependent on the tensor features not the whole tensor information. Other methods, such as the piece-wise affine transformation and the diffeomorphic non-linear registration algorithms, use analytical gradients of the registration objective functions by simultaneously considering the reorientation and deformation of tensors during the registration. However, only relatively local tensor information such as voxel-wise tensor-similarity, is utilized. This paper proposes a new DTI image registration algorithm, called local fast marching (FM)-based simultaneous registration. The algorithm not only considers the orientation of tensors during registration but also utilizes the neighborhood tensor information of each voxel to drive the deformation, and such neighborhood tensor information is extracted from a local fast marching algorithm around the voxels of interest. These local fast marching-based tensor features efficiently reflect the diffusion patterns around each voxel within a spherical neighborhood and can capture relatively distinctive features of the anatomical structures. Using simulated and real DTI human brain data the experimental results show that the proposed algorithm is more accurate compared with the FA-based registration and is more efficient than its counterpart, the neighborhood tensor similarity-based registration. PMID:20382233

Full-field stress determination in photoelasticity with phase shifting technique

NASA Astrophysics Data System (ADS)

Guo, Enhai; Liu, Yonggang; Han, Yongsheng; Arola, Dwayne; Zhang, Dongsheng

2018-04-01

Photoelasticity is an effective method for evaluating the stress and its spatial variations within a stressed body. In the present study, a method to determine the stress distribution by means of phase shifting and a modified shear-difference is proposed. First, the orientation of the first principal stress and the retardation between the principal stresses are determined in the full-field through phase shifting. Then, through bicubic interpolation and derivation of a modified shear-difference method, the internal stress is calculated from the point with a free boundary along its normal direction. A method to reduce integration error in the shear difference scheme is proposed and compared to the existing methods; the integration error is reduced when using theoretical photoelastic parameters to calculate the stress component with the same points. Results show that when the value of Δx/Δy approaches one, the error is minimum, and although the interpolation error is inevitable, it has limited influence on the accuracy of the result. Finally, examples are presented for determining the stresses in a circular plate and ring subjected to diametric loading. Results show that the proposed approach provides a complete solution for determining the full-field stresses in photoelastic models.

Antisymmetric tensor generalizations of affine vector fields.

PubMed

Houri, Tsuyoshi; Morisawa, Yoshiyuki; Tomoda, Kentaro

2016-02-01

Tensor generalizations of affine vector fields called symmetric and antisymmetric affine tensor fields are discussed as symmetry of spacetimes. We review the properties of the symmetric ones, which have been studied in earlier works, and investigate the properties of the antisymmetric ones, which are the main theme in this paper. It is shown that antisymmetric affine tensor fields are closely related to one-lower-rank antisymmetric tensor fields which are parallelly transported along geodesics. It is also shown that the number of linear independent rank- p antisymmetric affine tensor fields in n -dimensions is bounded by ( n + 1)!/ p !( n - p )!. We also derive the integrability conditions for antisymmetric affine tensor fields. Using the integrability conditions, we discuss the existence of antisymmetric affine tensor fields on various spacetimes.

Diffusion tensor analysis with invariant gradients and rotation tangents.

PubMed

Kindlmann, Gordon; Ennis, Daniel B; Whitaker, Ross T; Westin, Carl-Fredrik

2007-11-01

Guided by empirically established connections between clinically important tissue properties and diffusion tensor parameters, we introduce a framework for decomposing variations in diffusion tensors into changes in shape and orientation. Tensor shape and orientation both have three degrees-of-freedom, spanned by invariant gradients and rotation tangents, respectively. As an initial demonstration of the framework, we create a tunable measure of tensor difference that can selectively respond to shape and orientation. Second, to analyze the spatial gradient in a tensor volume (a third-order tensor), our framework generates edge strength measures that can discriminate between different neuroanatomical boundaries, as well as creating a novel detector of white matter tracts that are adjacent yet distinctly oriented. Finally, we apply the framework to decompose the fourth-order diffusion covariance tensor into individual and aggregate measures of shape and orientation covariance, including a direct approximation for the variance of tensor invariants such as fractional anisotropy.

Real-time object recognition in multidimensional images based on joined extended structural tensor and higher-order tensor decomposition methods

NASA Astrophysics Data System (ADS)

Cyganek, Boguslaw; Smolka, Bogdan

2015-02-01

In this paper a system for real-time recognition of objects in multidimensional video signals is proposed. Object recognition is done by pattern projection into the tensor subspaces obtained from the factorization of the signal tensors representing the input signal. However, instead of taking only the intensity signal the novelty of this paper is first to build the Extended Structural Tensor representation from the intensity signal that conveys information on signal intensities, as well as on higher-order statistics of the input signals. This way the higher-order input pattern tensors are built from the training samples. Then, the tensor subspaces are built based on the Higher-Order Singular Value Decomposition of the prototype pattern tensors. Finally, recognition relies on measurements of the distance of a test pattern projected into the tensor subspaces obtained from the training tensors. Due to high-dimensionality of the input data, tensor based methods require high memory and computational resources. However, recent achievements in the technology of the multi-core microprocessors and graphic cards allows real-time operation of the multidimensional methods as is shown and analyzed in this paper based on real examples of object detection in digital images.

Direct detection and characterization of bioinorganic peroxo moieties in a vanadium complex by 17O solid-state NMR and density functional theory.

PubMed

Gupta, Rupal; Stringer, John; Struppe, Jochem; Rehder, Dieter; Polenova, Tatyana

2018-07-01

Electronic and structural properties of short-lived metal-peroxido complexes, which are key intermediates in many enzymatic reactions, are not fully understood. While detected in various enzymes, their catalytic properties remain elusive because of their transient nature, making them difficult to study spectroscopically. We integrated 17 O solid-state NMR and density functional theory (DFT) to directly detect and characterize the peroxido ligand in a bioinorganic V(V) complex mimicking intermediates non-heme vanadium haloperoxidases. 17 O chemical shift and quadrupolar tensors, measured by solid-state NMR spectroscopy, probe the electronic structure of the peroxido ligand and its interaction with the metal. DFT analysis reveals the unusually large chemical shift anisotropy arising from the metal orbitals contributing towards the magnetic shielding of the ligand. The results illustrate the power of an integrated approach for studies of oxygen centers in enzyme reaction intermediates. Copyright © 2018 Elsevier Inc. All rights reserved.

Sivers and Boer-Mulders observables from lattice QCD.

DOE Office of Scientific and Technical Information (OSTI.GOV)

B.U. Musch, Ph. Hagler, M. Engelhardt, J.W. Negele, A. Schafer

We present a first calculation of transverse momentum dependent nucleon observables in dynamical lattice QCD employing non-local operators with staple-shaped, 'process-dependent' Wilson lines. The use of staple-shaped Wilson lines allows us to link lattice simulations to TMD effects determined from experiment, and in particular to access non-universal, naively time-reversal odd TMD observables. We present and discuss results for the generalized Sivers and Boer-Mulders transverse momentum shifts for the SIDIS and DY cases. The effect of staple-shaped Wilson lines on T-even observables is studied for the generalized tensor charge and a generalized transverse shift related to the worm gear function g{submore » 1}T. We emphasize the dependence of these observables on the staple extent and the Collins-Soper evolution parameter. Our numerical calculations use an n{sub f} = 2+1 mixed action scheme with domain wall valence fermions on an Asqtad sea and pion masses 369 MeV as well as 518 MeV.« less

Tensoral for post-processing users and simulation authors

NASA Technical Reports Server (NTRS)

Dresselhaus, Eliot

1993-01-01

The CTR post-processing effort aims to make turbulence simulations and data more readily and usefully available to the research and industrial communities. The Tensoral language, which provides the foundation for this effort, is introduced here in the form of a user's guide. The Tensoral user's guide is presented in two main sections. Section one acts as a general introduction and guides database users who wish to post-process simulation databases. Section two gives a brief description of how database authors and other advanced users can make simulation codes and/or the databases they generate available to the user community via Tensoral database back ends. The two-part structure of this document conforms to the two-level design structure of the Tensoral language. Tensoral has been designed to be a general computer language for performing tensor calculus and statistics on numerical data. Tensoral's generality allows it to be used for stand-alone native coding of high-level post-processing tasks (as described in section one of this guide). At the same time, Tensoral's specialization to a minute task (namely, to numerical tensor calculus and statistics) allows it to be easily embedded into applications written partly in Tensoral and partly in other computer languages (here, C and Vectoral). Embedded Tensoral, aimed at advanced users for more general coding (e.g. of efficient simulations, for interfacing with pre-existing software, for visualization, etc.), is described in section two of this guide.

Automatic deformable diffusion tensor registration for fiber population analysis.

PubMed

Irfanoglu, M O; Machiraju, R; Sammet, S; Pierpaoli, C; Knopp, M V

2008-01-01

In this work, we propose a novel method for deformable tensor-to-tensor registration of Diffusion Tensor Images. Our registration method models the distances in between the tensors with Geode-sic-Loxodromes and employs a version of Multi-Dimensional Scaling (MDS) algorithm to unfold the manifold described with this metric. Defining the same shape properties as tensors, the vector images obtained through MDS are fed into a multi-step vector-image registration scheme and the resulting deformation fields are used to reorient the tensor fields. Results on brain DTI indicate that the proposed method is very suitable for deformable fiber-to-fiber correspondence and DTI-atlas construction.

Word Associations and the Development of Lexical Memory

ERIC Educational Resources Information Center

Petrey, Sandy

1977-01-01

Endel Tulving's distinction between "episodic" and "semantic" memory defines age differences in word association norms more comprehensively than the usual syntactic classifications. As subjects mature the principal development is an episodic-semantic shift. Young children associate primarily with the stimulus' perceived…

Our School's Vital Mission.

ERIC Educational Resources Information Center

Vershlovskii, S. G.

1999-01-01

Provides information on night school, also called shift school. States that night school accommodates the rehabilitation of young people. Questions whether it has the capabilities that would make it a rehabilitative educational institution. Examines the activities of night school to determine its principal mission. (CMK)

Shifting Roles and Responsibilities to Support Mathematical Understanding

ERIC Educational Resources Information Center

Hansen, Pia; Mathern, Donna

2008-01-01

This article describes the journey that one elementary school took in examining the roles and responsibilities of the principal, teachers, students, and school environment in supporting mathematical understanding as described by the NCTM Standards. (Contains 2 tables and a bibliography.)

Leveraging Human and Fiscal Resources for School Improvement.

ERIC Educational Resources Information Center

Kelley, Carolyn

1999-01-01

Critiques "Handbook" chapters on achieving educational accountability and managing resources for school improvement. Accountability and finance research have shifted focus from resource allocation to organizational results. Principal-agent, expectancy, and risk theories provide lenses for viewing accountability. Research on how these…

Sparse alignment for robust tensor learning.

PubMed

Lai, Zhihui; Wong, Wai Keung; Xu, Yong; Zhao, Cairong; Sun, Mingming

2014-10-01

Multilinear/tensor extensions of manifold learning based algorithms have been widely used in computer vision and pattern recognition. This paper first provides a systematic analysis of the multilinear extensions for the most popular methods by using alignment techniques, thereby obtaining a general tensor alignment framework. From this framework, it is easy to show that the manifold learning based tensor learning methods are intrinsically different from the alignment techniques. Based on the alignment framework, a robust tensor learning method called sparse tensor alignment (STA) is then proposed for unsupervised tensor feature extraction. Different from the existing tensor learning methods, L1- and L2-norms are introduced to enhance the robustness in the alignment step of the STA. The advantage of the proposed technique is that the difficulty in selecting the size of the local neighborhood can be avoided in the manifold learning based tensor feature extraction algorithms. Although STA is an unsupervised learning method, the sparsity encodes the discriminative information in the alignment step and provides the robustness of STA. Extensive experiments on the well-known image databases as well as action and hand gesture databases by encoding object images as tensors demonstrate that the proposed STA algorithm gives the most competitive performance when compared with the tensor-based unsupervised learning methods.

Tensor-GMRES method for large sparse systems of nonlinear equations

NASA Technical Reports Server (NTRS)

Feng, Dan; Pulliam, Thomas H.

1994-01-01

This paper introduces a tensor-Krylov method, the tensor-GMRES method, for large sparse systems of nonlinear equations. This method is a coupling of tensor model formation and solution techniques for nonlinear equations with Krylov subspace projection techniques for unsymmetric systems of linear equations. Traditional tensor methods for nonlinear equations are based on a quadratic model of the nonlinear function, a standard linear model augmented by a simple second order term. These methods are shown to be significantly more efficient than standard methods both on nonsingular problems and on problems where the Jacobian matrix at the solution is singular. A major disadvantage of the traditional tensor methods is that the solution of the tensor model requires the factorization of the Jacobian matrix, which may not be suitable for problems where the Jacobian matrix is large and has a 'bad' sparsity structure for an efficient factorization. We overcome this difficulty by forming and solving the tensor model using an extension of a Newton-GMRES scheme. Like traditional tensor methods, we show that the new tensor method has significant computational advantages over the analogous Newton counterpart. Consistent with Krylov subspace based methods, the new tensor method does not depend on the factorization of the Jacobian matrix. As a matter of fact, the Jacobian matrix is never needed explicitly.

A theoretical case study of type I and type II beta-turns.

PubMed

Czinki, Eszter; Császár, Attila G; Perczel, András

2003-03-03

NMR chemical shielding anisotropy tensors have been computed by employing a medium size basis set and the GIAO-DFT(B3LYP) formalism of electronic structure theory for all of the atoms of type I and type II beta-turn models. The models contain all possible combinations of the amino acid residues Gly, Ala, Val, and Ser, with all possible side-chain orientations where applicable in a dipeptide. The several hundred structures investigated contain either constrained or optimized phi, psi, and chi dihedral angles. A statistical analysis of the resulting large database was performed and multidimensional (2D and 3D) chemical-shift/chemical-shift plots were generated. The (1)H(alpha-13)C(alpha), (13)C(alpha-1)H(alpha-13)C(beta), and (13)C(alpha-1)H(alpha-13)C' 2D and 3D plots have the notable feature that the conformers clearly cluster in distinct regions. This allows straightforward identification of the backbone and side-chain conformations of the residues forming beta-turns. Chemical shift calculations on larger For-(L-Ala)(n)-NH(2) (n=4, 6, 8) models, containing a single type I or type II beta-turn, prove that the simple models employed are adequate. A limited number of chemical shift calculations performed at the highly correlated CCSD(T) level prove the adequacy of the computational method chosen. For all nuclei, statistically averaged theoretical and experimental shifts taken from the BioMagnetic Resonance Bank (BMRB) exhibit good correlation. These results confirm and extend our previous findings that chemical shift information from selected multiple-pulse NMR experiments could be employed directly to extract folding information for polypeptides and proteins.

Surface‐wave Green’s tensors in the near field

USGS Publications Warehouse

Haney, Matt; Nakahara, Hisashi

2014-01-01

We demonstrate the connection between theoretical expressions for the correlation of ambient noise Rayleigh and Love waves and the exact surface‐wave Green’s tensors for a point force. The surface‐wave Green’s tensors are well known in the far‐field limit. On the other hand, the imaginary part of the exact Green’s tensors, including near‐field effects, arises in correlation techniques such as the spatial autocorrelation (SPAC) method. Using the imaginary part of the exact Green’s tensors from the SPAC method, we find the associated real part using the Kramers–Kronig relations. The application of the Kramers–Kronig relations is not straightforward, however, because the causality properties of the different tensor components vary. In addition to the Green’s tensors for a point force, we also derive expressions for a general point moment tensor source.

Neuroanatomical basis of paroxysmal sympathetic hyperactivity: A diffusion tensor imaging analysis

PubMed Central

Hinson, Holly E.; Puybasset, Louis; Weiss, Nicolas; Perlbarg, Vincent; Benali, Habib; Galanaud, Damien; Lasarev, Mike; Stevens, Robert D.

2015-01-01

Primary objective Paroxysmal sympathetic hyperactivity (PSH) is observed in a sub-set of patients with moderate-to-severe traumatic brain injury (TBI). The neuroanatomical basis of PSH is poorly understood. It is hypothesized that PSH is linked to changes in connectivity within the central autonomic network. Research design Retrospective analysis in a sub-set of patients from a multi-centre, prospective cohort study Methods and procedures Adult patients who were <3 weeks after severe TBI were enrolled and screened for PSH using a standard definition. Patients underwent multimodal MRI, which included quantitative diffusion tensor imaging. Main outcomes and results Principal component analysis (PCA) was used to resolve the set of tracts into components. Ability to predict PSH was evaluated via area under the receiver operating characteristic (AUROC) and tree-based classification analyses. Among 102 enrolled patients, 16 met criteria for PSH. The first principle component was significantly associated (p = 0.024, AUROC = 0.867) with PSH status even after controlling for age and admission GCS. In a classification tree analysis, age, GCS and decreased FA in the splenium of the corpus callosum and in the right posterior limb of the internal capsule discriminated PSH vs no PSH with an AUROC of 0.933. Conclusions Disconnection involving the posterior corpus callosum and of the posterior limb of the internal capsule may play a role in the pathogenesis or expression of PSH. PMID:25565392

Scale-Similar Models for Large-Eddy Simulations

NASA Technical Reports Server (NTRS)

Sarghini, F.

1999-01-01

Scale-similar models employ multiple filtering operations to identify the smallest resolved scales, which have been shown to be the most active in the interaction with the unresolved subgrid scales. They do not assume that the principal axes of the strain-rate tensor are aligned with those of the subgrid-scale stress (SGS) tensor, and allow the explicit calculation of the SGS energy. They can provide backscatter in a numerically stable and physically realistic manner, and predict SGS stresses in regions that are well correlated with the locations where large Reynolds stress occurs. In this paper, eddy viscosity and mixed models, which include an eddy-viscosity part as well as a scale-similar contribution, are applied to the simulation of two flows, a high Reynolds number plane channel flow, and a three-dimensional, nonequilibrium flow. The results show that simulations without models or with the Smagorinsky model are unable to predict nonequilibrium effects. Dynamic models provide an improvement of the results: the adjustment of the coefficient results in more accurate prediction of the perturbation from equilibrium. The Lagrangian-ensemble approach [Meneveau et al., J. Fluid Mech. 319, 353 (1996)] is found to be very beneficial. Models that included a scale-similar term and a dissipative one, as well as the Lagrangian ensemble averaging, gave results in the best agreement with the direct simulation and experimental data.

Two-color two-photon excited fluorescence of indole: Determination of wavelength-dependent molecular parameters

NASA Astrophysics Data System (ADS)

Herbrich, Sebastian; Al-Hadhuri, Tawfik; Gericke, Karl-Heinz; Shternin, Peter S.; Smolin, Andrey G.; Vasyutinskii, Oleg S.

2015-01-01

We present a detailed study of two-color two-photon excited fluorescence in indole dissolved in propylene glycol. Femtosecond excitation pulses at effective wavelengths from 268 to 293.33 nm were used to populate the two lowest indole excited states 1La and 1Lb and polarized fluorescence was then detected. All seven molecular parameters and the two-photon polarization ratio Ω containing information on two-photon absorption dynamics, molecular lifetime τf, and rotation correlation time τrot have been determined from experiment and analyzed as a function of the excitation wavelength. The analysis of the experimental data has shown that 1Lb-1La inversion occurred under the conditions of our experiment. The two-photon absorption predominantly populated the 1La state at all excitation wavelengths but in the 287-289 nm area which contained an absorption hump of the 1Lb state 0-0 origin. The components of the two-photon excitation tensor S were analyzed giving important information on the principal tensor axes and absorption symmetry. The results obtained are in a good agreement with the results reported by other groups. The lifetime τf and the rotation correlation time τrot showed no explicit dependence on the effective excitation wavelength. Their calculated weighted average values were found to be τf = 3.83 ± 0.14 ns and τrot = 0.74 ± 0.06 ns.

AnisoVis: a MATLAB™ toolbox for the visualisation of elastic anisotropy

NASA Astrophysics Data System (ADS)

Healy, D.; Timms, N.; Pearce, M. A.

2016-12-01

The elastic properties of rocks and minerals vary with direction, and this has significant consequences for their physical response to acoustic waves and natural or imposed stresses. This anisotropy of elasticity is well described mathematically by 4th rank tensors of stiffness or compliance. These tensors are not easy to visualise in a single diagram or graphic, and visualising Poisson's ratio and shear modulus presents a further challenge in that their anisotropy depends on two principal directions. Students and researchers can easily underestimate the importance of elastic anisotropy. This presentation describes an open source toolbox of MATLAB scripts that aims to visualise elastic anisotropy in rocks and minerals. The code produces linked 2-D and 3-D representations of the standard elastic constants, such as Young's modulus, Poisson's ratio and shear modulus, all from a simple GUI. The 3-D plots can be manipulated by the user (rotated, panned, zoomed), to encourage investigation and a deeper understanding of directional variations in the fundamental properties. Examples are presented of common rock forming minerals, including those with negative Poisson's ratio (auxetic behaviour). We hope that an open source code base will encourage further enhancements from the rock physics and wider geoscience communities. Eventually, we hope to generate 3-D prints of these complex and beautiful natural surfaces to provide a tactile link to the underlying physics of elastic anisotropy.

Insight from uncertainty: bootstrap-derived diffusion metrics differentially predict memory function among older adults.

PubMed

Vorburger, Robert S; Habeck, Christian G; Narkhede, Atul; Guzman, Vanessa A; Manly, Jennifer J; Brickman, Adam M

2016-01-01

Diffusion tensor imaging suffers from an intrinsic low signal-to-noise ratio. Bootstrap algorithms have been introduced to provide a non-parametric method to estimate the uncertainty of the measured diffusion parameters. To quantify the variability of the principal diffusion direction, bootstrap-derived metrics such as the cone of uncertainty have been proposed. However, bootstrap-derived metrics are not independent of the underlying diffusion profile. A higher mean diffusivity causes a smaller signal-to-noise ratio and, thus, increases the measurement uncertainty. Moreover, the goodness of the tensor model, which relies strongly on the complexity of the underlying diffusion profile, influences bootstrap-derived metrics as well. The presented simulations clearly depict the cone of uncertainty as a function of the underlying diffusion profile. Since the relationship of the cone of uncertainty and common diffusion parameters, such as the mean diffusivity and the fractional anisotropy, is not linear, the cone of uncertainty has a different sensitivity. In vivo analysis of the fornix reveals the cone of uncertainty to be a predictor of memory function among older adults. No significant correlation occurs with the common diffusion parameters. The present work not only demonstrates the cone of uncertainty as a function of the actual diffusion profile, but also discloses the cone of uncertainty as a sensitive predictor of memory function. Future studies should incorporate bootstrap-derived metrics to provide more comprehensive analysis.

Turbulent fluid motion 2: Scalars, vectors, and tensors

NASA Technical Reports Server (NTRS)

Deissler, Robert G.

1991-01-01

The author shows that the sum or difference of two vectors is a vector. Similarly the sum of any two tensors of the same order is a tensor of that order. No meaning is attached to the sum of tensors of different orders, say u(sub i) + u(sub ij); that is not a tensor. In general, an equation containing tensors has meaning only if all the terms in the equation are tensors of the same order, and if the same unrepeated subscripts appear in all the terms. These facts will be used in obtaining appropriate equations for fluid turbulence. With the foregoing background, the derivation of appropriate continuum equations for turbulence should be straightforward.

Generalized Higher Order Orthogonal Iteration for Tensor Learning and Decomposition.

PubMed

Liu, Yuanyuan; Shang, Fanhua; Fan, Wei; Cheng, James; Cheng, Hong

2016-12-01

Low-rank tensor completion (LRTC) has successfully been applied to a wide range of real-world problems. Despite the broad, successful applications, existing LRTC methods may become very slow or even not applicable for large-scale problems. To address this issue, a novel core tensor trace-norm minimization (CTNM) method is proposed for simultaneous tensor learning and decomposition, and has a much lower computational complexity. In our solution, first, the equivalence relation of trace norm of a low-rank tensor and its core tensor is induced. Second, the trace norm of the core tensor is used to replace that of the whole tensor, which leads to two much smaller scale matrix TNM problems. Finally, an efficient alternating direction augmented Lagrangian method is developed to solve our problems. Our CTNM formulation needs only O((R N +NRI)log(√{I N })) observations to reliably recover an N th-order I×I×…×I tensor of n -rank (r,r,…,r) , compared with O(rI N-1 ) observations required by those tensor TNM methods ( I > R ≥ r ). Extensive experimental results show that CTNM is usually more accurate than them, and is orders of magnitude faster.

Tensor gauge condition and tensor field decomposition

NASA Astrophysics Data System (ADS)

Zhu, Ben-Chao; Chen, Xiang-Song

2015-10-01

We discuss various proposals of separating a tensor field into pure-gauge and gauge-invariant components. Such tensor field decomposition is intimately related to the effort of identifying the real gravitational degrees of freedom out of the metric tensor in Einstein’s general relativity. We show that as for a vector field, the tensor field decomposition has exact correspondence to and can be derived from the gauge-fixing approach. The complication for the tensor field, however, is that there are infinitely many complete gauge conditions in contrast to the uniqueness of Coulomb gauge for a vector field. The cause of such complication, as we reveal, is the emergence of a peculiar gauge-invariant pure-gauge construction for any gauge field of spin ≥ 2. We make an extensive exploration of the complete tensor gauge conditions and their corresponding tensor field decompositions, regarding mathematical structures, equations of motion for the fields and nonlinear properties. Apparently, no single choice is superior in all aspects, due to an awkward fact that no gauge-fixing can reduce a tensor field to be purely dynamical (i.e. transverse and traceless), as can the Coulomb gauge in a vector case.

The Topology of Symmetric Tensor Fields

NASA Technical Reports Server (NTRS)

Levin, Yingmei; Batra, Rajesh; Hesselink, Lambertus; Levy, Yuval

1997-01-01

Combinatorial topology, also known as "rubber sheet geometry", has extensive applications in geometry and analysis, many of which result from connections with the theory of differential equations. A link between topology and differential equations is vector fields. Recent developments in scientific visualization have shown that vector fields also play an important role in the analysis of second-order tensor fields. A second-order tensor field can be transformed into its eigensystem, namely, eigenvalues and their associated eigenvectors without loss of information content. Eigenvectors behave in a similar fashion to ordinary vectors with even simpler topological structures due to their sign indeterminacy. Incorporating information about eigenvectors and eigenvalues in a display technique known as hyperstreamlines reveals the structure of a tensor field. The simplify and often complex tensor field and to capture its important features, the tensor is decomposed into an isotopic tensor and a deviator. A tensor field and its deviator share the same set of eigenvectors, and therefore they have a similar topological structure. A a deviator determines the properties of a tensor field, while the isotopic part provides a uniform bias. Degenerate points are basic constituents of tensor fields. In 2-D tensor fields, there are only two types of degenerate points; while in 3-D, the degenerate points can be characterized in a Q'-R' plane. Compressible and incompressible flows share similar topological feature due to the similarity of their deviators. In the case of the deformation tensor, the singularities of its deviator represent the area of vortex core in the field. In turbulent flows, the similarities and differences of the topology of the deformation and the Reynolds stress tensors reveal that the basic addie-viscosity assuptions have their validity in turbulence modeling under certain conditions.

Phasic action of the tensor muscle modulates the calling song in cicadas

PubMed

Fonseca; Hennig

1996-01-01

The effect of tensor muscle contraction on sound production by the tymbal was investigated in three species of cicadas (Tettigetta josei, Tettigetta argentata and Tympanistalna gastrica). All species showed a strict time correlation between the activity of the tymbal motoneurone and the discharge of motor units in the tensor nerve during the calling song. Lesion of the tensor nerve abolished the amplitude modulation of the calling song, but this modulation was restored by electrical stimulation of the tensor nerve or by mechanically pushing the tensor sclerite. Electrical stimulation of the tensor nerve at frequencies higher than 30­40 Hz changed the sound amplitude. In Tett. josei and Tett. argentata there was a gradual increase in sound amplitude with increasing frequency of tensor nerve stimulation, while in Tymp. gastrica there was a sudden reduction in sound amplitude at stimulation frequencies higher than 30 Hz. This contrasting effect in Tymp. gastrica was due to a bistable tymbal frame. Changes in sound pulse amplitude were positively correlated with changes in the time lag measured from tymbal motoneurone stimulation to the sound pulse. The tensor muscle acted phasically because electrical stimulation of the tensor nerve during a time window (0­10 ms) before electrical stimulation of the tymbal motoneurone was most effective in eliciting amplitude modulations. In all species, the tensor muscle action visibly changed the shape of the tymbal. Despite the opposite effects of the tensor muscle on sound pulse amplitude observed between Tettigetta and Tympanistalna species, the tensor muscle of both acts by modulating the shape of the tymbal, which changes the force required for the tymbal muscle to buckle the tymbal.

General tensor discriminant analysis and gabor features for gait recognition.

PubMed

Tao, Dacheng; Li, Xuelong; Wu, Xindong; Maybank, Stephen J

2007-10-01

The traditional image representations are not suited to conventional classification methods, such as the linear discriminant analysis (LDA), because of the under sample problem (USP): the dimensionality of the feature space is much higher than the number of training samples. Motivated by the successes of the two dimensional LDA (2DLDA) for face recognition, we develop a general tensor discriminant analysis (GTDA) as a preprocessing step for LDA. The benefits of GTDA compared with existing preprocessing methods, e.g., principal component analysis (PCA) and 2DLDA, include 1) the USP is reduced in subsequent classification by, for example, LDA; 2) the discriminative information in the training tensors is preserved; and 3) GTDA provides stable recognition rates because the alternating projection optimization algorithm to obtain a solution of GTDA converges, while that of 2DLDA does not. We use human gait recognition to validate the proposed GTDA. The averaged gait images are utilized for gait representation. Given the popularity of Gabor function based image decompositions for image understanding and object recognition, we develop three different Gabor function based image representations: 1) the GaborD representation is the sum of Gabor filter responses over directions, 2) GaborS is the sum of Gabor filter responses over scales, and 3) GaborSD is the sum of Gabor filter responses over scales and directions. The GaborD, GaborS and GaborSD representations are applied to the problem of recognizing people from their averaged gait images.A large number of experiments were carried out to evaluate the effectiveness (recognition rate) of gait recognition based on first obtaining a Gabor, GaborD, GaborS or GaborSD image representation, then using GDTA to extract features and finally using LDA for classification. The proposed methods achieved good performance for gait recognition based on image sequences from the USF HumanID Database. Experimental comparisons are made with nine state of the art classification methods in gait recognition.

Crustal velocity structure and earthquake processes of Garhwal-Kumaun Himalaya: Constraints from regional waveform inversion and array beam modeling

NASA Astrophysics Data System (ADS)

Negi, Sanjay S.; Paul, Ajay; Cesca, Simone; Kamal; Kriegerowski, Marius; Mahesh, P.; Gupta, Sandeep

2017-08-01

In order to understand present day earthquake kinematics at the Indian plate boundary, we analyse seismic broadband data recorded between 2007 and 2015 by the regional network in the Garhwal-Kumaun region, northwest Himalaya. We first estimate a local 1-D velocity model for the computation of reliable Green's functions, based on 2837 P-wave and 2680 S-wave arrivals from 251 well located earthquakes. The resulting 1-D crustal structure yields a 4-layer velocity model down to the depths of 20 km. A fifth homogeneous layer extends down to 46 km, constraining the Moho using travel-time distance curve method. We then employ a multistep moment tensor (MT) inversion algorithm to infer seismic moment tensors of 11 moderate earthquakes with Mw magnitude in the range 4.0-5.0. The method provides a fast MT inversion for future monitoring of local seismicity, since Green's functions database has been prepared. To further support the moment tensor solutions, we additionally model P phase beams at seismic arrays at teleseismic distances. The MT inversion result reveals the presence of dominant thrust fault kinematics persisting along the Himalayan belt. Shallow low and high angle thrust faulting is the dominating mechanism in the Garhwal-Kumaun Himalaya. The centroid depths for these moderate earthquakes are shallow between 1 and 12 km. The beam modeling result confirm hypocentral depth estimates between 1 and 7 km. The updated seismicity, constrained source mechanism and depth results indicate typical setting of duplexes above the mid crustal ramp where slip is confirmed along out-of-sequence thrusting. The involvement of Tons thrust sheet in out-of-sequence thrusting indicate Tons thrust to be the principal active thrust at shallow depth in the Himalayan region. Our results thus support the critical taper wedge theory, where we infer the microseismicity cluster as a result of intense activity within the Lesser Himalayan Duplex (LHD) system.

Effect of spatially and temporally variable recharge on subsurface reactive transport of contaminants at Oak Ridge Integrated Field Research Challenge site

NASA Astrophysics Data System (ADS)

Kumar, J.; Lichtner, P. C.; Mills, R. T.; Hammond, G. E.; Svyatskiy, D.; Tang, G.; Brooks, S. C.; Watson, D. B.; Parker, J.

2011-12-01

Recharge is one of the most fundamental components of groundwater systems which drives both flow and transport in the subsurface and plays an important role in the migration of contaminants at the Oak Ridge Integrated Field Research Challenge (ORIFRC) site. The area receives an average of 137 cm of precipitation per year, most of it during winter. About 50% of the precipitation is lost to evapotranspiration, 40% runs off directly to surface water, and less than 10% recharges to ground water. The migration of the reactive contaminant plume at the site is modeled using the massively parallel flow and reactive transport model PFLOTRAN. The geology at the site consists of dipping beds of limestone, shale and sandstone with strike N 55° E and dip 45° SE, over which is superimposed a highly porous, horizontally oriented, saprolite weathering profile. To model this system in 3-D a grid was constructed with x-axis aligned with the strike of the geologic formation and z-axis vertical. This formulation requires a full permeability tensor with off-diagonal components obtained by rotation of the principal axes tensor through the formation dip angle. A full tensor capability was implemented in PFLOTRAN using the mimetic finite difference (MFD) method, a mass conserving, second-order accurate scheme with auxiliary pressure degrees of freedom at grid cell faces. A complex geochemical fluid with 17 primary reactive species and a number of minerals was implemented to model the contaminant discharged from the S-3 ponds at the ORIFRC site. A 50-year history of observed rainfall at the site was used as input to the model to estimate transient recharge conditions and to study the effect of spatially and temporally varied recharge. Results from the investigations of impact of spatio-temporal variation in recharge on the migration of contaminant plume will be presented.

Elasticity of phase-Pi (Al3Si2O7(OH)3) - A hydrous aluminosilicate phase

NASA Astrophysics Data System (ADS)

Peng, Ye; Mookherjee, Mainak; Hermann, Andreas; Bajgain, Suraj; Liu, Songlin; Wunder, Bernd

2017-08-01

Phase-Pi (Al3Si2O7(OH)3) is an aluminosilicate hydrous mineral and is likely to be stable in hydrated sedimentary layers of subducting slabs. Phase-Pi is likely to be stable between the depths of 60 and 200 km and is likely to transport water into the Earth's interior. Here, we use first principles simulations based on density functional theory to explore the crystal structure at high-pressure, equation of state, and full elastic stiffness tensor as a function of pressure. We find that the pressure volume results could be described by a finite strain fit with V0 , K0 , and K0‧ being 310.3 Å3, 133 GPa, and 3.6 respectively. At zero pressure, the full elastic stiffness tensor shows significant anisotropy with the diagonal principal components C11 , C22 , and C33 being 235, 292, 266 GPa respectively, the diagonal shear C44 , C55 , and C66 being 86, 92, and 87 GPa respectively, and the off-diagonal stiffness C12 , C13 , C14 ,C15 , C16 , C23 , C24 , C25 , C26 , C34 , C35 , C36 , C45 , C46 , and C56 being 73, 78, 6, -30, 15, 61, 17, 2, 1, -13, -15, 6, 3, 1, and 3 GPa respectively. The zero pressure, shear modulus, G0 and its pressure derivative, G0 ‧ are 90 GPa and 1.9 respectively. Upon compression, hydrogen bonding in phase-Pi shows distinct behavior, with some hydrogen bonds weakening and others strengthening. The latter eventually undergo symmetrization, at pressure greater (>40 GPa) than the thermodynamic stability of phase-Pi. Full elastic constant tensors indicate that phase-Pi is very anisotropic with AVP ∼22.4% and AVS ∼23.7% at 0 GPa. Our results also indicate that the bulk sound velocity of phase-Pi is slower than that of the high-pressure hydrous aluminosilicate phase, topaz-OH.

Gauge and Non-Gauge Tensor Multiplets in 5D Conformal Supergravity

NASA Astrophysics Data System (ADS)

Kugo, T.; Ohashi, K.

2002-12-01

An off-shell formulation of two distinct tensor multiplets, a massive tensor multiplet and a tensor gauge multiplet, is presented in superconformal tensor calculus in five-dimensional space-time. Both contain a rank 2 antisymmetric tensor field, but there is no gauge symmetry in the former, while it is a gauge field in the latter. Both multiplets have 4 bosonic and 4 fermionic on-shell modes, but the former consists of 16 (boson)+16 (fermion) component fields, while the latter consists of 8 (boson)+8 (fermion) component fields.

The energy-momentum tensor(s) in classical gauge theories

DOE PAGES

Blaschke, Daniel N.; Gieres, François; Reboud, Méril; ...

2016-07-12

We give an introduction to, and review of, the energy-momentum tensors in classical gauge field theories in Minkowski space, and to some extent also in curved space-time. For the canonical energy-momentum tensor of non-Abelian gauge fields and of matter fields coupled to such fields, we present a new and simple improvement procedure based on gauge invariance for constructing a gauge invariant, symmetric energy-momentum tensor. In conclusion, the relationship with the Einstein-Hilbert tensor following from the coupling to a gravitational field is also discussed.

ENHANCED DEPTH RESOLUTION IN TERAHERTZ IMAGING USING PHASE-SHIFT INTERFEROMETRY. (R827122)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Using Perturbation Theory to Reduce Noise in Diffusion Tensor Fields

PubMed Central

Bansal, Ravi; Staib, Lawrence H.; Xu, Dongrong; Laine, Andrew F.; Liu, Jun; Peterson, Bradley S.

2009-01-01

We propose the use of Perturbation theory to reduce noise in Diffusion Tensor (DT) fields. Diffusion Tensor Imaging (DTI) encodes the diffusion of water molecules along different spatial directions in a positive-definite, 3 × 3 symmetric tensor. Eigenvectors and eigenvalues of DTs allow the in vivo visualization and quantitative analysis of white matter fiber bundles across the brain. The validity and reliability of these analyses are limited, however, by the low spatial resolution and low Signal-to-Noise Ratio (SNR) in DTI datasets. Our procedures can be applied to improve the validity and reliability of these quantitative analyses by reducing noise in the tensor fields. We model a tensor field as a three-dimensional Markov Random Field and then compute the likelihood and the prior terms of this model using Perturbation theory. The prior term constrains the tensor field to be smooth, whereas the likelihood term constrains the smoothed tensor field to be similar to the original field. Thus, the proposed method generates a smoothed field that is close in structure to the original tensor field. We evaluate the performance of our method both visually and quantitatively using synthetic and real-world datasets. We quantitatively assess the performance of our method by computing the SNR for eigenvalues and the coherence measures for eigenvectors of DTs across tensor fields. In addition, we quantitatively compare the performance of our procedures with the performance of one method that uses a Riemannian distance to compute the similarity between two tensors, and with another method that reduces noise in tensor fields by anisotropically filtering the diffusion weighted images that are used to estimate diffusion tensors. These experiments demonstrate that our method significantly increases the coherence of the eigenvectors and the SNR of the eigenvalues, while simultaneously preserving the fine structure and boundaries between homogeneous regions, in the smoothed tensor field. PMID:19540791

Killing(-Yano) tensors in string theory

NASA Astrophysics Data System (ADS)

Chervonyi, Yuri; Lunin, Oleg

2015-09-01

We construct the Killing(-Yano) tensors for a large class of charged black holes in higher dimensions and study general properties of such tensors, in particular, their behavior under string dualities. Killing(-Yano) tensors encode the symmetries beyond isometries, which lead to insights into dynamics of particles and fields on a given geometry by providing a set of conserved quantities. By analyzing the eigenvalues of the Killing tensor, we provide a prescription for constructing several conserved quantities starting from a single object, and we demonstrate that Killing tensors in higher dimensions are always associated with ellipsoidal coordinates. We also determine the transformations of the Killing(-Yano) tensors under string dualities, and find the unique modification of the Killing-Yano equation consistent with these symmetries. These results are used to construct the explicit form of the Killing(-Yano) tensors for the Myers-Perry black hole in arbitrary number of dimensions and for its charged version.

Tensor calculus: unlearning vector calculus

NASA Astrophysics Data System (ADS)

Lee, Wha-Suck; Engelbrecht, Johann; Moller, Rita

2018-02-01

Tensor calculus is critical in the study of the vector calculus of the surface of a body. Indeed, tensor calculus is a natural step-up for vector calculus. This paper presents some pitfalls of a traditional course in vector calculus in transitioning to tensor calculus. We show how a deeper emphasis on traditional topics such as the Jacobian can serve as a bridge for vector calculus into tensor calculus.

A Communication-Optimal Framework for Contracting Distributed Tensors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rajbhandari, Samyam; NIkam, Akshay; Lai, Pai-Wei

Tensor contractions are extremely compute intensive generalized matrix multiplication operations encountered in many computational science fields, such as quantum chemistry and nuclear physics. Unlike distributed matrix multiplication, which has been extensively studied, limited work has been done in understanding distributed tensor contractions. In this paper, we characterize distributed tensor contraction algorithms on torus networks. We develop a framework with three fundamental communication operators to generate communication-efficient contraction algorithms for arbitrary tensor contractions. We show that for a given amount of memory per processor, our framework is communication optimal for all tensor contractions. We demonstrate performance and scalability of our frameworkmore » on up to 262,144 cores of BG/Q supercomputer using five tensor contraction examples.« less

Development of failure criterion for Kevlar-epoxy fabric laminates

NASA Technical Reports Server (NTRS)

Tennyson, R. C.; Elliott, W. G.

1984-01-01

The development of the tensor polynomial failure criterion for composite laminate analysis is discussed. In particular, emphasis is given to the fabrication and testing of Kevlar-49 fabric (Style 285)/Narmco 5208 Epoxy. The quadratic-failure criterion with F(12)=0 provides accurate estimates of failure stresses for the Kevlar/Epoxy investigated. The cubic failure criterion was re-cast into an operationally easier form, providing the engineer with design curves that can be applied to laminates fabricated from unidirectional prepregs. In the form presented no interaction strength tests are required, although recourse to the quadratic model and the principal strength parameters is necessary. However, insufficient test data exists at present to generalize this approach for all undirectional prepregs and its use must be restricted to the generic materials investigated to-date.

Conformational study of 13C-enriched fibroin in the solid state, using the cross polarization nuclear magnetic resonance method.

PubMed

Fujiwara, T; Kobayashi, Y; Kyogoku, Y; Kataoka, K

1986-01-05

Silk fibroin with the alanyl carboxyl carbon enriched with 13C was obtained by giving a diet containing 13C-enriched alanine to the larvae of Bombyx mori and Antheraea pernyi at the fifth instar. Sericin-free fibroin fibers were prepared from cocoons, and gut was made from the liquid silk in the gland. The final 13C content was about 13%. Cross polarization/magic angle sample spinning spectra at 25 MHz and 75 MHz were measured for each sample at different orientations. Spectra were simulated using the principal values and orientations of the shielding tensor in the alanine crystal. The results indicate that the beta-structure of the fibroin may be a little more flattened than the typical pleated sheet beta-structure.

Integrability of spinning particle motion in higher-dimensional rotating black hole spacetimes.

PubMed

Kubizňák, David; Cariglia, Marco

2012-02-03

We study the motion of a classical spinning particle (with spin degrees of freedom described by a vector of Grassmann variables) in higher-dimensional general rotating black hole spacetimes with a cosmological constant. In all dimensions n we exhibit n bosonic functionally independent integrals of spinning particle motion, corresponding to explicit and hidden symmetries generated from the principal conformal Killing-Yano tensor. Moreover, we demonstrate that in 4-, 5-, 6-, and 7-dimensional black hole spacetimes such integrals are in involution, proving the bosonic part of the motion integrable. We conjecture that the same conclusion remains valid in all higher dimensions. Our result generalizes the result of Page et al. [Phys. Rev. Lett. 98, 061102 (2007)] on complete integrability of geodesic motion in these spacetimes.

Paramagnetic resonance of Mn4+ and Mn2+ centers in lanthanum gallate single crystals

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Potapov, A. P.; Guseva, V. B.; Artyomov, M. Yu.

2010-03-01

An increase in the manganese concentration in lanthanum gallate in the range 0.5-5.0% has been found to result in a complete replacement of individual Mn4+ ions by Mn2+ ions. The relative concentrations and binding energies of individual Mn4+, Mn3+, and Mn2+ ions have been determined. The spin Hamiltonians of the Mn2+ and Mn4+ centers in the rhombohedral and orthorhombic phases, respectively, have been constructed and the orientation of the principal axes of the fine-structure tensor of Mn4+ at room temperature has been found. The possibility of using electron paramagnetic resonance for determining the rotation angles of oxygen octahedra of lanthanum gallate with respect to the perovskite structure has been discussed.

Photoinduced piezooptics effect in TeO2-Ga2O3 glasses

NASA Astrophysics Data System (ADS)

Ozga, K.; Fedorchuk, A. O.; Armand, P.

2015-08-01

We have found that during the bicolor illumination by two boicolor coherent wavelengths 1540 nm/770 nm there occurred substantial changes of the elastooptical non-diagonal coefficients at 1150 nm cw laser wavelength. They are maximal at power densities 400 … 500 MW/cm2. The studies have shown that the maximal effect exists for ultra-fast quenching glasses and occurs after the 1-2 min of the treatment. The switching off of the optical treatment leads to the disappearance of the photoinduced piezooptics at about 100 ms. The observed changes are explained within the photoinduced changes of the charge density distribution for the principal structural clusters within a framework of the DFT approach. The studies were done both for diagonal as well as off-diagonal piezooptical effect (POE) tensor components.

Torsion as a source of expansion in a Bianchi type-I universe in the self-consistent Einstein-Cartan theory of a perfect fluid with spin density

NASA Technical Reports Server (NTRS)

Bradas, James C.; Fennelly, Alphonsus J.; Smalley, Larry L.

1987-01-01

It is shown that a generalized (or 'power law') inflationary phase arises naturally and inevitably in a simple (Bianchi type-I) anisotropic cosmological model in the self-consistent Einstein-Cartan gravitation theory with the improved stress-energy-momentum tensor with the spin density of Ray and Smalley (1982, 1983). This is made explicit by an analytical solution of the field equations of motion of the fluid variables. The inflation is caused by the angular kinetic energy density due to spin. The model further elucidates the relationship between fluid vorticity, the angular velocity of the inertially dragged tetrads, and the precession of the principal axes of the shear ellipsoid. Shear is not effective in damping the inflation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Qing-Guo; Wang, Ke, E-mail: huangqg@itp.ac.cn, E-mail: wangke@itp.ac.cn

The early reionization (ERE) is supposed to be a physical process which happens after recombination, but before the instantaneous reionization caused by the first generation of stars. We investigate the effect of the ERE on the temperature and polarization power spectra of cosmic microwave background (CMB), and adopt principal components analysis (PCA) to model-independently reconstruct the ionization history during the ERE. In addition, we also discuss how the ERE affects the cosmological parameter estimates, and find that the ERE does not impose any significant influences on the tensor-to-scalar ratio r and the neutrino mass at the sensitivities of current experiments.more » The better CMB polarization data can be used to give a tighter constraint on the ERE and might be important for more precisely constraining cosmological parameters in the future.« less

On the Tensorial Nature of Fluxes in Continuous Media.

ERIC Educational Resources Information Center

Stokes, Vijay Kumar; Ramkrishna, Doraiswami

1982-01-01

Argues that mass and energy fluxes in a fluid are vectors. Topics include the stress tensor, theorem for tensor fields, mass flux as a vector, stress as a second order tensor, and energy flux as a tensor. (SK)

Impact of climate change on vector transmission of Trypanosoma cruzi (Chagas, 1909) in North America.

PubMed

Carmona-Castro, O; Moo-Llanes, D A; Ramsey, J M

2018-03-01

Climate change can influence the geographical range of the ecological niche of pathogens by altering biotic interactions with vectors and reservoirs. The distributions of 20 epidemiologically important triatomine species in North America were modelled, comparing the genetic algorithm for rule-set prediction (GARP) and maximum entropy (MaxEnt), with or without topographical variables. Potential shifts in transmission niche for Trypanosoma cruzi (Trypanosomatida: Trypanosomatidae) (Chagas, 1909) were analysed for 2050 and 2070 in Representative Concentration Pathway (RCP) 4.5 and RCP 8.5. There were no significant quantitative range differences between the GARP and MaxEnt models, but GARP models best represented known distributions for most species [partial-receiver operating characteristic (ROC) > 1]; elevation was an important variable contributing to the ecological niche model (ENM). There was little difference between niche breadth projections for RCP 4.5 and RCP 8.5; the majority of species shifted significantly in both periods. Those species with the greatest current distribution range are expected to have the greatest shifts. Positional changes in the centroid, although reduced for most species, were associated with latitude. A significant increase or decrease in mean niche elevation is expected principally for Neotropical 1 species. The impact of climate change will be specific to each species, its biogeographical region and its latitude. North American triatomines with the greatest current distribution ranges (Nearctic 2 and Nearctic/Neotropical) will have the greatest future distribution shifts. Significant shifts (increases or decreases) in mean elevation over time are projected principally for the Neotropical species with the broadest current distributions. Changes in the vector exposure threat to the human population were significant for both future periods, with a 1.48% increase for urban populations and a 1.76% increase for rural populations in 2050. © 2017 The Royal Entomological Society.

Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis.

PubMed

Treesuwan, Witcha; Hirao, Hajime; Morokuma, Keiji; Hannongbua, Supa

2012-05-01

As the mechanism underlying the sense of smell is unclear, different models have been used to rationalize structure-odor relationships. To gain insight into odorant molecules from bread baking, binding energies and vibration spectra in the gas phase and in the protein environment [7-transmembrane helices (7TMHs) of rhodopsin] were calculated using density functional theory [B3LYP/6-311++G(d,p)] and ONIOM [B3LYP/6-311++G(d,p):PM3] methods. It was found that acetaldehyde ("acid" category) binds strongly in the large cavity inside the receptor, whereas 2-ethyl-3-methylpyrazine ("roasted") binds weakly. Lys296, Tyr268, Thr118 and Ala117 were identified as key residues in the binding site. More emphasis was placed on how vibrational frequencies are shifted and intensities modified in the receptor protein environment. Principal component analysis (PCA) suggested that the frequency shifts of C-C stretching, CH(3) umbrella, C = O stretching and CH(3) stretching modes have a significant effect on odor quality. In fact, the frequency shifts of the C-C stretching and C = O stretching modes, as well as CH(3) umbrella and CH(3) symmetric stretching modes, exhibit different behaviors in the PCA loadings plot. A large frequency shift in the CH(3) symmetric stretching mode is associated with the sweet-roasted odor category and separates this from the acid odor category. A large frequency shift of the C-C stretching mode describes the roasted and oily-popcorn odor categories, and separates these from the buttery and acid odor categories.

Particle localization, spinor two-valuedness, and Fermi quantization of tensor systems

NASA Technical Reports Server (NTRS)

Reifler, Frank; Morris, Randall

1994-01-01

Recent studies of particle localization shows that square-integrable positive energy bispinor fields in a Minkowski space-time cannot be physically distinguished from constrained tensor fields. In this paper we generalize this result by characterizing all classical tensor systems, which admit Fermi quantization, as those having unitary Lie-Poisson brackets. Examples include Euler's tensor equation for a rigid body and Dirac's equation in tensor form.

Erratum to Surface‐wave green’s tensors in the near field

USGS Publications Warehouse

Haney, Matthew M.; Hisashi Nakahara,

2016-01-01

Haney and Nakahara (2014) derived expressions for surface‐wave Green’s tensors that included near‐field behavior. Building on the result for a force source, Haney and Nakahara (2014) further derived expressions for a general point moment tensor source using the exact Green’s tensors. However, it has come to our attention that, although the Green’s tensors were correct, the resulting expressions for a general point moment tensor source were missing some terms. In this erratum, we provide updated expressions with these missing terms. The inclusion of the missing terms changes the example given in Haney and Nakahara (2014).

Simultaneous inversion of seismic velocity and moment tensor using elastic-waveform inversion of microseismic data: Application to the Aneth CO2-EOR field

NASA Astrophysics Data System (ADS)

Chen, Y.; Huang, L.

2017-12-01

Moment tensors are key parameters for characterizing CO2-injection-induced microseismic events. Elastic-waveform inversion has the potential to providing accurate results of moment tensors. Microseismic waveforms contains information of source moment tensors and the wave propagation velocity along the wavepaths. We develop an elastic-waveform inversion method to jointly invert the seismic velocity model and moment tensor. We first use our adaptive moment-tensor joint inversion method to estimate moment tensors of microseismic events. Our adaptive moment-tensor inversion method jointly inverts multiple microseismic events with similar waveforms within a cluster to reduce inversion uncertainty for microseismic data recorded using a single borehole geophone array. We use this inversion result as the initial model for our elastic-waveform inversion to minimize the cross-correlated-based data misfit between observed data and synthetic data. We verify our method using synthetic microseismic data and obtain improved results of both moment tensors and seismic velocity model. We apply our new inversion method to microseismic data acquired at a CO2-enhanced oil recovery field in Aneth, Utah, using a single borehole geophone array. The results demonstrate that our new inversion method significantly reduces the data misfit compared to the conventional ray-theory-based moment-tensor inversion.

Periodically poled potassium niobate for second-harmonic generation at 463 nm.

PubMed

Meyn, J P; Klein, M E; Woll, D; Wallenstein, R; Rytz, D

1999-08-15

We report on the fabrication and characterization of quasi-phase-matched potassium niobate crystals for second-harmonic generation. Periodic 30-mum -pitch antiparallel ferroelectric domains are fabricated by means of poling in an electrical field. Both birefrigence and periodic phase shift of the generated second harmonic contribute to phase matching when the d(31) nonlinear optical tensor element is used. 3.8 mW of second-harmonic radiation at 463 nm is generated by frequency doubling of the output of master-oscillator power-amplifier diode laser in a 5-mm-long crystal. The measured effective nonlinear coefficient is 3.7pm/V. The measured spectral acceptance bandwidth of 0.25 nm corresponds to the theoretical value.

Electrically tunable all-dielectric optical metasurfaces based on liquid crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Komar, Andrei; Fang, Zheng; Bohn, Justus

2017-02-13

We demonstrate electrical tuning of the spectral response of a Mie-resonant dielectric metasurface consisting of silicon nanodisks embedded into liquid crystals. We use the reorientation of nematic liquid crystals in a moderate applied electric field to alter the anisotropic permittivity tensor around the metasurface. By switching a control voltage ‘on’ and ‘off’ we induce a large spectral shift of the metasurface resonances, resulting in an absolute transmission modulation up to 75%. To the best of our knowledge, this is the first experimental demonstration of voltage control of a dielectric metasurface, paving the way for new types of electrically tunable metadevices,more » including dynamic displays and holograms.« less

First-principles calculation of the bulk photovoltaic effect in bismuth ferrite.

PubMed

Young, Steve M; Zheng, Fan; Rappe, Andrew M

2012-12-07

We compute the bulk photovoltaic effect (BPVE) in BiFeO(3) using first-principles shift current theory, finding good agreement with experimental results. Furthermore, we reconcile apparently contradictory observations: by examining the contributions of all photovoltaic response tensor components and accounting for the geometry and ferroelectric domain structure of the experimental system, we explain the apparent lack of BPVE response in striped polydomain samples that is at odds with the significant response observed in monodomain samples. We reveal that the domain-wall-driven response in striped polydomain samples is partially mitigated by the BPVE, suggesting that enhanced efficiency could be obtained in materials with cooperative rather than antagonistic interaction between the two mechanisms.

Magnetoexcitons and Faraday rotation in single-walled carbon nanotubes and graphene nanoribbons

NASA Astrophysics Data System (ADS)

Have, Jonas; Pedersen, Thomas G.

2018-03-01

The magneto-optical response of single-walled carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) is studied theoretically, including excitonic effects. Both diagonal and nondiagonal response functions are obtained and employed to compute Faraday rotation spectra. For single-walled CNTs in a parallel field, the results show field-dependent splitting of the exciton absorption peaks caused by brightening a dark exciton state. Similarly, for GNRs in a perpendicular magnetic field, we observe a field-dependent shift of the exciton peaks and the emergence of an absorption peak above the energy gap. Results show that excitonic effects play a significant role in the optical response of both materials, particularly for the off-diagonal tensor elements.

Repeatability of chemical-shift-encoded water-fat MRI and diffusion-tensor imaging in lower extremity muscles in children.

PubMed

Ponrartana, Skorn; Andrade, Kristine E; Wren, Tishya A L; Ramos-Platt, Leigh; Hu, Houchun H; Bluml, Stefan; Gilsanz, Vicente

2014-06-01

The purpose of this study was to assess the repeatability of water-fat MRI and diffusion-tensor imaging (DTI) as quantitative biomarkers of pediatric lower extremity skeletal muscle. MRI at 3 T of a randomly selected thigh and lower leg of seven healthy children was studied using water-fat separation and DTI techniques. Muscle-fat fraction, apparent diffusion coefficient (ADC), and fractional anisotropy (FA) values were calculated. Test-retest and interrater repeatability were assessed by calculating the Pearson correlation coefficient, intraclass correlation coefficient, and Bland-Altman analysis. Bland-Altman plots show that the mean difference between test-retest and interrater measurements of muscle-fat fraction, ADC, and FA was near 0. The correlation coefficients and intraclass correlation coefficients were all between 0.88 and 0.99 (p < 0.05), suggesting excellent reliability of the measurements. Muscle-fat fraction measurements from water-fat MRI exhibited the highest intraclass correlation coefficient. Interrater agreement was consistently better than test-retest comparisons. Water-fat MRI and DTI measurements in lower extremity skeletal muscles are objective repeatable biomarkers in children. This knowledge should aid in the understanding of the number of participants needed in clinical trials when using these determinations as an outcome measure to noninvasively monitor neuromuscular disease.

Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Alver, Özgür; Dikmen, Gökhan

2016-03-01

Possible stable conformers, geometrical molecular structures, vibrational properties as well as band assignments, nuclear magnetic shielding tensors of 2-Fluoro-3-Methylpyridine-5-Boronic Acid (2F3MP5BA) were studied experimentally and theoretically using FT-IR, Raman, (CP/MAS) NMR and XRD spectroscopic methods. FT-IR and Raman spectra were evaluated in the region of 3500-400 cm-1, and 3200-400 cm-1, respectively. The optimized geometric structures, vibrational wavenumbers and nuclear magnetic shielding tensors were examined using Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. 1H, 13C NMR chemical shifts were calculated using the gauge invariant atomic orbital (GIAO) method. 1H, 13C, APT and HETCOR NMR experiments of title molecule were carried out in DMSO solution. 13C CP/MAS NMR measurement was done with 4 mm zirconium rotor and glycine was used as an external standard. Single crystal of 2F3MP5BA was also prepared for XRD measurements. Assignments of vibrational wavenumbers were also strengthened by calculating the total energy distribution (TED) values using scaled quantum mechanical (SQM) method.

Renormalized stress-energy tensor near the horizon of a slowly evolving, rotating black hole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frolov, V.P.; Thorne, K.S.

1989-04-15

The renormalized expectation value of the stress-energy tensor /sup ren/ of a quantum field in an arbitrary quantum state near the future horizon of a rotating (Kerr) black hole is derived in two very different ways: One derivation (restricted for simplicity to a massless scalar field) makes use of traditional techniques of quantum field theory in curved spacetime, augmented by a variant of the ''eta formalism'' for handling superradiant modes. The other derivation (valid for any quantum field) uses the equivalence principle to infer, from /sup ren/ in flat spacetime, what must be /sup ren/ near the hole's horizon. Themore » two derivations give the same result: a result in accord with a previous conjecture by Zurek and Thorne: /sup ren/, in any quantum state, is equal to that, /sup ZAMO/, which zero-angular-momentum observers (ZAMO's) would compute from their own physical measurements near the horizon, plus a vacuum-polarization contribution T/sub ..mu..//sub ..nu..//sup vac pol/, which is the negative of the stress-energy of a rigidly rotating thermal reservoir with angular velocity equal to that of the horizon ..cap omega../sub H/, and (red-shifted) temperature equal to that of the Hawking temperature T/sub H/.« less

The interprofessional socialization and valuing scale: a tool for evaluating the shift toward collaborative care approaches in health care settings.

PubMed

King, Gillian; Shaw, Lynn; Orchard, Carole A; Miller, Stacy

2010-01-01

There is a need for tools by which to evaluate the beliefs, behaviors, and attitudes that underlie interprofessional socialization and collaborative practice in health care settings. This paper introduces the Interprofessional Socialization and Valuing Scale (ISVS), a 24-item self-report measure based on concepts in the interprofessional literature concerning shifts in beliefs, behaviors, and attitudes that underlie interprofessional socialization. The ISVS was designed to measure the degree to which transformative learning takes place, as evidenced by changed assumptions and worldviews, enhanced knowledge and skills concerning interprofessional collaborative teamwork, and shifts in values and identities. The scales of the ISVS were determined using principal components analysis. The principal components analysis revealed three scales accounting for approximately 49% of the variance in responses: (a) Self-Perceived Ability to Work with Others, (b) Value in Working with Others, and (c) Comfort in Working with Others. These empirically derived scales showed good fit with the conceptual basis of the measure. The ISVS provides insight into the abilities, values, and beliefs underlying socio-cultural aspects of collaborative and authentic interprofessional care in the workplace, and can be used to evaluate the impact of interprofessional education efforts, in house team training, and workshops.

A framework for developing a mimetic tensor artificial viscosity for Lagrangian hydrocodes on arbitrary polygonal and polyhedral meshes (u)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lipnikov, Konstantin; Shashkov, Mikhail

2011-01-11

We construct a new mimetic tensor artificial viscosity on general polygonal and polyhedral meshes. The tensor artificial viscosity is based on a mimetic discretization of coordinate invariant operators, divergence of a tensor and gradient of a vector. The focus of this paper is on the symmetric form, div ({mu},{var_epsilon}(u)), of the tensor artificial viscosity where {var_epsilon}(u) is the symmetrized gradient of u and {mu}, is a tensor. The mimetic discretizations of this operator is derived for the case of a full tensor coefficient {mu}, that may reflect a shock direction. We demonstrate performance of the new viscosity for the Nohmore » implosion, Sedov explosion and Saltzman piston problems in both Cartesian and axisymmetric coordinate systems.« less

1H NMR study of the effect of variable ligand on heme oxygenase electronic and molecular structure

PubMed Central

Ma, Li-Hua; Liu, Yangzhong; Zhang, Xuhong; Yoshida, Tadashi; La Mar, Gerd N.

2009-01-01

Heme oxygenase carries out stereospecific catabolism of protohemin to yield iron, CO and biliverdin. Instability of the physiological oxy complex has necessitated the use of model ligands, of which cyanide and azide are amenable to solution NMR characterization. Since cyanide and azide are contrasting models for bound oxygen, it is of interest to characterize differences in their molecular and/or electronic structures. We report on detailed 2D NMR comparison of the azide and cyanide substrate complexes of heme oxygenase from Neisseria meningitidis, which reveals significant and widespread differences in chemical shifts between the two complexes. To differentiate molecular from electronic structural changes between the two complexes, the anisotropy and orientation of the paramagnetic susceptibility tensor were determined for the azide complex for comparison with those for the cyanide complex. Comparison of the predicted and observed dipolar shifts reveals that shift differences are strongly dominated by differences in electronic structure and do not provide any evidence for detectable differences in molecular structure or hydrogen bonding except in the immediate vicinity of the distal ligand. The readily cleaved C-terminus interacts with the active site and saturation-transfer allows difficult heme assignments in the high-spin aquo complex. PMID:18976815

Tensor-based spatiotemporal saliency detection

NASA Astrophysics Data System (ADS)

Dou, Hao; Li, Bin; Deng, Qianqian; Zhang, LiRui; Pan, Zhihong; Tian, Jinwen

2018-03-01

This paper proposes an effective tensor-based spatiotemporal saliency computation model for saliency detection in videos. First, we construct the tensor representation of video frames. Then, the spatiotemporal saliency can be directly computed by the tensor distance between different tensors, which can preserve the complete temporal and spatial structure information of object in the spatiotemporal domain. Experimental results demonstrate that our method can achieve encouraging performance in comparison with the state-of-the-art methods.

Tensor network method for reversible classical computation

NASA Astrophysics Data System (ADS)

Yang, Zhi-Cheng; Kourtis, Stefanos; Chamon, Claudio; Mucciolo, Eduardo R.; Ruckenstein, Andrei E.

2018-03-01

We develop a tensor network technique that can solve universal reversible classical computational problems, formulated as vertex models on a square lattice [Nat. Commun. 8, 15303 (2017), 10.1038/ncomms15303]. By encoding the truth table of each vertex constraint in a tensor, the total number of solutions compatible with partial inputs and outputs at the boundary can be represented as the full contraction of a tensor network. We introduce an iterative compression-decimation (ICD) scheme that performs this contraction efficiently. The ICD algorithm first propagates local constraints to longer ranges via repeated contraction-decomposition sweeps over all lattice bonds, thus achieving compression on a given length scale. It then decimates the lattice via coarse-graining tensor contractions. Repeated iterations of these two steps gradually collapse the tensor network and ultimately yield the exact tensor trace for large systems, without the need for manual control of tensor dimensions. Our protocol allows us to obtain the exact number of solutions for computations where a naive enumeration would take astronomically long times.

Online signature recognition using principal component analysis and artificial neural network

NASA Astrophysics Data System (ADS)

Hwang, Seung-Jun; Park, Seung-Je; Baek, Joong-Hwan

2016-12-01

In this paper, we propose an algorithm for on-line signature recognition using fingertip point in the air from the depth image acquired by Kinect. We extract 10 statistical features from X, Y, Z axis, which are invariant to changes in shifting and scaling of the signature trajectories in three-dimensional space. Artificial neural network is adopted to solve the complex signature classification problem. 30 dimensional features are converted into 10 principal components using principal component analysis, which is 99.02% of total variances. We implement the proposed algorithm and test to actual on-line signatures. In experiment, we verify the proposed method is successful to classify 15 different on-line signatures. Experimental result shows 98.47% of recognition rate when using only 10 feature vectors.

Genten: Software for Generalized Tensor Decompositions v. 1.0.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phipps, Eric T.; Kolda, Tamara G.; Dunlavy, Daniel

Tensors, or multidimensional arrays, are a powerful mathematical means of describing multiway data. This software provides computational means for decomposing or approximating a given tensor in terms of smaller tensors of lower dimension, focusing on decomposition of large, sparse tensors. These techniques have applications in many scientific areas, including signal processing, linear algebra, computer vision, numerical analysis, data mining, graph analysis, neuroscience and more. The software is designed to take advantage of parallelism present emerging computer architectures such has multi-core CPUs, many-core accelerators such as the Intel Xeon Phi, and computation-oriented GPUs to enable efficient processing of large tensors.

OPERATOR NORM INEQUALITIES BETWEEN TENSOR UNFOLDINGS ON THE PARTITION LATTICE

PubMed Central

Wang, Miaoyan; Duc, Khanh Dao; Fischer, Jonathan; Song, Yun S.

2017-01-01

Interest in higher-order tensors has recently surged in data-intensive fields, with a wide range of applications including image processing, blind source separation, community detection, and feature extraction. A common paradigm in tensor-related algorithms advocates unfolding (or flattening) the tensor into a matrix and applying classical methods developed for matrices. Despite the popularity of such techniques, how the functional properties of a tensor changes upon unfolding is currently not well understood. In contrast to the body of existing work which has focused almost exclusively on matricizations, we here consider all possible unfoldings of an order-k tensor, which are in one-to-one correspondence with the set of partitions of {1, …, k}. We derive general inequalities between the lp-norms of arbitrary unfoldings defined on the partition lattice. In particular, we demonstrate how the spectral norm (p = 2) of a tensor is bounded by that of its unfoldings, and obtain an improved upper bound on the ratio of the Frobenius norm to the spectral norm of an arbitrary tensor. For specially-structured tensors satisfying a generalized definition of orthogonal decomposability, we prove that the spectral norm remains invariant under specific subsets of unfolding operations. PMID:28286347

The Twist Tensor Nuclear Norm for Video Completion.

PubMed

Hu, Wenrui; Tao, Dacheng; Zhang, Wensheng; Xie, Yuan; Yang, Yehui

2017-12-01

In this paper, we propose a new low-rank tensor model based on the circulant algebra, namely, twist tensor nuclear norm (t-TNN). The twist tensor denotes a three-way tensor representation to laterally store 2-D data slices in order. On one hand, t-TNN convexly relaxes the tensor multirank of the twist tensor in the Fourier domain, which allows an efficient computation using fast Fourier transform. On the other, t-TNN is equal to the nuclear norm of block circulant matricization of the twist tensor in the original domain, which extends the traditional matrix nuclear norm in a block circulant way. We test the t-TNN model on a video completion application that aims to fill missing values and the experiment results validate its effectiveness, especially when dealing with video recorded by a nonstationary panning camera. The block circulant matricization of the twist tensor can be transformed into a circulant block representation with nuclear norm invariance. This representation, after transformation, exploits the horizontal translation relationship between the frames in a video, and endows the t-TNN model with a more powerful ability to reconstruct panning videos than the existing state-of-the-art low-rank models.

Relativistic interpretation of the nature of the nuclear tensor force

NASA Astrophysics Data System (ADS)

Zong, Yao-Yao; Sun, Bao-Yuan

2018-02-01

The spin-dependent nature of the nuclear tensor force is studied in detail within the relativistic Hartree-Fock approach. The relativistic formalism for the tensor force is supplemented with an additional Lorentz-invariant tensor formalism in the σ-scalar channel, so as to take into account almost fully the nature of the tensor force brought about by the Fock diagrams in realistic nuclei. Specifically, the tensor sum rules are tested for the spin and pseudo-spin partners with and without nodes, to further understand the nature of the tensor force within the relativistic model. It is shown that the interference between the two components of nucleon spinors causes distinct violations of the tensor sum rules in realistic nuclei, mainly due to the opposite signs on the κ quantities of the upper and lower components, as well as the nodal difference. However, the sum rules can be precisely reproduced if the same radial wave functions are taken for the spin/pseudo-spin partners in addition to neglecting the lower/upper components, revealing clearly the nature of the tensor force. Supported by National Natural Science Foundation of China (11375076, 11675065) and the Fundamental Research Funds for the Central Universities (lzujbky-2016-30)

OPERATOR NORM INEQUALITIES BETWEEN TENSOR UNFOLDINGS ON THE PARTITION LATTICE.

PubMed

Wang, Miaoyan; Duc, Khanh Dao; Fischer, Jonathan; Song, Yun S

2017-05-01

Interest in higher-order tensors has recently surged in data-intensive fields, with a wide range of applications including image processing, blind source separation, community detection, and feature extraction. A common paradigm in tensor-related algorithms advocates unfolding (or flattening) the tensor into a matrix and applying classical methods developed for matrices. Despite the popularity of such techniques, how the functional properties of a tensor changes upon unfolding is currently not well understood. In contrast to the body of existing work which has focused almost exclusively on matricizations, we here consider all possible unfoldings of an order- k tensor, which are in one-to-one correspondence with the set of partitions of {1, …, k }. We derive general inequalities between the l p -norms of arbitrary unfoldings defined on the partition lattice. In particular, we demonstrate how the spectral norm ( p = 2) of a tensor is bounded by that of its unfoldings, and obtain an improved upper bound on the ratio of the Frobenius norm to the spectral norm of an arbitrary tensor. For specially-structured tensors satisfying a generalized definition of orthogonal decomposability, we prove that the spectral norm remains invariant under specific subsets of unfolding operations.

L2-Proficiency-Dependent Laterality Shift in Structural Connectivity of Brain Language Pathways.

PubMed

Xiang, Huadong; van Leeuwen, Tessa Marije; Dediu, Dan; Roberts, Leah; Norris, David G; Hagoort, Peter

2015-08-01

Diffusion tensor imaging (DTI) and a longitudinal language learning approach were applied to investigate the relationship between the achieved second language (L2) proficiency during L2 learning and the reorganization of structural connectivity between core language areas. Language proficiency tests and DTI scans were obtained from German students before and after they completed an intensive 6-week course of the Dutch language. In the initial learning stage, with increasing L2 proficiency, the hemispheric dominance of the Brodmann area (BA) 6-temporal pathway (mainly along the arcuate fasciculus) shifted from the left to the right hemisphere. With further increased proficiency, however, lateralization dominance was again found in the left BA6-temporal pathway. This result is consistent with reports in the literature that imply a stronger involvement of the right hemisphere in L2 processing especially for less proficient L2 speakers. This is the first time that an L2 proficiency-dependent laterality shift in the structural connectivity of language pathways during L2 acquisition has been observed to shift from left to right and back to left hemisphere dominance with increasing L2 proficiency. The authors additionally find that changes in fractional anisotropy values after the course are related to the time elapsed between the two scans. The results suggest that structural connectivity in (at least part of) the perisylvian language network may be subject to fast dynamic changes following language learning.

Inflationary tensor perturbations after BICEP2.

PubMed

Caligiuri, Jerod; Kosowsky, Arthur

2014-05-16

The measurement of B-mode polarization of the cosmic microwave background at large angular scales by the BICEP experiment suggests a stochastic gravitational wave background from early-Universe inflation with a surprisingly large amplitude. The power spectrum of these tensor perturbations can be probed both with further measurements of the microwave background polarization at smaller scales and also directly via interferometry in space. We show that sufficiently sensitive high-resolution B-mode measurements will ultimately have the ability to test the inflationary consistency relation between the amplitude and spectrum of the tensor perturbations, confirming their inflationary origin. Additionally, a precise B-mode measurement of the tensor spectrum will predict the tensor amplitude on solar system scales to 20% accuracy for an exact power-law tensor spectrum, so a direct detection will then measure the running of the tensor spectral index to high precision.

Decorated tensor network renormalization for lattice gauge theories and spin foam models

NASA Astrophysics Data System (ADS)

Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian

2016-05-01

Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions.

Gravitoelectromagnetic analogy based on tidal tensors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Costa, L. Filipe O.; Herdeiro, Carlos A. R.

2008-07-15

We propose a new approach to a physical analogy between general relativity and electromagnetism, based on tidal tensors of both theories. Using this approach we write a covariant form for the gravitational analogues of the Maxwell equations, which makes transparent both the similarities and key differences between the two interactions. The following realizations of the analogy are given. The first one matches linearized gravitational tidal tensors to exact electromagnetic tidal tensors in Minkowski spacetime. The second one matches exact magnetic gravitational tidal tensors for ultrastationary metrics to exact magnetic tidal tensors of electromagnetism in curved spaces. In the third wemore » show that our approach leads to a two-step exact derivation of Papapetrou's equation describing the force exerted on a spinning test particle. Analogous scalar invariants built from tidal tensors of both theories are also discussed.« less

Obtaining orthotropic elasticity tensor using entries zeroing method.

NASA Astrophysics Data System (ADS)

Gierlach, Bartosz; Danek, Tomasz

2017-04-01

A generally anisotropic elasticity tensor obtained from measurements can be represented by a tensor belonging to one of eight material symmetry classes. Knowledge of symmetry class and orientation is helpful for describing physical properties of a medium. For each non-trivial symmetry class except isotropic this problem is nonlinear. A common method of obtaining effective tensor is a choosing its non-trivial symmetry class and minimizing Frobenius norm between measured and effective tensor in the same coordinate system. Global optimization algorithm has to be used to determine the best rotation of a tensor. In this contribution, we propose a new approach to obtain optimal tensor, with the assumption that it is orthotropic (or at least has a similar shape to the orthotropic one). In orthotropic form tensor 24 out of 36 entries are zeros. The idea is to minimize the sum of squared entries which are supposed to be equal to zero through rotation calculated with optimization algorithm - in this case Particle Swarm Optimization (PSO) algorithm. Quaternions were used to parametrize rotations in 3D space to improve computational efficiency. In order to avoid a choice of local minima we apply PSO several times and only if we obtain similar results for the third time we consider it as a correct value and finish computations. To analyze obtained results Monte-Carlo method was used. After thousands of single runs of PSO optimization, we obtained values of quaternion parts and plot them. Points concentrate in several points of the graph following the regular pattern. It suggests the existence of more complex symmetry in the analyzed tensor. Then thousands of realizations of generally anisotropic tensor were generated - each tensor entry was replaced with a random value drawn from normal distribution having a mean equal to measured tensor entry and standard deviation of the measurement. Each of these tensors was subject of PSO based optimization delivering quaternion for optimal rotation. Computations were parallelized with OpenMP to decrease computational time what enables different tensors to be processed by different threads. As a result the distributions of rotated tensor entries values were obtained. For the entries which were to be zeroed we can observe almost normal distributions having mean equal to zero or sum of two normal distributions having inverse means. Non-zero entries represent different distributions with two or three maxima. Analysis of obtained results shows that described method produces consistent values of quaternions used to rotate tensors. Despite of less complex target function in a process of optimization in comparison to common approach, entries zeroing method provides results which can be applied to obtain an orthotropic tensor with good reliability. Modification of the method can produce also a tool for obtaining effective tensors belonging to another symmetry classes. This research was supported by the Polish National Science Center under contract No. DEC-2013/11/B/ST10/0472.

Tensor scale: An analytic approach with efficient computation and applications☆

PubMed Central

Xu, Ziyue; Saha, Punam K.; Dasgupta, Soura

2015-01-01

Scale is a widely used notion in computer vision and image understanding that evolved in the form of scale-space theory where the key idea is to represent and analyze an image at various resolutions. Recently, we introduced a notion of local morphometric scale referred to as “tensor scale” using an ellipsoidal model that yields a unified representation of structure size, orientation and anisotropy. In the previous work, tensor scale was described using a 2-D algorithmic approach and a precise analytic definition was missing. Also, the application of tensor scale in 3-D using the previous framework is not practical due to high computational complexity. In this paper, an analytic definition of tensor scale is formulated for n-dimensional (n-D) images that captures local structure size, orientation and anisotropy. Also, an efficient computational solution in 2- and 3-D using several novel differential geometric approaches is presented and the accuracy of results is experimentally examined. Also, a matrix representation of tensor scale is derived facilitating several operations including tensor field smoothing to capture larger contextual knowledge. Finally, the applications of tensor scale in image filtering and n-linear interpolation are presented and the performance of their results is examined in comparison with respective state-of-art methods. Specifically, the performance of tensor scale based image filtering is compared with gradient and Weickert’s structure tensor based diffusive filtering algorithms. Also, the performance of tensor scale based n-linear interpolation is evaluated in comparison with standard n-linear and windowed-sinc interpolation methods. PMID:26236148

Reconstruction of the arcuate fasciculus for surgical planning in the setting of peritumoral edema using two-tensor unscented Kalman filter tractography.

PubMed

Chen, Zhenrui; Tie, Yanmei; Olubiyi, Olutayo; Rigolo, Laura; Mehrtash, Alireza; Norton, Isaiah; Pasternak, Ofer; Rathi, Yogesh; Golby, Alexandra J; O'Donnell, Lauren J

2015-01-01

Diffusion imaging tractography is increasingly used to trace critical fiber tracts in brain tumor patients to reduce the risk of post-operative neurological deficit. However, the effects of peritumoral edema pose a challenge to conventional tractography using the standard diffusion tensor model. The aim of this study was to present a novel technique using a two-tensor unscented Kalman filter (UKF) algorithm to track the arcuate fasciculus (AF) in brain tumor patients with peritumoral edema. Ten right-handed patients with left-sided brain tumors in the vicinity of language-related cortex and evidence of significant peritumoral edema were retrospectively selected for the study. All patients underwent 3-Tesla magnetic resonance imaging (MRI) including a diffusion-weighted dataset with 31 directions. Fiber tractography was performed using both single-tensor streamline and two-tensor UKF tractography. A two-regions-of-interest approach was applied to perform the delineation of the AF. Results from the two different tractography algorithms were compared visually and quantitatively. Using single-tensor streamline tractography, the AF appeared disrupted in four patients and contained few fibers in the remaining six patients. Two-tensor UKF tractography delineated an AF that traversed edematous brain areas in all patients. The volume of the AF was significantly larger on two-tensor UKF than on single-tensor streamline tractography (p < 0.01). Two-tensor UKF tractography provides the ability to trace a larger volume AF than single-tensor streamline tractography in the setting of peritumoral edema in brain tumor patients.

MO-C-17A-08: Evaluation of Lung Deformation Using Three Dimensional Strain Maps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cui, T; Huang, Q; Miller, W

2014-06-15

Purpose: To develop a systematic approach to generate three dimensional (3D) strain maps of lung using the displacement vector field (DVF) during the respiratory deformation, and to demonstrate its application in evaluating deformable image registration (DIR). Methods: A DVF based strain tensor at each voxel of interest (VOI) was calculated from the relative displacements between the VOI and each of the six nearest neighbors. The maximum and minimum stretches of a VOI can be determined by the principal strains (E{sub 1}, E{sub 2} and E{sub 3}), which are the eigenvalues and the corresponding strain tensors. Two healthy volunteers enrolled inmore » this study under IRB-approved protocol, each was scanned using 3D Hyperpolarized He-3 tagging-MRI and 3D proton-MRI with TrueFISP sequence at the endof- inhalation (EOI) and the end-of-exhalation (EOE) phases. 3D DVFs of tagging- and proton-MRI were obtained by the direct measurements of the tagging grid trajectory and by the DIR method implemented in commercial software. Results: 3D strain maps were successfully generated for all DVFs. The principal strain E1s were calculated as 0.43±0.05 and 0.17±0.25 for tagging-MRI and proton-MRI, respectively. The large values of E{sub 1} indicate the predominant lung motion in the superior-inferior (SI) direction. Given that the DVFs from the tagging images are considered as the ground truth, the discrepancies in the DIR-based strain maps suggest the inaccuracy of the DIR algorithm. In the E{sub 1} maps of tagging-MRI for subject 1, the fissures were distinguishable by the larger values (0.49±0.02) from the adjacent tissues (0.41±0.03) due to the larger relative displacement between the lung lobes. Conclusion: We have successfully developed a methodology to generate DVF-based 3D strain maps of lung. It can potentially enable us to better understand the pulmonary biomechanics and to evaluate and improve the DIR algorithms for the lung deformation. We are currently studying more subjects to evaluate this tool.« less

Application of an anisotropic bone-remodelling model based on a damage-repair theory to the analysis of the proximal femur before and after total hip replacement.

PubMed

Doblaré, M; García, J M

2001-09-01

In this work, a new model for internal anisotropic bone remodelling is applied to the study of the remodelling behaviour of the proximal femur before and after total hip replacement (THR). This model considers bone remodelling under the scope of a general damage-repair theory following the principles of continuum damage mechanics. A "damage-repair" tensor is defined in terms of the apparent density and Cowin's "fabric tensor", respectively, associated with porosity and directionality of the trabeculae. The different elements of a thermodynamically consistent damage theory are established, including resorption and apposition criteria, evolution law and rate of remodelling. All of these elements were introduced and discussed in detail in a previous paper (García, J. M., Martinez, M. A., Doblaré, M., 2001. An anisotrophic internal-external bone adaptation model based on a combination of CAO and continuum damage mechanics technologies. Computer Methods in Biomechanics and Biomedical Engineering 4(4), 355-378.), including the definition of the proposed mechanical stimulus and the qualitative properties of the model. In this paper, the fundamentals of the proposed model are briefly reviewed and the computational aspects of its implementation are discussed. This model is then applied to the analysis of the remodelling behaviour of the intact femur obtaining densities and mass principal values and directions very close to the experimental data. The second application involved the proximal femoral extremity after THR and the inclusion of an Exeter prosthesis. As a result of the simulation process, some well-known features previously detected in medical clinics were recovered, such as the stress yielding effect in the proximal part of the implant or the enlargement of the cortical layer at the distal part of the implant. With respect to the anisotropic properties, bone microstructure and local stiffness are known to tend to align with the stress principal directions. This experimental fact is mathematically proved in the framework of this remodelling model and clearly shown in the results corresponding to the intact femur. After THR the degree of anisotropy decreases tending, specifically in the proximal femur, to a more isotropic behaviour.

Shuttle spectrum despreader

NASA Technical Reports Server (NTRS)

1976-01-01

The results of the spread spectrum despreader project are reported and three principal products are designed and tested. The products are, (1) a spread spectrum despreader breadboard, (2) associated test equipment consisting of a spectrum spreader and bit reconstruction/error counter and (3) paper design of a Ku-band receiver which would incorporate the despreader as a principal subsystem. The despreader and test set are designed for maximum flexibility. A choice of unbalanced quadriphase or biphase shift keyed data modulation is available. Selectable integration time and threshold voltages on the despreader further lend true usefulness as laboratory test equipment to the delivered hardware.

Notes on super Killing tensors

NASA Astrophysics Data System (ADS)

Howe, P. S.; Lindström, U.

2016-03-01

The notion of a Killing tensor is generalised to a superspace setting. Conserved quantities associated with these are defined for superparticles and Poisson brackets are used to define a supersymmetric version of the even Schouten-Nijenhuis bracket. Superconformal Killing tensors in flat superspaces are studied for spacetime dimensions 3,4,5,6 and 10. These tensors are also presented in analytic superspaces and super-twistor spaces for 3,4 and 6 dimensions. Algebraic structures associated with superconformal Killing tensors are also briefly discussed.

Tensor Train Neighborhood Preserving Embedding

NASA Astrophysics Data System (ADS)

Wang, Wenqi; Aggarwal, Vaneet; Aeron, Shuchin

2018-05-01

In this paper, we propose a Tensor Train Neighborhood Preserving Embedding (TTNPE) to embed multi-dimensional tensor data into low dimensional tensor subspace. Novel approaches to solve the optimization problem in TTNPE are proposed. For this embedding, we evaluate novel trade-off gain among classification, computation, and dimensionality reduction (storage) for supervised learning. It is shown that compared to the state-of-the-arts tensor embedding methods, TTNPE achieves superior trade-off in classification, computation, and dimensionality reduction in MNIST handwritten digits and Weizmann face datasets.

Scalar and tensor spherical harmonics expansion of the velocity correlation in homogeneous anisotropic turbulence

DOE PAGES

Rubinstein, Robert; Kurien, Susan; Cambon, Claude

2015-06-22

The representation theory of the rotation group is applied to construct a series expansion of the correlation tensor in homogeneous anisotropic turbulence. The resolution of angular dependence is the main analytical difficulty posed by anisotropic turbulence; representation theory parametrises this dependence by a tensor analogue of the standard spherical harmonics expansion of a scalar. As a result, the series expansion is formulated in terms of explicitly constructed tensor bases with scalar coefficients determined by angular moments of the correlation tensor.

Spin and Pseudospin Symmetries of Hellmann Potential with Three Tensor Interactions Using Nikiforov-Uvarov Method

NASA Astrophysics Data System (ADS)

Akpan, N. Ikot; Hassan, Hassanabadi; Tamunoimi, M. Abbey

2015-12-01

The Dirac equation with Hellmann potential is presented in the presence of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT), and Hulthen-type tensor (HLT) interactions by using Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions are obtained approximately within the framework of spin and pseudospin symmetries limit. We have also reported some numerical results and figures to show the effects of the tensor interactions. Special cases of the potential are also discussed.

Intramyocellular lipid dependence on skeletal muscle fiber type and orientation characterized by diffusion tensor imaging and 1H-MRS

NASA Astrophysics Data System (ADS)

Valaparla, Sunil K.; Gao, Feng; Abdul-Ghani, Muhammad; Clarke, Geoffrey D.

2014-03-01

When muscle fibers are aligned with the B0 field, intramyocellular lipids (IMCL), important for providing energy during physical activity, can be resolved in proton magnetic resonance spectra (1H-MRS). Various muscles of the leg differ significantly in their proportion of fibers and angular distribution. This study determined the influence of muscle fiber type and orientation on IMCL using 1H-MRS and diffusion tensor imaging (DTI). Muscle fiber orientation relative to B0 was estimated by pennation angle (PA) measurements from DTI, providing orientation-specific extramyocellular lipid (EMCL) chemical shift data that were used for subject-specific IMCL quantification. Vastus lateralis (VL), tibialis anterior (TA) and soleus (SO) muscles of 6 healthy subjects (21-40 yrs) were studied on a Siemens 3T MRI system with a flex 4-channel coil. 1H-MRS were acquired using stimulated echo acquisition mode (STEAM, TR=3s, TE=270ms). DTI was performed using single shot EPI (b=600s/mm2, 30 directions, TR=4.5s, TE=82ms, and ten×5mm slices) with center slice indexed to the MRS voxel. The average PA's measured from ROI analysis of primary eigenvectors were PA=19.46+/-5.43 for unipennate VL, 15.65+/-3.73 for multipennate SO, and 7.04+/-3.34 for bipennate TA. Chemical shift (CS) was calculated using [3cos2θ-1] dependence: 0.17+/-0.02 for VL, 0.18+/-0.01 for SO and 0.19+/-0.004 ppm for TA. IMCL-CH2 concentrations from spectral analysis were 12.77+/-6.3 for VL, 3.07+/-1.63 for SO and 0.27+/-0.08 mmol/kg ww for TA. Small PA's were measured in TA and large CS with clear separation between EMCL and IMCL peaks were observed. Larger variations in PA were measured VL and SO resulting in an increased overlap of the EMCL on IMCL peaks.

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

PubMed

Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

2007-10-28

Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the previously published state of the art theoretical potential energy curve for Xe(2), are in excellent agreement with the experiment for the first time.

Alkaline-earth metal carboxylates characterized by 43Ca and 87Sr solid-state NMR: impact of metal-amine bonding.

PubMed

Burgess, Kevin M N; Xu, Yang; Leclerc, Matthew C; Bryce, David L

2014-01-06

A series of calcium and strontium complexes featuring aryl carboxylate ligands has been prepared and characterized by alkaline-earth ((43)Ca and (87)Sr) solid-state NMR experiments in a magnetic field of 21.1 T. In the 11 compounds studied as part of this work, a range of coordination motifs are observed including nitrogen atom binding to Ca(2+) and Sr(2+), a binding mode which has not been investigated previously by (43)Ca or (87)Sr solid-state NMR. (43)Ca isotopic enrichment has enabled the full characterization of the (43)Ca electric field gradient (EFG) and chemical shift tensors of the two calcium sites in calcium p-aminosalicylate (Ca(pams)), where both NMR interactions are affected by the presence of a nitrogen atom in the first coordination sphere of one of the metal sites. The (43)Ca isotropic chemical shift is sensitive to the Ca-N distance as exemplified by the NMR parameters of a second form of Ca(pams) and density functional theory (DFT) calculations. Studies of the strontium analogue, Sr(pams), confirm a similar sensitivity of the (87)Sr EFG tensor to the presence or absence of nitrogen in the first coordination sphere. To our knowledge, this is the first systematic (87)Sr NMR study of strontium complexes featuring organic ligands. The |CQ((87)Sr)| values are found to be sensitive to the coordination number about Sr(2+). In general, this work has also established a larger data set of reliable experimental |CQ((43)Ca)| values which correlate well with those obtained using gauge-including projector-augmented-wave (GIPAW) DFT calculations. It is found that the use of a recently recommended quadrupole moment for (43)Ca, -44.4 mbarn, improves the agreement with experimental values. This contribution lays the groundwork for the interpretation of (43)Ca and (87)Sr NMR spectra of more challenging systems, particularly where nitrogen-alkaline earth metal bonding is occurring.

Orbit determination singularities in the Doppler tracking of a planetary orbiter

NASA Technical Reports Server (NTRS)

Wood, L. J.

1985-01-01

On a number of occasions, spacecraft launched by the U.S. have been placed into orbit about the moon, Venus, or Mars. It is pointed out that, in particular, in planetary orbiter missions two-way coherent Doppler data have provided the principal data type for orbit determination applications. The present investigation is concerned with the problem of orbit determination on the basis of Doppler tracking data in the case of a spacecraft in orbit about a natural body other than the earth or the sun. Attention is given to Doppler shift associated with a planetary orbiter, orbit determination using a zeroth-order model for the Doppler shift, and orbit determination using a first-order model for the Doppler shift.

Geometry of Lax pairs: Particle motion and Killing-Yano tensors

NASA Astrophysics Data System (ADS)

Cariglia, Marco; Frolov, Valeri P.; Krtouš, Pavel; Kubizňák, David

2013-01-01

A geometric formulation of the Lax pair equation on a curved manifold is studied using the phase-space formalism. The corresponding (covariantly conserved) Lax tensor is defined and the method of generation of constants of motion from it is discussed. It is shown that when the Hamilton equations of motion are used, the conservation of the Lax tensor translates directly to the well-known Lax pair equation, with one matrix identified with components of the Lax tensor and the other matrix constructed from the (metric) connection. A generalization to Clifford objects is also discussed. Nontrivial examples of Lax tensors for geodesic and charged particle motion are found in spacetimes admitting a hidden symmetry of Killing-Yano tensors.

On Lovelock analogs of the Riemann tensor

NASA Astrophysics Data System (ADS)

Camanho, Xián O.; Dadhich, Naresh

2016-03-01

It is possible to define an analog of the Riemann tensor for Nth order Lovelock gravity, its characterizing property being that the trace of its Bianchi derivative yields the corresponding analog of the Einstein tensor. Interestingly there exist two parallel but distinct such analogs and the main purpose of this note is to reconcile both formulations. In addition we will introduce a simple tensor identity and use it to show that any pure Lovelock vacuum in odd d=2N+1 dimensions is Lovelock flat, i.e. any vacuum solution of the theory has vanishing Lovelock-Riemann tensor. Further, in the presence of cosmological constant it is the Lovelock-Weyl tensor that vanishes.

MRI diffusion tensor reconstruction with PROPELLER data acquisition.

PubMed

Cheryauka, Arvidas B; Lee, James N; Samsonov, Alexei A; Defrise, Michel; Gullberg, Grant T

2004-02-01

MRI diffusion imaging is effective in measuring the diffusion tensor in brain, cardiac, liver, and spinal tissue. Diffusion tensor tomography MRI (DTT MRI) method is based on reconstructing the diffusion tensor field from measurements of projections of the tensor field. Projections are obtained by appropriate application of rotated diffusion gradients. In the present paper, the potential of a novel data acquisition scheme, PROPELLER (Periodically Rotated Overlapping ParallEL Lines with Enhanced Reconstruction), is examined in combination with DTT MRI for its capability and sufficiency for diffusion imaging. An iterative reconstruction algorithm is used to reconstruct the diffusion tensor field from rotated diffusion weighted blades by appropriate rotated diffusion gradients. DTT MRI with PROPELLER data acquisition shows significant potential to reduce the number of weighted measurements, avoid ambiguity in reconstructing diffusion tensor parameters, increase signal-to-noise ratio, and decrease the influence of signal distortion.

Anisotropic tensor power spectrum at interferometer scales induced by tensor squeezed non-Gaussianity

NASA Astrophysics Data System (ADS)

Ricciardone, Angelo; Tasinato, Gianmassimo

2018-02-01

We develop a scenario of inflation with spontaneously broken time and space diffeomorphisms, with distinctive features for the primordial tensor modes. Inflationary tensor fluctuations are not conserved outside the horizon, and can acquire a mass during the inflationary epoch. They can evade the Higuchi bound around de Sitter space, thanks to interactions with the fields driving expansion. Correspondingly, the primordial stochastic gravitational wave background (SGWB) is characterised by a tuneable scale dependence, and can be detectable at interferometer scales. In this set-up, tensor non-Gaussianity can be parametrically enhanced in the squeezed limit. This induces a coupling between long and short tensor modes, leading to a specific quadrupolar anisotropy in the primordial SGWB spectrum, which can be used to build estimators for tensor non-Gaussianity. We analyse how our inflationary system can be tested with interferometers, also discussing how an interferometer can be sensitive to a primordial anisotropic SGWB.

Current density tensors

NASA Astrophysics Data System (ADS)

Lazzeretti, Paolo

2018-04-01

It is shown that nonsymmetric second-rank current density tensors, related to the current densities induced by magnetic fields and nuclear magnetic dipole moments, are fundamental properties of a molecule. Together with magnetizability, nuclear magnetic shielding, and nuclear spin-spin coupling, they completely characterize its response to magnetic perturbations. Gauge invariance, resolution into isotropic, deviatoric, and antisymmetric parts, and contributions of current density tensors to magnetic properties are discussed. The components of the second-rank tensor properties are rationalized via relationships explicitly connecting them to the direction of the induced current density vectors and to the components of the current density tensors. The contribution of the deviatoric part to the average value of magnetizability, nuclear shielding, and nuclear spin-spin coupling, uniquely determined by the antisymmetric part of current density tensors, vanishes identically. The physical meaning of isotropic and anisotropic invariants of current density tensors has been investigated, and the connection between anisotropy magnitude and electron delocalization has been discussed.

Entanglement branching operator

NASA Astrophysics Data System (ADS)

Harada, Kenji

2018-01-01

We introduce an entanglement branching operator to split a composite entanglement flow in a tensor network which is a promising theoretical tool for many-body systems. We can optimize an entanglement branching operator by solving a minimization problem based on squeezing operators. The entanglement branching is a new useful operation to manipulate a tensor network. For example, finding a particular entanglement structure by an entanglement branching operator, we can improve a higher-order tensor renormalization group method to catch a proper renormalization flow in a tensor network space. This new method yields a new type of tensor network states. The second example is a many-body decomposition of a tensor by using an entanglement branching operator. We can use it for a perfect disentangling among tensors. Applying a many-body decomposition recursively, we conceptually derive projected entangled pair states from quantum states that satisfy the area law of entanglement entropy.

Spacetime encodings. IV. The relationship between Weyl curvature and Killing tensors in stationary axisymmetric vacuum spacetimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brink, Jeandrew

The problem of obtaining an explicit representation for the fourth invariant of geodesic motion (generalized Carter constant) of an arbitrary stationary axisymmetric vacuum spacetime generated from an Ernst potential is considered. The coupling between the nonlocal curvature content of the spacetime as encoded in the Weyl tensor, and the existence of a Killing tensor is explored and a constructive, algebraic test for a fourth-order Killing tensor suggested. The approach used exploits the variables defined for the Baecklund transformations to clarify the relationship between Weyl curvature, constants of geodesic motion, expressed as Killing tensors, and the solution-generation techniques. A new symmetricmore » noncovariant formulation of the Killing equations is given. This formulation transforms the problem of looking for fourth-order Killing tensors in 4D into one of looking for four interlocking two-manifolds admitting fourth-order Killing tensors in 2D.« less

Tensor Based Representation and Analysis of Diffusion-Weighted Magnetic Resonance Images

ERIC Educational Resources Information Center

Barmpoutis, Angelos

2009-01-01

Cartesian tensor bases have been widely used to model spherical functions. In medical imaging, tensors of various orders can approximate the diffusivity function at each voxel of a diffusion-weighted MRI data set. This approximation produces tensor-valued datasets that contain information about the underlying local structure of the scanned tissue.…

Monograph On Tensor Notations

NASA Technical Reports Server (NTRS)

Sirlin, Samuel W.

1993-01-01

Eight-page report describes systems of notation used most commonly to represent tensors of various ranks, with emphasis on tensors in Cartesian coordinate systems. Serves as introductory or refresher text for scientists, engineers, and others familiar with basic concepts of coordinate systems, vectors, and partial derivatives. Indicial tensor, vector, dyadic, and matrix notations, and relationships among them described.

Einstein Revisited - Gravity in Curved Spacetime Without Event Horizons

NASA Astrophysics Data System (ADS)

Leiter, Darryl

2000-04-01

In terms of covariant derivatives with respect to flat background spacetimes upon which the physical curved spacetime is imposed (1), covariant conservation of energy momentum requires, via the Bianchi Identity, that the Einstein tensor be equated to the matter energy momentum tensor. However the Einstein tensor covariantly splits (2) into two tensor parts: (a) a term proportional to the gravitational stress energy momentum tensor, and (b) an anti-symmetric tensor which obeys a covariant 4-divergence identity called the Freud Identity. Hence covariant conservation of energy momentum requires, via the Freud Identity, that the Freud tensor be equal to a constant times the matter energy momentum tensor. The resultant field equations (3) agree with the Einstein equations to first order, but differ in higher orders (4) such that black holes are replaced by "red holes" i.e., dense objects collapsed inside of their photon orbits with no event horizons. (1) Rosen, N., (1963), Ann. Phys. v22, 1; (2) Rund, H., (1991), Alg. Grps. & Geom. v8, 267; (3) Yilmaz, Hl, (1992), Nuo. Cim. v107B, 946; (4) Roberstson, S., (1999),Ap.J. v515, 365.

A Tensor-Based Subspace Approach for Bistatic MIMO Radar in Spatial Colored Noise

PubMed Central

Wang, Xianpeng; Wang, Wei; Li, Xin; Wang, Junxiang

2014-01-01

In this paper, a new tensor-based subspace approach is proposed to estimate the direction of departure (DOD) and the direction of arrival (DOA) for bistatic multiple-input multiple-output (MIMO) radar in the presence of spatial colored noise. Firstly, the received signals can be packed into a third-order measurement tensor by exploiting the inherent structure of the matched filter. Then, the measurement tensor can be divided into two sub-tensors, and a cross-covariance tensor is formulated to eliminate the spatial colored noise. Finally, the signal subspace is constructed by utilizing the higher-order singular value decomposition (HOSVD) of the cross-covariance tensor, and the DOD and DOA can be obtained through the estimation of signal parameters via rotational invariance technique (ESPRIT) algorithm, which are paired automatically. Since the multidimensional inherent structure and the cross-covariance tensor technique are used, the proposed method provides better angle estimation performance than Chen's method, the ESPRIT algorithm and the multi-SVD method. Simulation results confirm the effectiveness and the advantage of the proposed method. PMID:24573313

A tensor-based subspace approach for bistatic MIMO radar in spatial colored noise.

PubMed

Wang, Xianpeng; Wang, Wei; Li, Xin; Wang, Junxiang

2014-02-25

In this paper, a new tensor-based subspace approach is proposed to estimate the direction of departure (DOD) and the direction of arrival (DOA) for bistatic multiple-input multiple-output (MIMO) radar in the presence of spatial colored noise. Firstly, the received signals can be packed into a third-order measurement tensor by exploiting the inherent structure of the matched filter. Then, the measurement tensor can be divided into two sub-tensors, and a cross-covariance tensor is formulated to eliminate the spatial colored noise. Finally, the signal subspace is constructed by utilizing the higher-order singular value decomposition (HOSVD) of the cross-covariance tensor, and the DOD and DOA can be obtained through the estimation of signal parameters via rotational invariance technique (ESPRIT) algorithm, which are paired automatically. Since the multidimensional inherent structure and the cross-covariance tensor technique are used, the proposed method provides better angle estimation performance than Chen's method, the ESPRIT algorithm and the multi-SVD method. Simulation results confirm the effectiveness and the advantage of the proposed method.

Tensor-based Dictionary Learning for Spectral CT Reconstruction

PubMed Central

Zhang, Yanbo; Wang, Ge

2016-01-01

Spectral computed tomography (CT) produces an energy-discriminative attenuation map of an object, extending a conventional image volume with a spectral dimension. In spectral CT, an image can be sparsely represented in each of multiple energy channels, and are highly correlated among energy channels. According to this characteristics, we propose a tensor-based dictionary learning method for spectral CT reconstruction. In our method, tensor patches are extracted from an image tensor, which is reconstructed using the filtered backprojection (FBP), to form a training dataset. With the Candecomp/Parafac decomposition, a tensor-based dictionary is trained, in which each atom is a rank-one tensor. Then, the trained dictionary is used to sparsely represent image tensor patches during an iterative reconstruction process, and the alternating minimization scheme is adapted for optimization. The effectiveness of our proposed method is validated with both numerically simulated and real preclinical mouse datasets. The results demonstrate that the proposed tensor-based method generally produces superior image quality, and leads to more accurate material decomposition than the currently popular popular methods. PMID:27541628

An efficient tensor transpose algorithm for multicore CPU, Intel Xeon Phi, and NVidia Tesla GPU

NASA Astrophysics Data System (ADS)

Lyakh, Dmitry I.

2015-04-01

An efficient parallel tensor transpose algorithm is suggested for shared-memory computing units, namely, multicore CPU, Intel Xeon Phi, and NVidia GPU. The algorithm operates on dense tensors (multidimensional arrays) and is based on the optimization of cache utilization on x86 CPU and the use of shared memory on NVidia GPU. From the applied side, the ultimate goal is to minimize the overhead encountered in the transformation of tensor contractions into matrix multiplications in computer implementations of advanced methods of quantum many-body theory (e.g., in electronic structure theory and nuclear physics). A particular accent is made on higher-dimensional tensors that typically appear in the so-called multireference correlated methods of electronic structure theory. Depending on tensor dimensionality, the presented optimized algorithms can achieve an order of magnitude speedup on x86 CPUs and 2-3 times speedup on NVidia Tesla K20X GPU with respect to the naïve scattering algorithm (no memory access optimization). The tensor transpose routines developed in this work have been incorporated into a general-purpose tensor algebra library (TAL-SH).

Local recovery of lithospheric stress tensor from GOCE gravitational tensor

NASA Astrophysics Data System (ADS)

Eshagh, Mehdi

2017-04-01

The sublithospheric stress due to mantle convection can be computed from gravity data and propagated through the lithosphere by solving the boundary-value problem of elasticity for the Earth's lithosphere. In this case, a full tensor of stress can be computed at any point inside this elastic layer. Here, we present mathematical foundations for recovering such a tensor from gravitational tensor measured at satellite altitudes. The mathematical relations will be much simpler in this way than the case of using gravity data as no derivative of spherical harmonics (SHs) or Legendre polynomials is involved in the expressions. Here, new relations between the SH coefficients of the stress and gravitational tensor elements are presented. Thereafter, integral equations are established from them to recover the elements of stress tensor from those of the gravitational tensor. The integrals have no closed-form kernels, but they are easy to invert and their spatial truncation errors are reducible. The integral equations are used to invert the real data of the gravity field and steady-state ocean circulation explorer mission (GOCE), in 2009 November, over the South American plate and its surroundings to recover the stress tensor at a depth of 35 km. The recovered stress fields are in good agreement with the tectonic and geological features of the area.

Collaboration for the Effective and Efficient Management of School Financial Resources

ERIC Educational Resources Information Center

Mestry, Raj; Govindasamy, Vanitha

2013-01-01

This paper examines the collaborative relationship between principals and School Governing Bodies (SGBs), and how this impacts on the management of financial resources in public schools. In South Africa, educational trends such as decentralisation, the shift of responsibility in roles, community involvement, building of partnerships and…

Creating Inclusive Schools for All Students

ERIC Educational Resources Information Center

Causton-Theoharis, Julie; Theoharis, George

2008-01-01

In this article, a former principal at Falk Elementary School in Madison, Wisconsin, describes his school's shift as it sought to create an inclusive school for all students and establish an authentic sense of belonging. Nationwide, schools and districts from Concord, New Hampshire, to Whittier, California, and from Cambridge, Massachusetts, to…

Mentoring for School Leadership in South Africa: Diversity, Dissimilarity and Disadvantage

ERIC Educational Resources Information Center

Moorosi, Pontso

2012-01-01

In South Africa, until recently, mentoring has not been formalized as part of school leadership induction programmes or of leadership professional development. However, the South African government identified mentoring as a distinctive aspect of its pilot leadership development programme for school principals. This programme signalled a shift from…

The Rationality of Alcoholics Anonymous and the Spirituality of Rational Emotive Behavior Therapy.

ERIC Educational Resources Information Center

Velten, Emmett

1996-01-01

Argues that Alcoholics Anonymous (AA) and Rational Emotive Behavior Therapy (REBT) share important rational objectives and numerous cognitive-behavioral methods. Both emphasize a philosophical shift as a principal ingredient for change. Provides definitions of rationality and spirituality and explains how REBT and smart recovery are spiritual…

EFFECT OF PH ON METABOLIC PATHWAY SHIFT IN BUTYRIC ACID FERMENTATION BY C CLOSTRIDIUM TYROBUTYRICUM. (R829479C016)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

A Stay-Rich View of the New Global Economy

ERIC Educational Resources Information Center

Trusteeship, 2011

2011-01-01

Major demographic changes around the world. Disproportionate sovereign debt. A shift from North America, Western Europe, and Japan to emerging economies as centers of growth. Unprecedented levels of market risk and volatility. The structure of the global economy is undergoing significant changes. Michael Oyster, managing principal of Fund…

CHLORIDE POISONING OF WATER GAS SHIFT ACTIVITY ON NICKEL CATALYSTS DURING STEAM REFORMING. (R822721C633)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

A continuous tensor field approximation of discrete DT-MRI data for extracting microstructural and architectural features of tissue.

PubMed

Pajevic, Sinisa; Aldroubi, Akram; Basser, Peter J

2002-01-01

The effective diffusion tensor of water, D, measured by diffusion tensor MRI (DT-MRI), is inherently a discrete, noisy, voxel-averaged sample of an underlying macroscopic effective diffusion tensor field, D(x). Within fibrous tissues this field is presumed to be continuous and smooth at a gross anatomical length scale. Here a new, general mathematical framework is proposed that uses measured DT-MRI data to produce a continuous approximation to D(x). One essential finding is that the continuous tensor field representation can be constructed by repeatedly performing one-dimensional B-spline transforms of the DT-MRI data. The fidelity and noise-immunity of this approximation are tested using a set of synthetically generated tensor fields to which background noise is added via Monte Carlo methods. Generally, these tensor field templates are reproduced faithfully except at boundaries where diffusion properties change discontinuously or where the tensor field is not microscopically homogeneous. Away from such regions, the tensor field approximation does not introduce bias in useful DT-MRI parameters, such as Trace(D(x)). It also facilitates the calculation of several new parameters, particularly differential quantities obtained from the tensor of spatial gradients of D(x). As an example, we show that they can identify tissue boundaries across which diffusion properties change rapidly using in vivo human brain data. One important application of this methodology is to improve the reliability and robustness of DT-MRI fiber tractography.

Solution NMR characterization of magnetic/electronic properties of azide and cyanide-inhibited substrate complexes of human heme oxygenase: implications for steric ligand tilt.

PubMed

Peng, Dungeng; Ogura, Hiroshi; Ma, Li-Hua; Evans, John P; de Montellano, Paul R Ortiz; La Mar, Gerd N

2013-04-01

Solution 2D (1)H NMR was carried out on the azide-ligated substrate complex of human heme oxygenase, hHO, to provide information on the active site molecular structure, chromophore electronic/magnetic properties, and the distal H-bond network linked to the exogenous ligand by catalytically relevant oriented water molecules. While 2D NMR exhibited very similar patterns of two-dimensional nuclear Overhauser spectroscopy cross peaks of residues with substrate and among residues as the previously characterized cyanide complex, significant, broadly distributed chemical shift differences were observed for both labile and non-labile protons. The anisotropy and orientation of the paramagnetic susceptibility tensor, χ, were determined for both the azide and cyanide complexes. The most significant difference observed is the tilt of the major magnetic axes from the heme normal, which is only half as large for the azide than cyanide ligand, with each ligand tilted toward the catalytically cleaved α-meso position. The difference in chemical shifts is quantitatively correlated with differences in dipolar shifts in the respective complexes for all but the distal helix. The necessity of considering dipolar shifts, and hence determination of the orientation/anisotropy of χ, in comparing chemical shifts involving paramagnetic complexes, is emphasized. The analysis shows that the H-bond network cannot detect significant differences in H-bond acceptor properties of cyanide versus azide ligands. Lastly, significant retardation of distal helix labile proton exchange upon replacing cyanide with azide indicates that the dynamic stability of the distal helix is increased upon decreasing the steric interaction of the ligand with the distal helix. Copyright © 2013. Published by Elsevier Inc.

Determination of NH proton chemical shift anisotropy with 14N-1H heteronuclear decoupling using ultrafast magic angle spinning solid-state NMR

NASA Astrophysics Data System (ADS)

Pandey, Manoj Kumar; Nishiyama, Yusuke

2015-12-01

The extraction of chemical shift anisotropy (CSA) tensors of protons either directly bonded to 14N nuclei (I = 1) or lying in their vicinity using rotor-synchronous recoupling pulse sequence is always fraught with difficulty due to simultaneous recoupling of 14N-1H heteronuclear dipolar couplings and the lack of methods to efficiently decouple these interactions. This difficulty mainly arises from the presence of large 14N quadrupolar interactions in comparison to the rf field that can practically be achieved. In the present work it is demonstrated that the application of on-resonance 14N-1H decoupling with rf field strength ∼30 times weaker than the 14N quadrupolar coupling during 1H CSA recoupling under ultrafast MAS (90 kHz) results in CSA lineshapes that are free from any distortions from recoupled 14N-1H interactions. With the use of extensive numerical simulations we have shown the applicability of our proposed method on a naturally abundant L-Histidine HCl·H2O sample.

Electromagnetic scattering by a uniaxial anisotropic sphere located in an off-axis Bessel beam.

PubMed

Qu, Tan; Wu, Zhen-Sen; Shang, Qing-Chao; Li, Zheng-Jun; Bai, Lu

2013-08-01

Electromagnetic scattering of a zero-order Bessel beam by an anisotropic spherical particle in the off-axis configuration is investigated. Based on the spherical vector wave functions, the expansion expression of the zero-order Bessel beam is derived, and its convergence is numerically discussed in detail. Utilizing the tangential continuity of the electromagnetic fields, the expressions of scattering coefficients are given. The effects of the conical angle of the wave vector components of the zero-order Bessel beam, the ratio of the radius of the sphere to the central spot radius of the zero-order Bessel beam, the shift of the beam waist center position along both the x and y axes, the permittivity and permeability tensor elements, and the loss of the sphere on the radar cross section (RCS) are numerically analyzed. It is revealed that the maximum RCS appears in the conical direction or neighboring direction when the sphere is illuminated by a zero-order Bessel beam. Furthermore, the RCS will decrease and the symmetry is broken with the shift of the beam waist center.

Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation

NASA Astrophysics Data System (ADS)

Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Kumar, Rakesh

2018-03-01

In the present work, Density Functional Theory (DFT) was first time employed to investigate the interaction between new drug (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (Syndros) and the CNT(6,6-6) Nanotube in the gaseous phase. The interaction effects of compounds Syndros and CNT (6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. The electronic spectra of the Syndros and the complex CNT(6,6-6)/Syndros in the gas phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for the formation of adsorption effect on maximum wavelength of the Syndros. Nucleus-Independent Chemical Shifts (NICS) calculations have also been carried out for the compound Syndors and the complex CNT(6,6-6)/Syndros and the aromaticity of the compound Syndors before and after interaction with the CNT(6,6-6) Nanotube was investigated.

First-principles calculations of finite temperature Sc and O NMR parameters in Pb(Sc2/3W1/3)O3

NASA Astrophysics Data System (ADS)

Krakauer, Henry; Walter, Eric J.; Ellden, Jeremy; Hoatson, Gina L.; Vold, Robert L.

2012-02-01

Understanding the dynamics of complex relaxor ferroelectrics is important to characterizing their large electromechanical coupling. Preliminary NMR measurements of Sc electric-field-gradients (EFG) in Pb(Sc2/3W1/3)O3 (PSW) show a strong temperature dependence in the range T = 250 - 330 K. To understand this behavior, we use the first-principles GIPAWootnotetextC. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001); method within the Quantum Espresso (QE) packageootnotetextP. Giannozzi et al., Journal of Physics: Condensed Matter 21, 395502 (2009) to calculate ^45Sc and ^17O chemical-shifts and EFG tensors. To study finite temperature effects, we incorporate the thermal expansion of the lattice and sample thermal disorder, using the phonon degrees of freedom. As in our previous studies of perovksites,ootnotetextD. L. Pechkis, E. J. Walter, and H. Krakauer. J. Chem. Phys. 135, 114507 (2011); ibid. 131, 184511 (2009) we show that the ^17O chemical shifts in PSW also exhibit a linear correlation with the nearest-neighbor B-O bond length.

Model with two periods of inflation

NASA Astrophysics Data System (ADS)

Schettler, Simon; Schaffner-Bielich, Jürgen

2016-01-01

A scenario with two subsequent periods of inflationary expansion in the very early Universe is examined. The model is based on a potential motivated by symmetries being found in field theory at high energy. For various parameter sets of the potential, the spectra of scalar and tensor perturbations that are expected to originate from this scenario are calculated. Also the beginning of the reheating epoch connecting the second inflation with thermal equilibrium is studied. Perturbations with wavelengths leaving the horizon around the transition between the two inflations are special: It is demonstrated that the power spectrum at such scales deviates significantly from expectations based on measurements of the cosmic microwave background. This supports the conclusion that parameters for which this part of the spectrum leaves observable traces in the cosmic microwave background must be excluded. Parameters entailing a very efficient second inflation correspond to standard small-field inflation and can meet observational constraints. Particular attention is paid to the case where the second inflation leads solely to a shift of the observable spectrum from the first inflation. A viable scenario requires this shift to be small.

Mapping the absolute magnetic field and evaluating the quadratic Zeeman-effect-induced systematic error in an atom interferometer gravimeter

NASA Astrophysics Data System (ADS)

Hu, Qing-Qing; Freier, Christian; Leykauf, Bastian; Schkolnik, Vladimir; Yang, Jun; Krutzik, Markus; Peters, Achim

2017-09-01

Precisely evaluating the systematic error induced by the quadratic Zeeman effect is important for developing atom interferometer gravimeters aiming at an accuracy in the μ Gal regime (1 μ Gal =10-8m /s2 ≈10-9g ). This paper reports on the experimental investigation of Raman spectroscopy-based magnetic field measurements and the evaluation of the systematic error in the gravimetric atom interferometer (GAIN) due to quadratic Zeeman effect. We discuss Raman duration and frequency step-size-dependent magnetic field measurement uncertainty, present vector light shift and tensor light shift induced magnetic field measurement offset, and map the absolute magnetic field inside the interferometer chamber of GAIN with an uncertainty of 0.72 nT and a spatial resolution of 12.8 mm. We evaluate the quadratic Zeeman-effect-induced gravity measurement error in GAIN as 2.04 μ Gal . The methods shown in this paper are important for precisely mapping the absolute magnetic field in vacuum and reducing the quadratic Zeeman-effect-induced systematic error in Raman transition-based precision measurements, such as atomic interferometer gravimeters.

Traumatic brain injury impairs small-world topology

PubMed Central

Pandit, Anand S.; Expert, Paul; Lambiotte, Renaud; Bonnelle, Valerie; Leech, Robert; Turkheimer, Federico E.

2013-01-01

Objective: We test the hypothesis that brain networks associated with cognitive function shift away from a “small-world” organization following traumatic brain injury (TBI). Methods: We investigated 20 TBI patients and 21 age-matched controls. Resting-state functional MRI was used to study functional connectivity. Graph theoretical analysis was then applied to partial correlation matrices derived from these data. The presence of white matter damage was quantified using diffusion tensor imaging. Results: Patients showed characteristic cognitive impairments as well as evidence of damage to white matter tracts. Compared to controls, the graph analysis showed reduced overall connectivity, longer average path lengths, and reduced network efficiency. A particular impact of TBI is seen on a major network hub, the posterior cingulate cortex. Taken together, these results confirm that a network critical to cognitive function shows a shift away from small-world characteristics. Conclusions: We provide evidence that key brain networks involved in supporting cognitive function become less small-world in their organization after TBI. This is likely to be the result of diffuse white matter damage, and may be an important factor in producing cognitive impairment after TBI. PMID:23596068

Tensor Calculus: Unlearning Vector Calculus

ERIC Educational Resources Information Center

Lee, Wha-Suck; Engelbrecht, Johann; Moller, Rita

2018-01-01

Tensor calculus is critical in the study of the vector calculus of the surface of a body. Indeed, tensor calculus is a natural step-up for vector calculus. This paper presents some pitfalls of a traditional course in vector calculus in transitioning to tensor calculus. We show how a deeper emphasis on traditional topics such as the Jacobian can…

Killing-Yano tensors in spaces admitting a hypersurface orthogonal Killing vector

NASA Astrophysics Data System (ADS)

Garfinkle, David; Glass, E. N.

2013-03-01

Methods are presented for finding Killing-Yano tensors, conformal Killing-Yano tensors, and conformal Killing vectors in spacetimes with a hypersurface orthogonal Killing vector. These methods are similar to a method developed by the authors for finding Killing tensors. In all cases one decomposes both the tensor and the equation it satisfies into pieces along the Killing vector and pieces orthogonal to the Killing vector. Solving the separate equations that result from this decomposition requires less computing than integrating the original equation. In each case, examples are given to illustrate the method.

Killing-Yano tensors of order n - 1

NASA Astrophysics Data System (ADS)

Batista, Carlos

2014-08-01

The properties of a Killing-Yano tensor of order n-1 in an n-dimensional manifold are investigated. The integrability conditions are worked out and all metrics admitting a Killing-Yano tensor of order n-1 are found. A connection between such tensors and a generalization of the concept of angular momentum is pointed out. A theorem on how to generate closed conformal Killing vectors using the symmetries of a manifold is proved and used to find all Killing-Yano tensors of order n-1 of a maximally symmetric space.

Dictionary-Based Tensor Canonical Polyadic Decomposition

NASA Astrophysics Data System (ADS)

Cohen, Jeremy Emile; Gillis, Nicolas

2018-04-01

To ensure interpretability of extracted sources in tensor decomposition, we introduce in this paper a dictionary-based tensor canonical polyadic decomposition which enforces one factor to belong exactly to a known dictionary. A new formulation of sparse coding is proposed which enables high dimensional tensors dictionary-based canonical polyadic decomposition. The benefits of using a dictionary in tensor decomposition models are explored both in terms of parameter identifiability and estimation accuracy. Performances of the proposed algorithms are evaluated on the decomposition of simulated data and the unmixing of hyperspectral images.

Decomposition of a symmetric second-order tensor

NASA Astrophysics Data System (ADS)

Heras, José A.

2018-05-01

In the three-dimensional space there are different definitions for the dot and cross products of a vector with a second-order tensor. In this paper we show how these products can uniquely be defined for the case of symmetric tensors. We then decompose a symmetric second-order tensor into its ‘dot’ part, which involves the dot product, and the ‘cross’ part, which involves the cross product. For some physical applications, this decomposition can be interpreted as one in which the dot part identifies with the ‘parallel’ part of the tensor and the cross part identifies with the ‘perpendicular’ part. This decomposition of a symmetric second-order tensor may be suitable for undergraduate courses of vector calculus, mechanics and electrodynamics.

On physical property tensors invariant under line groups.

PubMed

Litvin, Daniel B

2014-03-01

The form of physical property tensors of a quasi-one-dimensional material such as a nanotube or a polymer can be determined from the point group of its symmetry group, one of an infinite number of line groups. Such forms are calculated using a method based on the use of trigonometric summations. With this method, it is shown that materials invariant under infinite subsets of line groups have physical property tensors of the same form. For line group types of a family of line groups characterized by an index n and a physical property tensor of rank m, the form of the tensor for all line group types indexed with n > m is the same, leaving only a finite number of tensor forms to be determined.