Actinide electronic structure and atomic forces

NASA Astrophysics Data System (ADS)

Albers, R. C.; Rudin, Sven P.; Trinkle, Dallas R.; Jones, M. D.

2000-07-01

We have developed a new method[1] of fitting tight-binding parameterizations based on functional forms developed at the Naval Research Laboratory.[2] We have applied these methods to actinide metals and report our success using them (see below). The fitting procedure uses first-principles local-density-approximation (LDA) linear augmented plane-wave (LAPW) band structure techniques[3] to first calculate an electronic-structure band structure and total energy for fcc, bcc, and simple cubic crystal structures for the actinide of interest. The tight-binding parameterization is then chosen to fit the detailed energy eigenvalues of the bands along symmetry directions, and the symmetry of the parameterization is constrained to agree with the correct symmetry of the LDA band structure at each eigenvalue and k-vector that is fit to. By fitting to a range of different volumes and the three different crystal structures, we find that the resulting parameterization is robust and appears to accurately calculate other crystal structures and properties of interest.

Spread-Spectrum Beamforming and Clutter Filtering for Plane-Wave Color Doppler Imaging.

PubMed

Mansour, Omar; Poepping, Tamie L; Lacefield, James C

2016-07-21

Plane-wave imaging is desirable for its ability to achieve high frame rates, allowing the capture of fast dynamic events and continuous Doppler data. In most implementations of plane-wave imaging, multiple low-resolution images from different plane wave tilt angles are compounded to form a single high-resolution image, thereby reducing the frame rate. Compounding improves the lateral beam profile in the high-resolution image, but it also acts as a low-pass filter in slow time that causes attenuation and aliasing of signals with high Doppler shifts. This paper introduces a spread-spectrum color Doppler imaging method that produces high-resolution images without the use of compounding, thereby eliminating the tradeoff between beam quality, maximum unaliased Doppler frequency, and frame rate. The method uses a long, random sequence of transmit angles rather than a linear sweep of plane wave directions. The random angle sequence randomizes the phase of off-focus (clutter) signals, thereby spreading the clutter power in the Doppler spectrum, while keeping the spectrum of the in-focus signal intact. The ensemble of randomly tilted low-resolution frames also acts as the Doppler ensemble, so it can be much longer than a conventional linear sweep, thereby improving beam formation while also making the slow-time Doppler sampling frequency equal to the pulse repetition frequency. Experiments performed using a carotid artery phantom with constant flow demonstrate that the spread-spectrum method more accurately measures the parabolic flow profile of the vessel and outperforms conventional plane-wave Doppler in both contrast resolution and estimation of high flow velocities. The spread-spectrum method is expected to be valuable for Doppler applications that require measurement of high velocities at high frame rates.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Two-dimensional probabilistic inversion of plane-wave electromagnetic data: methodology, model constraints and joint inversion with electrical resistivity data

NASA Astrophysics Data System (ADS)

Rosas-Carbajal, Marina; Linde, Niklas; Kalscheuer, Thomas; Vrugt, Jasper A.

2014-03-01

Probabilistic inversion methods based on Markov chain Monte Carlo (MCMC) simulation are well suited to quantify parameter and model uncertainty of nonlinear inverse problems. Yet, application of such methods to CPU-intensive forward models can be a daunting task, particularly if the parameter space is high dimensional. Here, we present a 2-D pixel-based MCMC inversion of plane-wave electromagnetic (EM) data. Using synthetic data, we investigate how model parameter uncertainty depends on model structure constraints using different norms of the likelihood function and the model constraints, and study the added benefits of joint inversion of EM and electrical resistivity tomography (ERT) data. Our results demonstrate that model structure constraints are necessary to stabilize the MCMC inversion results of a highly discretized model. These constraints decrease model parameter uncertainty and facilitate model interpretation. A drawback is that these constraints may lead to posterior distributions that do not fully include the true underlying model, because some of its features exhibit a low sensitivity to the EM data, and hence are difficult to resolve. This problem can be partly mitigated if the plane-wave EM data is augmented with ERT observations. The hierarchical Bayesian inverse formulation introduced and used herein is able to successfully recover the probabilistic properties of the measurement data errors and a model regularization weight. Application of the proposed inversion methodology to field data from an aquifer demonstrates that the posterior mean model realization is very similar to that derived from a deterministic inversion with similar model constraints.

Time-dependent quantum chemistry of laser driven many-electron molecules

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

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

X-ray diffraction, crystal structure, and spectral features of the optical susceptibilities of single crystals of the ternary borate oxide lead bismuth tetraoxide, PbBiBO4.

PubMed

Reshak, Ali Hussain; Kityk, I V; Auluck, S; Chen, Xuean

2009-05-14

The all-electron full-potential linearized augmented plane-wave method has been used for an ab initio theoretical study of the band structure, the spectral features of the optical susceptibilities, the density of states, and the electron charge density for PbBiBO4. Our calculations show that the valence-band maximum (VBM) and conduction-band minimum (CBM) are located at the center of the Brillouin zone, resulting in a direct energy gap of about 3.2 eV. We have synthesized the PbBiBO4 crystal by employing a conventional solid-state reaction method. The theoretical calculations in this work are based on the structure built from our measured atomic parameters. We should emphasize that the observed experimental X-ray diffraction (XRD) pattern is in good agreement with the theoretical one, confirming that our structural model is valid. Our calculated bond lengths show excellent agreement with the experimental data. This agreement is attributed to our use of full-potential calculations. The spectral features of the optical susceptibilities show a small positive uniaxial anisotropy.

First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

NASA Astrophysics Data System (ADS)

Bentouaf, Ali; Hassan, Fouad H.; Reshak, Ali H.; Aïssa, Brahim

2017-01-01

We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew-Burke-Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

Ab initio calculations of optical properties of silver clusters: cross-over from molecular to nanoscale behavior

NASA Astrophysics Data System (ADS)

Titantah, John T.; Karttunen, Mikko

2016-05-01

Electronic and optical properties of silver clusters were calculated using two different ab initio approaches: (1) based on all-electron full-potential linearized-augmented plane-wave method and (2) local basis function pseudopotential approach. Agreement is found between the two methods for small and intermediate sized clusters for which the former method is limited due to its all-electron formulation. The latter, due to non-periodic boundary conditions, is the more natural approach to simulate small clusters. The effect of cluster size is then explored using the local basis function approach. We find that as the cluster size increases, the electronic structure undergoes a transition from molecular behavior to nanoparticle behavior at a cluster size of 140 atoms (diameter ~1.7 nm). Above this cluster size the step-like electronic structure, evident as several features in the imaginary part of the polarizability of all clusters smaller than Ag147, gives way to a dominant plasmon peak localized at wavelengths 350 nm ≤ λ ≤ 600 nm. It is, thus, at this length-scale that the conduction electrons' collective oscillations that are responsible for plasmonic resonances begin to dominate the opto-electronic properties of silver nanoclusters.

Higher-dimensional Wannier functions of multiparameter Hamiltonians

NASA Astrophysics Data System (ADS)

Hanke, Jan-Philipp; Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy

2015-05-01

When using Wannier functions to study the electronic structure of multiparameter Hamiltonians H(k ,λ ) carrying a dependence on crystal momentum k and an additional periodic parameter λ , one usually constructs several sets of Wannier functions for a set of values of λ . We present the concept of higher-dimensional Wannier functions (HDWFs), which provide a minimal and accurate description of the electronic structure of multiparameter Hamiltonians based on a single set of HDWFs. The obstacle of nonorthogonality of Bloch functions at different λ is overcome by introducing an auxiliary real space, which is reciprocal to the parameter λ . We derive a generalized interpolation scheme and emphasize the essential conceptual and computational simplifications in using the formalism, for instance, in the evaluation of linear response coefficients. We further implement the necessary machinery to construct HDWFs from ab initio within the full potential linearized augmented plane-wave method (FLAPW). We apply our implementation to accurately interpolate the Hamiltonian of a one-dimensional magnetic chain of Mn atoms in two important cases of λ : (i) the spin-spiral vector q and (ii) the direction of the ferromagnetic magnetization m ̂. Using the generalized interpolation of the energy, we extract the corresponding values of magnetocrystalline anisotropy energy, Heisenberg exchange constants, and spin stiffness, which compare very well with the values obtained from direct first principles calculations. For toy models we demonstrate that the method of HDWFs can also be used in applications such as the virtual crystal approximation, ferroelectric polarization, and spin torques.

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

Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu; Phanish, Deepa

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-ordermore » finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.« less

Computational research on lithium ion battery materials

NASA Astrophysics Data System (ADS)

Tang, Ping

Crystals of LiFePO4 and related materials have recently received a lot of attention due to their very promising use as cathodes in rechargeable lithium ion batteries. This thesis studied the electronic structures of FePO 4 and LiMPO4, where M=Mn, Fe, Co and Ni within the framework of density-functional theory. The first study compared the electronic structures of the LiMPO 4 and FePO4 materials in their electrochemically active olivine form, using the LAPW (linear augmented plane wave) method [1]. A comparison of results for various spin configurations suggested that the ferromagnetic configuration can serve as a useful approximation for studying general features of these systems. The partial densities of states for the LiMPO4 materials are remarkably similar to each other, showing the transition metal 3d states forming narrow bands above the O 2p band. By contrast, in absence of Li, the majority spin transition metal 3d states are well-hybridized with the O 2p band in FePO4. The second study compared the electronic structures of FePO4 in several crystal structures including an olivine, monoclinic, quartz-like, and CrVO4-like form [2,3]. For this work, in addition to the LAPW method, PAW (Projector Augmented Wave) [4], and PWscf (plane-wave pseudopotential) [5] methods were used. By carefully adjusting the computational parameters, very similar results were achieved for the three independent computational methods. Results for the relative stability of the four crystal structures are reported. In addition, partial densities of state analyses show qualitative information about the crystal field splittings and bond hybridizations and help rationalize the understanding of the electrochemical and stability properties of these materials.

Native defect properties and p -type doping efficiency in group-IIA doped wurtzite AlN

NASA Astrophysics Data System (ADS)

Zhang, Yong; Liu, Wen; Niu, Hanben

2008-01-01

Using the first-principles full-potential linearized augmented plane-wave (FPLAPW) method based on density functional theory (DFT), we have investigated the native defect properties and p -type doping efficiency in AlN doped with group-IIA elements such as Be, Mg, and Ca. It is shown that nitrogen vacancies (VN) have low formation energies and introduce deep donor levels in wurtzite AlN, while in zinc blende AlN and GaN, these levels are reported to be shallow. The calculated acceptor levels γ(0/-) for substitutional Be (BeAl) , Mg (MgAl) , and Ca (CaAl) are 0.48, 0.58, and 0.95eV , respectively. In p -type AlN, Be interstitials (Bei) , which act as donors, have low formation energies, making them a likely compensating center in the case of acceptor doping. Whereas, when N-rich growth conditions are applied, Bei are energetically not favorable. It is found that p -type doping efficiency of substitutional Be, Mg, and Ca impurities in w-AlN is affected by atomic size and electronegativity of dopants. Among the three dopants, Be may be the best candidate for p -type w-AlN . N-rich growth conditions help us to increase the concentration of BeAl , MgAl , and CaAl .

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

NASA Astrophysics Data System (ADS)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

Electronic Structure Methods Based on Density Functional Theory

DTIC Science & Technology

2010-01-01

0188 The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing...chapter in the ASM Handbook , Volume 22A: Fundamentals of Modeling for Metals Processing, 2010. PAO Case Number: 88ABW-2009-3258; Clearance Date: 16 Jul...are represented using a linear combination, or basis, of plane waves. Over time several methods were developed to avoid the large number of planewaves

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

NASA Astrophysics Data System (ADS)

Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-04-01

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

Theory of H bonding and vibration on close-packed metal surfaces

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

Feibelman, P.J.; Hamann, D.R.

1987-07-01

Self-consistent linearized augmented plane-wave calculations for H monolayers adsorbed on Pt(111), Ru(0001), Cu(111), and Cu(1 x 1)/Ru(0001) thin slabs predict the following: the H-atom equilibrium position on these substrates is generally in the face-centered cubic threefold hollow at a height above the surface where the clean-metal electron density is about 0.015 a.u. The symmetric stretch (SS) frequency lies in the range 130--165 meV, and is about 30% greater than the asymmetric stretch (AS) frequency on the same substrate. These results contradict the mode assignments of Baro et al. (A. M. Baro, H. Ibach, and H. D. Bruchman, Surf. Sci. 88,more » 384 (1979)) for H/Pt(111) which were based on the observation of weak dipole scattering by the low-lying mode, and of Barteau et al. (M. A. Barteau, J. Q. Broughton, and D. Menzel, Surf. Sci. 133, 443 (1983)) for H/Ru(0001). The pairwise spring model of H--metal vibration invoked by these groups in support of their mode assignments neglects a major component of the H--metal interaction, that between the adsorbed H and the delocalized electrons of a metal surface. It is this interaction which is responsible for the fact that the frequency of the SS vibration is greater than that of the AS.« less

Surface relief structures for multiple beam LO generation

NASA Technical Reports Server (NTRS)

Veldkamp, W. B.

1980-01-01

Linear and binary holograms for use in heterodyne detection with 10.6 micron imaging arrays are described. The devices match the amplitude and phase of the local oscillator to the received signal and thus maximize the system signal to noise ratio and resolution and minimize heat generation on the focal plane. In both the linear and binary approaches, the holographic surface-relief pattern is coded to generate a set of local oscillator beams when the relief pattern is illuminated by a single planewave. Each beam of this set has the same amplitude shape distribution as, and is collinear with, each single element wavefront illuminating array.

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

Comparison of variational real-space representations of the kinetic energy operator

NASA Astrophysics Data System (ADS)

Skylaris, Chris-Kriton; Diéguez, Oswaldo; Haynes, Peter D.; Payne, Mike C.

2002-08-01

We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a real-space method that is not variational) and the reciprocal-space plane-wave method which is fully variational. We find that a definition of the finite-difference method [P. Maragakis, J. Soler, and E. Kaxiras, Phys. Rev. B 64, 193101 (2001)] satisfies one of the two properties of variational behavior at the cost of larger errors than the conventional finite-difference method. On the other hand, a technique which represents functions in a number of plane waves which is independent of system size closely follows the plane-wave method and therefore also the criteria for variational behavior. Its application is only limited by the requirement of having functions strictly localized in regions of real space, but this is a characteristic of an increasing number of modern real-space methods, as they are designed to have a computational cost that scales linearly with system size.

Projector Augmented-Wave formulation of response to strain and electric field perturbation within the density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Martin, Alexandre; Torrent, Marc; Caracas, Razvan

2015-03-01

A formulation of the response of a system to strain and electric field perturbations in the pseudopotential-based density functional perturbation theory (DFPT) has been proposed by D.R Hamman and co-workers. It uses an elegant formalism based on the expression of DFT total energy in reduced coordinates, the key quantity being the metric tensor and its first and second derivatives. We propose to extend this formulation to the Projector Augmented-Wave approach (PAW). In this context, we express the full elastic tensor including the clamped-atom tensor, the atomic-relaxation contributions (internal stresses) and the response to electric field change (piezoelectric tensor and effective charges). With this we are able to compute the elastic tensor for all materials (metals and insulators) within a fully analytical formulation. The comparison with finite differences calculations on simple systems shows an excellent agreement. This formalism has been implemented in the plane-wave based DFT ABINIT code. We apply it to the computation of elastic properties and seismic-wave velocities of iron with impurity elements. By analogy with the materials contained in meteorites, tested impurities are light elements (H, O, C, S, Si).

Wind velocity profile reconstruction from intensity fluctuations of a plane wave propagating in a turbulent atmosphere.

PubMed

Banakh, V A; Marakasov, D A

2007-08-01

Reconstruction of a wind profile based on the statistics of plane-wave intensity fluctuations in a turbulent atmosphere is considered. The algorithm for wind profile retrieval from the spatiotemporal spectrum of plane-wave weak intensity fluctuations is described, and the results of end-to-end computer experiments on wind profiling based on the developed algorithm are presented. It is shown that the reconstructing algorithm allows retrieval of a wind profile from turbulent plane-wave intensity fluctuations with acceptable accuracy.

DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

NASA Astrophysics Data System (ADS)

Saad, H.-E.; Musa, M.; Elhag, Ahmed

2018-06-01

In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method

NASA Astrophysics Data System (ADS)

Ye, Lin-Hui

2015-09-01

Although the supercell method has been widely used for surface calculations, it only works well with short-ranged potentials, but meets difficulty when the potential decays very slowly into the vacuum. Unfortunately, the exact exchange-correlation potential of the density functional theory is asymptotically long ranged, and therefore is not easily handled by use of supercells. This paper illustrates that the authentic slab geometry, another technique for surface calculations, is not affected by this issue: It works equally well with both short- and long-ranged potentials, with the computational cost and the convergence speed being essentially the same. Using the asymptotically long-ranged Becke-Roussel'89 exchange potential as an example, we have calculated six surfaces of various types. We found that accurate potential values can be obtained even in extremely low density regions of more than 100 Å away from the surface. This high performance allows us to explore the asymptotic region, and prove with clean numerical evidence that the Becke-Roussel'89 potential satisfies the correct asymptotic behavior for slab surfaces, as it does for finite systems. Our finding further implies that the Slater component of the exact exchange optimized effective potential is responsible for the asymptotic behavior, not only for jellium slabs, but for slabs of any type. The Becke-Roussel'89 potential may therefore be used to build asymptotically correct model exchange potentials applicable to both finite systems and slab surfaces.

Probing the smearing effect by a pointlike graviton in the plane-wave matrix model

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

Lee, Bum-Hoon; Nam, Siyoung; Shin, Hyeonjoon

2010-08-15

We investigate the interaction between a flat membrane and pointlike graviton in the plane-wave matrix model. The one-loop effective potential in the large-distance limit is computed and is shown to be of r{sup -3} type where r is the distance between two objects. This type of interaction has been interpreted as the one incorporating the smearing effect due to the configuration of a flat membrane in a plane-wave background. Our results support this interpretation and provide more evidence about it.

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

Solid explosive plane-wave lenses pressed-to-shape with dies

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

Olinger, B.

2007-11-01

Solid-explosive plane-wave lenses 1", 2" and 4¼" in diameter have been mass-produced from components pressed-to-shape with aluminum dies. The method used to calculate the contour between the solid plane-wave lens components pressed-to-shape with the dies is explained. The steps taken to press, machine, and assemble the lenses are described. The method of testing the lenses, the results of those tests, and the corrections to the dies are reviewed. The work on the ½", 8", and 12" diameter lenses is also discussed.

Comparison of Linear and Nonlinear Processing with Acoustic Vector Sensors

DTIC Science & Technology

2008-09-01

can write the general form of the time invariant vector sensor planewave response as mik rm mv V e = i , (2.21) where mik rxm xmv V e = i , mik rym...ymv V e = i , and mik rzm zmv V e = i . Using the vector geometry defined, the response of each component is defined by cosxm mV V θ= , sin...velocity values relative to the other by the acoustic impedance, ρc, according to Equation (2.19) , e.g. , mik r mpm pm pm Pv V e V cρ = =i

Spatial effects in intrinsic optical bistability

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

Haus, J.W.; Wang, L.; Scalora, M.

Using the nonlinear oscillator model as a prototype medium exhibiting intrinsic optical bistability, we investigate the inhomogeneous absorption of the electromagnetic field. The forward- and backward-field amplitudes and diffraction effects are retained in the mathematical description. Analytic results are given in the limit of plane-wave propagation under steady-state conditions. The transmitted and reflected intensity exhibit a structure that is determined by the spatial inhomogeneity of the absorption in the longitudinal direction. The transmitted intensity has a structure that is dependent on the length of the medium. The reflected intensity has an interference structure from light reflected at the front surfacemore » and the internal boundary separating a high-polarization from a low-polarization branch. A degenerate-four-wave-mixing experiment is predicted to be a very sensitive probe of the internal boundary and the interference between the forward and backward field. The phase-conjugate signal develops large oscillations as the input field is varied. Numerical results for diffraction effects are also given, and we find that the plane-wave results for the center of the beam remain reliable down to Fresnel numbers of order unity and in media that are smaller than the linear absorption length.« less

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

NASA Astrophysics Data System (ADS)

Al-Saidi, W. A.; Walter, E. J.; Rappe, A. M.

2008-02-01

We report Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe , Phys. Rev. B 41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials are found to develop long-range non-Coulombic behavior which does not decay faster than 1/r , and is nonlocal. This behavior, which stems from the nonlocality of the exchange potential, is remedied using a recently developed self-consistent procedure [J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resulting pseudopotentials slightly violate the norm conservation of the core charge. We calculated several atomic properties using these pseudopotentials, and the results are in good agreement with all-electron HF values. The dissociation energies, equilibrium bond lengths, and frequencies of vibration of several dimers obtained with these HF pseudopotentials and plane waves are also in good agreement with all-electron results.

Bulk and surface half-metallicity: The case of D0{sub 3}-type Mn{sub 3}Ge

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

Liu, Hao; Gao, G. Y., E-mail: guoying-gao@mail.hust.edu.cn; Hu, Lei

2014-01-21

Motivated by the experimental realization of D0{sub 22}-type Mn{sub 3}Ge (001) films [Kurt et al. Appl. Phys. Lett. 101, 132410 (2012)] and the structural stability of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge [Zhang et al. J. Phys.: Condens. Matter 25, 206006 (2013)], we use the first-principles calculations based on the full potential linearized augmented plane-wave method to investigate the electronic and magnetic properties of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge and its (001) surface. We show that bulk D0{sub 3}-Mn{sub 3}Ge is a half-metallic ferromagnet with the minority-spin energy gap of 0.52 eV and the magnetic moment of 1.00 μ{sub B} permore » formula unit. The bulk half-metallicity is preserved at the pure Mn-terminated (001) surface due to the large exchange split, but the MnGe-terminated (001) surface destroys the bulk half-metallicity. We also reveal that the surface stabilities are comparable between the D0{sub 3}-Mn{sub 3}Ge (001) and the experimental D0{sub 22}-Mn{sub 3}Ge (001), which indicates the feasibility to grow the Mn{sub 3}Ge (001) films with D0{sub 3} phase other than D0{sub 22} one. The surface half-metallicity and stability make D0{sub 3}-Mn{sub 3}Ge a promising candidate for spintronic applications.« less

Origin of the pressure-dependent Tc valley in superconducting simple cubic phosphorus

NASA Astrophysics Data System (ADS)

Wu, Xianxin; Jeschke, Harald O.; Di Sante, Domenico; von Rohr, Fabian O.; Cava, Robert J.; Thomale, Ronny

2018-03-01

Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (e-ph) coupling for simple cubic phosphorus by performing first-principles calculations within the full potential linearized augmented plane-wave method. As a function of increasing pressure, our calculations show a valley feature in Tc, followed by an eventual decrease for higher pressures. We demonstrate that this Tc valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the e-ph coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the γ Fermi surface with s -orbital character results in a decreased Tc with increasing pressure. After the second Lifshitz transition, the appearance of δ Fermi surfaces with 3 d -orbital character generate strong e-ph interband couplings in α δ and β δ channels, and hence lead to an increase of Tc. For higher pressures, the phonon hardening finally dominates, and Tc decreases again. Our study reveals that the intriguing Tc valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of Tc detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that aside from e-ph coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorus. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards d character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.

Incomplete augmented Lagrangian preconditioner for steady incompressible Navier-Stokes equations.

PubMed

Tan, Ning-Bo; Huang, Ting-Zhu; Hu, Ze-Jun

2013-01-01

An incomplete augmented Lagrangian preconditioner, for the steady incompressible Navier-Stokes equations discretized by stable finite elements, is proposed. The eigenvalues of the preconditioned matrix are analyzed. Numerical experiments show that the incomplete augmented Lagrangian-based preconditioner proposed is very robust and performs quite well by the Picard linearization or the Newton linearization over a wide range of values of the viscosity on both uniform and stretched grids.

GW/Bethe-Salpeter calculations for charged and model systems from real-space DFT

NASA Astrophysics Data System (ADS)

Strubbe, David A.

GW and Bethe-Salpeter (GW/BSE) calculations use mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point: it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org), consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these approximations in many-body perturbation theory.

Electromagnetic absorption in a multilayered slab model of tissue under near-field exposure conditions.

PubMed

Chatterjee, I; Hagmann, M J; Gandhi, O P

1980-01-01

The electromagnetic energy deposited in a semi-infinite slab model consisting of skin, fat, and muscle layers is calculated for both plane-wave and near-field exposures. The plane-wave spectrum (PWS) approach is used to calculate the energy deposited in the model by fields present due to leakage from equipment using electromagnetic energy. This analysis applies to near-field exposures where coupling of the target to the leakage source can be neglected. Calculations were made for 2,450 MHz, at which frequency the layered slab adequately models flat regions of the human body. Resonant absorption due to layering is examined as a function of the skin and fat thicknesses for plane-wave exposure and as a function of the physical extent of the near-field distribution. Calculations show that for fields that are nearly constant over at least a free-space wavelength, the energy deposition (for skin, fat, and muscle combination that gives resonant absorption) is equal to or less than that resulting from plane-wave exposure, but is appreciably greater than that obtained for a homogeneous muscle slab model.

Incomplete Augmented Lagrangian Preconditioner for Steady Incompressible Navier-Stokes Equations

PubMed Central

Tan, Ning-Bo; Huang, Ting-Zhu; Hu, Ze-Jun

2013-01-01

An incomplete augmented Lagrangian preconditioner, for the steady incompressible Navier-Stokes equations discretized by stable finite elements, is proposed. The eigenvalues of the preconditioned matrix are analyzed. Numerical experiments show that the incomplete augmented Lagrangian-based preconditioner proposed is very robust and performs quite well by the Picard linearization or the Newton linearization over a wide range of values of the viscosity on both uniform and stretched grids. PMID:24235888

Strings on AdS_3 x S^3 and the Plane-Wave Limit. Issues on PP-Wave/CFT Holography

NASA Astrophysics Data System (ADS)

Zapata, Oswaldo

2005-10-01

In this thesis we give explicit results for bosonic string amplitudes on AdS_3 x S^3 and the corresponding plane-wave limit. We also analyze the consequences of our approach for understanding holography in this set up, as well as its possible generalization to other models.

Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.

Conformal drug delivery and instantaneous monitoring based on an inverse synthesis method at a diagnostic ultrasound platform

NASA Astrophysics Data System (ADS)

Xu, Shanshan; Zong, Yujin; Liu, Xiaodong; Lu, Mingzhu; Wan, Mingxi

2017-03-01

In this paper, based on a programmable diagnostic ultrasound scanner, a combined approach was proposed, in which a variable-sized focal region wherein the acoustic pressure is above the ultrasound contrast agents (UCA) fragmentation threshold is synthesized by reasonably matching the excitation voltage and the transmit aperture of the linear array at 5MHz, the UCAs' temporal and spatial distribution before and after the microbubbles fragmentation is monitored using the plane-wave transmission and reception at 400Hz and, simultaneously, the broadband noise emission during the microbubbles fragmentation is extracted using the backscattering of focused release bursts (destruction pulse) themselves on the linear array. Then, acquired radio frequency (RF) data are processed to draw parameters which can be correlated with the indicator of broadband noise emission level, namely inertial cavitation dose (ICD) and microbubble fragmentation efficiency, namely decay rate of microbubbles.

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

Aliev, Ziya S., E-mail: ziyasaliev@gmail.com; Institute of Physics, ANAS, H.Javid ave. 131, AZ1143 Baku; Donostia International Physics Center

Single crystals of the ternary copper compounds CuTlS and CuTlSe have been successfully grown from stoichiometric melt by using vertical Bridgman-Stockbarger method. The crystal structure of the both compounds has been determined by powder and single crystal X-Ray diffraction. They crystallize in the PbFCl structure type with two formula units in the tetragonal system, space group P4/nmm, a=3.922(2); c=8.123(6); Z=2 and a=4.087(6); c=8.195(19) Å; Z=2, respectively. The band structure of the reported compounds has been analyzed by means of full-potential linearized augmented plane-wave (FLAPW) method based on the density functional theory (DFT). Both compounds have similar band structures and aremore » narrow-gap semiconductors with indirect band gap. The resistivity measurements agree with a semiconductor behavior although anomalies are observed at low temperature. - Graphical abstract: The crystal structures of CuTl and CuTlSe are isostructural with the PbFCl-type and the superconductor LiFeAs-type tetragonal structure. The band structure calculations confirmed that they are narrow-gap semiconductors with indirect band gaps of 0.326 and 0.083 eV. The resistivity measurements, although confirming the semiconducting behavior of both compounds exhibit unusual anomalies at low temperatures. - Highlights: • Single crystals of CuTlS and CuTlSe have been successfully grown by Bridgman-Stockbarger method. • The crystal structure of the both compounds has been determined by single crystal XRD. • The band structure of the both compounds has been analyzed based on the density functional theory (DFT). • The resistivity measurements have been carried out from room temperature down to 10 K.« less

First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Sarmazdeh, M. Majidiyan; Mendi, R. Taghavi; Boochani, A.

2017-04-01

Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of Co2Mn Z ( Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that Co2MnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of Co2MnAs compound are found to be 6.00 μ B and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of Co2MnAs compound are about 3.99 meV nm2 and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for Co2MnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for Co2MnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, Co2MnAs is a good candidate for use in spintronic components and magnetooptical devices.

XANES study of hydrogen incorporation in a Pd-capped Nb thin film

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

Ruckman, M.W.; Reisfeld, G.; Jisrawi, N.M.

X-ray absorption near-edge structure (XANES) measurements were used to probe the H-charging-induced electronic structure changes of a 2400 {Angstrom} Nb film capped with Pd. These results are discussed in terms of {ital ab initio} linear augmented plane-wave (LAPW) band-structure calculations for this material. The Pd-L{sub 3}-edge XANES clearly manifested the spectral (Pd-d state related) changes expected for Pd-hydride formation, a white line feature degradation, and the appearance of a Pd-H antibonding feature at 6 eV above the threshold. The Nb-L{sub 2,3} edge changes with H charging show a distinct enhancement of the white line strength; a feature 6 eV abovemore » the edges, associated with Nb-H antibonding states in analogy with the Pd results; the suppression of a threshold-onset feature of Nb metal; and a shift of the centrum of the white line feature towards the threshold. Comparison of the Nb sphere projection of the d{sub 3/2} component of the LAPW density of states (DOS) to the Nb-L{sub 2}-edge spectra yields good basic agreement with the observed spectral changes. In particular, the substantial theoretical reduction in the DOS at, and just above, the Fermi energy (E{sub f}) is directly related to the near threshold Nb-L{sub 2,3} spectral changes. The more modest white line enhancement in the theoretical DOS is noted and discussed. Nb-K-edge XANES are also discussed in terms of the Nb-site p-state projected LAPW DOS. This last comparison indicates a p-state reduction near E{sub f} upon H charging of the Nb. {copyright} {ital 1998} {ital The American Physical Society}« less

Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

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

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2014-06-14

Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3{sup ¯}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to bemore » the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3{sup ¯} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.« less

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

PubMed

Bircher, Martin P; Rothlisberger, Ursula

2018-06-12

Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well.

A dynamical systems approach to the tilted Bianchi models of solvable type

NASA Astrophysics Data System (ADS)

Coley, Alan; Hervik, Sigbjørn

2005-02-01

We use a dynamical systems approach to analyse the tilting spatially homogeneous Bianchi models of solvable type (e.g., types VIh and VIIh) with a perfect fluid and a linear barotropic γ-law equation of state. In particular, we study the late-time behaviour of tilted Bianchi models, with an emphasis on the existence of equilibrium points and their stability properties. We briefly discuss the tilting Bianchi type V models and the late-time asymptotic behaviour of irrotational Bianchi type VII0 models. We prove the important result that for non-inflationary Bianchi type VIIh models vacuum plane-wave solutions are the only future attracting equilibrium points in the Bianchi type VIIh invariant set. We then investigate the dynamics close to the plane-wave solutions in more detail, and discover some new features that arise in the dynamical behaviour of Bianchi cosmologies with the inclusion of tilt. We point out that in a tiny open set of parameter space in the type IV model (the loophole) there exist closed curves which act as attracting limit cycles. More interestingly, in the Bianchi type VIIh models there is a bifurcation in which a set of equilibrium points turns into closed orbits. There is a region in which both sets of closed curves coexist, and it appears that for the type VIIh models in this region the solution curves approach a compact surface which is topologically a torus.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

PubMed

Čársky, Petr; Čurík, Roman; Varga, Štefan

2012-03-21

The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)(1)k(2)(1)|g(1)(2)g(2)(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion. © 2012 American Institute of Physics

Transfer matrix method for dynamics modeling and independent modal space vibration control design of linear hybrid multibody system

NASA Astrophysics Data System (ADS)

Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun

2018-05-01

In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.

Optimal preview control for a linear continuous-time stochastic control system in finite-time horizon

NASA Astrophysics Data System (ADS)

Wu, Jiang; Liao, Fucheng; Tomizuka, Masayoshi

2017-01-01

This paper discusses the design of the optimal preview controller for a linear continuous-time stochastic control system in finite-time horizon, using the method of augmented error system. First, an assistant system is introduced for state shifting. Then, in order to overcome the difficulty of the state equation of the stochastic control system being unable to be differentiated because of Brownian motion, the integrator is introduced. Thus, the augmented error system which contains the integrator vector, control input, reference signal, error vector and state of the system is reconstructed. This leads to the tracking problem of the optimal preview control of the linear stochastic control system being transformed into the optimal output tracking problem of the augmented error system. With the method of dynamic programming in the theory of stochastic control, the optimal controller with previewable signals of the augmented error system being equal to the controller of the original system is obtained. Finally, numerical simulations show the effectiveness of the controller.

Oblique scattering from radially inhomogeneous dielectric cylinders: An exact Volterra integral equation formulation

NASA Astrophysics Data System (ADS)

Tsalamengas, John L.

2018-07-01

We study plane-wave electromagnetic scattering by radially and strongly inhomogeneous dielectric cylinders at oblique incidence. The method of analysis relies on an exact reformulation of the underlying field equations as a first-order 4 × 4 system of differential equations and on the ability to restate the associated initial-value problem in the form of a system of coupled linear Volterra integral equations of the second kind. The integral equations so derived are discretized via a sophisticated variant of the Nyström method. The proposed method yields results accurate up to machine precision without relying on approximations. Numerical results and case studies ably demonstrate the efficiency and high accuracy of the algorithms.

LETTER TO THE EDITOR: Two-centre exchange integrals for complex exponent Slater orbitals

NASA Astrophysics Data System (ADS)

Kuang, Jiyun; Lin, C. D.

1996-12-01

The one-dimensional integral representation for the Fourier transform of a two-centre product of B functions (finite linear combinations of Slater orbitals) with real parameters is generalized to include B functions with complex parameters. This one-dimensional integral representation allows for an efficient method of calculating two-centre exchange integrals with plane-wave electronic translational factors (ETF) over Slater orbitals of real/complex exponents. This method is a significant improvement on the previous two-dimensional quadrature method of the integrals. A new basis set of the form 0953-4075/29/24/005/img1 is proposed to improve the description of pseudo-continuum states in the close-coupling treatment of ion - atom collisions.

Imaging performance of an isotropic negative dielectric constant slab.

PubMed

Shivanand; Liu, Huikan; Webb, Kevin J

2008-11-01

The influence of material and thickness on the subwavelength imaging performance of a negative dielectric constant slab is studied. Resonance in the plane-wave transfer function produces a high spatial frequency ripple that could be useful in fabricating periodic structures. A cost function based on the plane-wave transfer function provides a useful metric to evaluate the planar slab lens performance, and using this, the optimal slab dielectric constant can be determined.

Pseudopotential plane-wave calculation of the structural properties of yttrium

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

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

Comparing photonic band structure calculation methods for diamond and pyrochlore crystals.

PubMed

Vermolen, E C M; Thijssen, J H J; Moroz, A; Megens, M; van Blaaderen, A

2009-04-27

The photonic band diagrams of close-packed colloidal diamond and pyrochlore structures, have been studied using Korringa-Kohn-Rostoker (KKR) and plane-wave calculations. In addition, the occurrence of a band gap has been investigated for the binary Laves structures and their constituent large- and small-sphere substructures. It was recently shown that these Laves structures give the possibility to fabricate the diamond and pyrochlore structures by self-organization. The comparison of the two calculation methods opens the possibility to study the validity and the convergence of the results, which have been an issue for diamond-related structures in the past. The KKR calculations systematically give a lower value for the gap width than the plane-wave calculations. This difference can partly be ascribed to a convergence issue in the plane-wave code when a contact point of two spheres coincides with the grid.

Improved Plane-Wave Ultrasound Beamforming by Incorporating Angular Weighting and Coherent Compounding in Fourier Domain.

PubMed

Chen, Chuan; Hendriks, Gijs A G M; van Sloun, Ruud J G; Hansen, Hendrik H G; de Korte, Chris L

2018-05-01

In this paper, a novel processing framework is introduced for Fourier-domain beamforming of plane-wave ultrasound data, which incorporates coherent compounding and angular weighting in the Fourier domain. Angular weighting implies spectral weighting by a 2-D steering-angle-dependent filtering template. The design of this filter is also optimized as part of this paper. Two widely used Fourier-domain plane-wave ultrasound beamforming methods, i.e., Lu's f-k and Stolt's f-k methods, were integrated in the framework. To enable coherent compounding in Fourier domain for the Stolt's f-k method, the original Stolt's f-k method was modified to achieve alignment of the spectra for different steering angles in k-space. The performance of the framework was compared for both methods with and without angular weighting using experimentally obtained data sets (phantom and in vivo), and data sets (phantom) provided by the IEEE IUS 2016 plane-wave beamforming challenge. The addition of angular weighting enhanced the image contrast while preserving image resolution. This resulted in images of equal quality as those obtained by conventionally used delay-and-sum (DAS) beamforming with apodization and coherent compounding. Given the lower computational load of the proposed framework compared to DAS, to our knowledge it can, therefore, be concluded that it outperforms commonly used beamforming methods such as Stolt's f-k, Lu's f-k, and DAS.

Acceleration-Augmented LQG Control of an Active Magnetic Bearing

NASA Technical Reports Server (NTRS)

Feeley, Joseph J.

1993-01-01

A linear-quadratic-gaussian (LQG) regulator controller design for an acceleration-augmented active magnetic bearing (AMB) is outlined. Acceleration augmentation is a key feature in providing improved dynamic performance of the controller. The optimal control formulation provides a convenient method of trading-off fast transient response and force attenuation as control objectives.

Electromagnetic plane-wave pulse transmission into a Lorentz half-space.

PubMed

Cartwright, Natalie A

2011-12-01

The propagation of an electromagnetic plane-wave signal obliquely incident upon a Lorentz half-space is studied analytically. Time-domain asymptotic expressions that increase in accuracy with propagation distance are derived by application of uniform saddle point methods on the Fourier-Laplace integral representation of the transmitted field. The results are shown to be continuous in time and comparable with numerical calculations of the field. Arrival times and angles of refraction are given for prominent transient pulse features and the steady-state signal.

Plane-Wave DFT Methods for Chemistry

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

Bylaska, Eric J.

A detailed description of modern plane-wave DFT methods and software (contained in the NWChem package) are described that allow for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e. hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications on the structure of the goethite+water interface and the hydrolysis of nitroaromatic molecules are described.

Solid-State 87Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength.

PubMed

Faucher, Alexandra; Terskikh, Victor V; Ye, Eric; Bernard, Guy M; Wasylishen, Roderick E

2015-12-10

Twenty-five strontium-containing solids were characterized via (87)Sr NMR spectroscopy at natural abundance and high magnetic field strength (B0 = 21.14 T). Strontium nuclear quadrupole coupling constants in these compounds are sensitive to the strontium site symmetry and range from 0 to 50.5 MHz. An experimental (87)Sr chemical shift scale is proposed, and available data indicate a chemical shift range of approximately 550 ppm, from -200 to +350 ppm relative to Sr(2+)(aq). In general, magnetic shielding increased with strontium coordination number. Experimentally measured chemical shift anisotropy is reported for stationary samples of solid powdered SrCl2·6H2O, SrBr2·6H2O, and SrCO3, with δaniso((87)Sr) values of +28, +26, and -65 ppm, respectively. NMR parameters were calculated using CASTEP, a gauge including projector augmented wave (GIPAW) DFT-based program, which addresses the periodic nature of solids using plane-wave basis sets. Calculated NMR parameters are in good agreement with those measured.

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

Yu, Kuang; Libisch, Florian; Carter, Emily A., E-mail: eac@princeton.edu

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to ourmore » previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.« less

Theoretical study of the properties of X-ray diffraction moiré fringes. I

PubMed Central

Yoshimura, Jun-ichi

2015-01-01

A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997 ▸). Acta Cryst. A53, 810–812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general. PMID:25970298

Effects of missing low-frequency information on ptychographic and plane-wave coherent diffraction imaging.

PubMed

Liu, Haigang; Xu, Zijian; Zhang, Xiangzhi; Wu, Yanqing; Guo, Zhi; Tai, Renzhong

2013-04-10

In coherent diffractive imaging (CDI) experiments, a beamstop (BS) is commonly used to extend the exposure time of the charge-coupled detector and obtain high-angle diffraction signals. However, the negative effect of a large BS is also evident, causing low-frequency signals to be missed and making CDI reconstruction unstable or causing it to fail. We performed a systematic simulation investigation of the effects of BSs on the quality of reconstructed images from both plane-wave and ptychographic CDI (PCDI). For the same imaging quality, we found that ptychography can tolerate BSs that are at least 20 times larger than those for plane-wave CDI. For PCDI, a larger overlap ratio and a smaller illumination spot can significantly increase the imaging robustness to the negative influence of BSs. Our results provide guidelines for the usage of BSs in CDI, especially in PCDI experiments, which can help to further improve the spatial resolution of PCDI.

High-Energy Vacuum Birefringence and Dichroism in an Ultrastrong Laser Field

NASA Astrophysics Data System (ADS)

Bragin, Sergey; Meuren, Sebastian; Keitel, Christoph H.; Di Piazza, Antonino

2017-12-01

A long-standing prediction of quantum electrodynamics, yet to be experimentally observed, is the interaction between real photons in vacuum. As a consequence of this interaction, the vacuum is expected to become birefringent and dichroic if a strong laser field polarizes its virtual particle-antiparticle dipoles. Here, we derive how a generally polarized probe photon beam is influenced by both vacuum birefringence and dichroism in a strong linearly polarized plane-wave laser field. Furthermore, we consider an experimental scheme to measure these effects in the nonperturbative high-energy regime, where the Euler-Heisenberg approximation breaks down. By employing circularly polarized high-energy probe photons, as opposed to the conventionally considered linearly polarized ones, the feasibility of quantitatively confirming the prediction of nonlinear QED for vacuum birefringence at the 5 σ confidence level on the time scale of a few days is demonstrated for upcoming 10 PW laser systems. Finally, dichroism and anomalous dispersion in vacuum are shown to be accessible at these facilities.

A nonlinear dynamics for the scalar field in Randers spacetime

NASA Astrophysics Data System (ADS)

Silva, J. E. G.; Maluf, R. V.; Almeida, C. A. S.

2017-03-01

We investigate the properties of a real scalar field in the Finslerian Randers spacetime, where the local Lorentz violation is driven by a geometrical background vector. We propose a dynamics for the scalar field by a minimal coupling of the scalar field and the Finsler metric. The coupling is intrinsically defined on the Randers spacetime, and it leads to a non-canonical kinetic term for the scalar field. The nonlinear dynamics can be split into a linear and nonlinear regimes, which depend perturbatively on the even and odd powers of the Lorentz-violating parameter, respectively. We analyze the plane-waves solutions and the modified dispersion relations, and it turns out that the spectrum is free of tachyons up to second-order.

Modified Chapman-Enskog moment approach to diffusive phonon heat transport.

PubMed

Banach, Zbigniew; Larecki, Wieslaw

2008-12-01

A detailed treatment of the Chapman-Enskog method for a phonon gas is given within the framework of an infinite system of moment equations obtained from Callaway's model of the Boltzmann-Peierls equation. Introducing no limitations on the magnitudes of the individual components of the drift velocity or the heat flux, this method is used to derive various systems of hydrodynamic equations for the energy density and the drift velocity. For one-dimensional flow problems, assuming that normal processes dominate over resistive ones, it is found that the first three levels of the expansion (i.e., the zeroth-, first-, and second-order approximations) yield the equations of hydrodynamics which are linearly stable at all wavelengths. This result can be achieved either by examining the dispersion relations for linear plane waves or by constructing the explicit quadratic Lyapunov entropy functionals for the linear perturbation equations. The next order in the Chapman-Enskog expansion leads to equations which are unstable to some perturbations. Precisely speaking, the linearized equations of motion that describe the propagation of small disturbances in the flow have unstable plane-wave solutions in the short-wavelength limit of the dispersion relations. This poses no problem if the equations are used in their proper range of validity.

Relating Stellar Cycle Periods to Dynamo Calculations

NASA Technical Reports Server (NTRS)

Tobias, S. M.

1998-01-01

Stellar magnetic activity in slowly rotating stars is often cyclic, with the period of the magnetic cycle depending critically on the rotation rate and the convective turnover time of the star. Here we show that the interpretation of this law from dynamo models is not a simple task. It is demonstrated that the period is (unsurprisingly) sensitive to the precise type of non-linearity employed. Moreover the calculation of the wave-speed of plane-wave solutions does not (as was previously supposed) give an indication of the magnetic period in a more realistic dynamo model, as the changes in length-scale of solutions are not easily captured by this approach. Progress can be made, however, by considering a realistic two-dimensional model, in which the radial length-scale of waves is included. We show that it is possible in this case to derive a more robust relation between cycle period and dynamo number. For all the non-linearities considered in the most realistic model, the magnetic cycle period is a decreasing function of IDI (the amplitude of the dynamo number). However, discriminating between different non-linearities is difficult in this case and care must therefore be taken before advancing explanations for the magnetic periods of stars.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Plane-wave scattering by self-complementary metasurfaces in terms of electromagnetic duality and Babinet's principle

NASA Astrophysics Data System (ADS)

Nakata, Yosuke; Urade, Yoshiro; Nakanishi, Toshihiro; Kitano, Masao

2013-11-01

We investigate theoretically electromagnetic plane-wave scattering by self-complementary metasurfaces. By using Babinet's principle extended to metasurfaces with resistive elements, we show that the frequency-independent transmission and reflection are realized for normal incidence of a circularly polarized plane wave onto a self-complementary metasurface, even if there is diffraction. Next, we consider two special classes of self-complementary metasurfaces. We show that self-complementary metasurfaces with rotational symmetry can act as coherent perfect absorbers, and those with translational symmetry compatible with their self-complementarity can split the incident power equally, even for oblique incidences.

Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory

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

Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis; Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu

2016-06-28

The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO{sub 3} (STO), and the polar LaAlO{sub 3} (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (E{sub F}), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces withmore » density of states at E{sub F}, N(E{sub F}) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K{sup 2}). The electronic band stature and the partial density of states in the vicinity of E{sub F} are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.« less

Focused ultrasound in ophthalmology

PubMed Central

Silverman, Ronald H

2016-01-01

The use of focused ultrasound to obtain diagnostically significant information about the eye goes back to the 1950s. This review describes the historical and technological development of ophthalmic ultrasound and its clinical application and impact. Ultrasound, like light, can be focused, which is crucial for formation of high-resolution, diagnostically useful images. Focused, single-element, mechanically scanned transducers are most common in ophthalmology. Specially designed transducers have been used to generate focused, high-intensity ultrasound that through thermal effects has been used to treat glaucoma (via ciliodestruction), tumors, and other pathologies. Linear and annular transducer arrays offer synthetic focusing in which precise timing of the excitation of independently addressable array elements allows formation of a converging wavefront to create a focus at one or more programmable depths. Most recently, linear array-based plane-wave ultrasound, in which the array emits an unfocused wavefront and focusing is performed solely on received data, has been demonstrated for imaging ocular anatomy and blood flow. While the history of ophthalmic ultrasound extends back over half-a-century, new and powerful technologic advances continue to be made, offering the prospect of novel diagnostic capabilities. PMID:27757007

Focused ultrasound in ophthalmology.

PubMed

Silverman, Ronald H

2016-01-01

The use of focused ultrasound to obtain diagnostically significant information about the eye goes back to the 1950s. This review describes the historical and technological development of ophthalmic ultrasound and its clinical application and impact. Ultrasound, like light, can be focused, which is crucial for formation of high-resolution, diagnostically useful images. Focused, single-element, mechanically scanned transducers are most common in ophthalmology. Specially designed transducers have been used to generate focused, high-intensity ultrasound that through thermal effects has been used to treat glaucoma (via ciliodestruction), tumors, and other pathologies. Linear and annular transducer arrays offer synthetic focusing in which precise timing of the excitation of independently addressable array elements allows formation of a converging wavefront to create a focus at one or more programmable depths. Most recently, linear array-based plane-wave ultrasound, in which the array emits an unfocused wavefront and focusing is performed solely on received data, has been demonstrated for imaging ocular anatomy and blood flow. While the history of ophthalmic ultrasound extends back over half-a-century, new and powerful technologic advances continue to be made, offering the prospect of novel diagnostic capabilities.

Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

PubMed Central

Johnston, Jessica C.; Iuliucci, Robbie J.; Facelli, Julio C.; Fitzgerald, George; Mueller, Karl T.

2009-01-01

In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. PMID:19831448

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

New approaches for cement-based prophylactic augmentation of the osteoporotic proximal femur provide enhanced reinforcement as predicted by non-linear finite element simulations.

PubMed

Varga, Peter; Inzana, Jason A; Schwiedrzik, Jakob; Zysset, Philippe K; Gueorguiev, Boyko; Blauth, Michael; Windolf, Markus

2017-05-01

High incidence and increased mortality related to secondary, contralateral proximal femoral fractures may justify invasive prophylactic augmentation that reinforces the osteoporotic proximal femur to reduce fracture risk. Bone cement-based approaches (femoroplasty) may deliver the required strengthening effect; however, the significant variation in the results of previous studies calls for a systematic analysis and optimization of this method. Our hypothesis was that efficient generalized augmentation strategies can be identified via computational optimization. This study investigated, by means of finite element analysis, the effect of cement location and volume on the biomechanical properties of fifteen proximal femora in sideways fall. Novel cement cloud locations were developed using the principles of bone remodeling and compared to the "single central" location that was previously reported to be optimal. The new augmentation strategies provided significantly greater biomechanical benefits compared to the "single central" cement location. Augmenting with approximately 12ml of cement in the newly identified location achieved increases of 11% in stiffness, 64% in yield force, 156% in yield energy and 59% in maximum force, on average, compared to the non-augmented state. The weaker bones experienced a greater biomechanical benefit from augmentation than stronger bones. The effect of cement volume on the biomechanical properties was approximately linear. Results of the "single central" model showed good agreement with previous experimental studies. These findings indicate enhanced potential of cement-based prophylactic augmentation using the newly developed cementing strategy. Future studies should determine the required level of strengthening and confirm these numerical results experimentally. Copyright © 2017 Elsevier Ltd. All rights reserved.

The 3D modeling of high numerical aperture imaging in thin films

NASA Technical Reports Server (NTRS)

Flagello, D. G.; Milster, Tom

1992-01-01

A modelling technique is described which is used to explore three dimensional (3D) image irradiance distributions formed by high numerical aperture (NA is greater than 0.5) lenses in homogeneous, linear films. This work uses a 3D modelling approach that is based on a plane-wave decomposition in the exit pupil. Each plane wave component is weighted by factors due to polarization, aberration, and input amplitude and phase terms. This is combined with a modified thin-film matrix technique to derive the total field amplitude at each point in a film by a coherent vector sum over all plane waves. Then the total irradiance is calculated. The model is used to show how asymmetries present in the polarized image change with the influence of a thin film through varying degrees of focus.

Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings

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

Huang, P; Schwegler, E; Galli, G

2008-11-14

We study the proton nuclear magnetic resonance ({sup 1}H-NMR) of a model system consisting of liquid water in infinite carbon nanotubes (CNT). Chemical shieldings are evaluated from linear response theory, where the electronic structure is derived from density functional theory (DFT) with plane-wave basis sets and periodic boundary conditions. The shieldings are sampled from trajectories generated via first-principles molecular dynamics simulations at ambient conditions, for water confined in (14,0) and (19,0) CNTs with diameters d = 11 {angstrom} and 14.9 {angstrom}, respectively. We find that confinement within the CNT leads to a large ({approx} -23 ppm) upfield shift relative tomore » bulk liquid water. This shift is a consequence of strongly anisotropic magnetic fields induced in the CNT by an applied magnetic field.« less

A GPS Phase-Locked Loop Performance Metric Based on the Phase Discriminator Output

PubMed Central

Stevanovic, Stefan; Pervan, Boris

2018-01-01

We propose a novel GPS phase-lock loop (PLL) performance metric based on the standard deviation of tracking error (defined as the discriminator’s estimate of the true phase error), and explain its advantages over the popular phase jitter metric using theory, numerical simulation, and experimental results. We derive an augmented GPS phase-lock loop (PLL) linear model, which includes the effect of coherent averaging, to be used in conjunction with this proposed metric. The augmented linear model allows more accurate calculation of tracking error standard deviation in the presence of additive white Gaussian noise (AWGN) as compared to traditional linear models. The standard deviation of tracking error, with a threshold corresponding to half of the arctangent discriminator pull-in region, is shown to be a more reliable/robust measure of PLL performance under interference conditions than the phase jitter metric. In addition, the augmented linear model is shown to be valid up until this threshold, which facilitates efficient performance prediction, so that time-consuming direct simulations and costly experimental testing can be reserved for PLL designs that are much more likely to be successful. The effect of varying receiver reference oscillator quality on the tracking error metric is also considered. PMID:29351250

Flight Test of Composite Model Reference Adaptive Control (CMRAC) Augmentation Using NASA AirSTAR Infrastructure

NASA Technical Reports Server (NTRS)

Gregory, Irene M.; Gadient, ROss; Lavretsky, Eugene

2011-01-01

This paper presents flight test results of a robust linear baseline controller with and without composite adaptive control augmentation. The flight testing was conducted using the NASA Generic Transport Model as part of the Airborne Subscale Transport Aircraft Research system at NASA Langley Research Center.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Free energy and phase transition of the matrix model on a plane wave

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

Hadizadeh, Shirin; Ramadanovic, Bojan; Semenoff, Gordon W.

2005-03-15

It has recently been observed that the weakly coupled plane-wave matrix model has a density of states which grows exponentially at high energy. This implies that the model has a phase transition. The transition appears to be of first order. However, its exact nature is sensitive to interactions. In this paper, we analyze the effect of interactions by computing the relevant parts of the effective potential for the Polyakov loop operator in the finite temperature plane-wave matrix model to three-loop order. We show that the phase transition is indeed of first order. We also compute the correction to the Hagedornmore » temperature to order two loops.« less

Penrose limits of Abelian and non-Abelian T-duals of AdS 5 × S 5 and their field theory duals

NASA Astrophysics Data System (ADS)

Itsios, Georgios; Nastase, Horatiu; Núñez, Carlos; Sfetsos, Konstantinos; Zacarías, Salomón

2018-01-01

We consider the backgrounds obtained by Abelian and non-Abelian T-duality applied on AdS 5 × S 5. We study geodesics, calculate Penrose limits and find the associated plane-wave geometries. We quantise the weakly coupled type-IIA string theory on these backgrounds. We study the BMN sector, finding operators that wrap the original quiver CFT. For the non-Abelian plane wave, we find a `flow' in the frequencies. We report some progress to understand this, in terms of deconstruction of a higher dimensional field theory. We explore a relation with the plane-wave limit of the Janus solution, which we also provide.

Introducing Stochastic Simulation of Chemical Reactions Using the Gillespie Algorithm and MATLAB: Revisited and Augmented

ERIC Educational Resources Information Center

Argoti, A.; Fan, L. T.; Cruz, J.; Chou, S. T.

2008-01-01

The stochastic simulation of chemical reactions, specifically, a simple reversible chemical reaction obeying the first-order, i.e., linear, rate law, has been presented by Martinez-Urreaga and his collaborators in this journal. The current contribution is intended to complement and augment their work in two aspects. First, the simple reversible…

An integrated analysis-synthesis array system for spatial sound fields.

PubMed

Bai, Mingsian R; Hua, Yi-Hsin; Kuo, Chia-Hao; Hsieh, Yu-Hao

2015-03-01

An integrated recording and reproduction array system for spatial audio is presented within a generic framework akin to the analysis-synthesis filterbanks in discrete time signal processing. In the analysis stage, a microphone array "encodes" the sound field by using the plane-wave decomposition. Direction of arrival of plane-wave components that comprise the sound field of interest are estimated by multiple signal classification. Next, the source signals are extracted by using a deconvolution procedure. In the synthesis stage, a loudspeaker array "decodes" the sound field by reconstructing the plane-wave components obtained in the analysis stage. This synthesis stage is carried out by pressure matching in the interior domain of the loudspeaker array. The deconvolution problem is solved by truncated singular value decomposition or convex optimization algorithms. For high-frequency reproduction that suffers from the spatial aliasing problem, vector panning is utilized. Listening tests are undertaken to evaluate the deconvolution method, vector panning, and a hybrid approach that combines both methods to cover frequency ranges below and above the spatial aliasing frequency. Localization and timbral attributes are considered in the subjective evaluation. The results show that the hybrid approach performs the best in overall preference. In addition, there is a trade-off between reproduction performance and the external radiation.

An accelerated proximal augmented Lagrangian method and its application in compressive sensing.

PubMed

Sun, Min; Liu, Jing

2017-01-01

As a first-order method, the augmented Lagrangian method (ALM) is a benchmark solver for linearly constrained convex programming, and in practice some semi-definite proximal terms are often added to its primal variable's subproblem to make it more implementable. In this paper, we propose an accelerated PALM with indefinite proximal regularization (PALM-IPR) for convex programming with linear constraints, which generalizes the proximal terms from semi-definite to indefinite. Under mild assumptions, we establish the worst-case [Formula: see text] convergence rate of PALM-IPR in a non-ergodic sense. Finally, numerical results show that our new method is feasible and efficient for solving compressive sensing.

Hybrid density-functional calculations of phonons in LaCoO3

NASA Astrophysics Data System (ADS)

Gryaznov, Denis; Evarestov, Robert A.; Maier, Joachim

2010-12-01

Phonon frequencies at Γ point in nonmagnetic rhombohedral phase of LaCoO3 were calculated using density-functional theory with hybrid exchange correlation functional PBE0. The calculations involved a comparison of results for two types of basis functions commonly used in ab initio calculations, namely, the plane-wave approach and linear combination of atomic orbitals, as implemented in VASP and CRYSTAL computer codes, respectively. A good qualitative, but also within an error margin of less than 30%, a quantitative agreement was observed not only between the two formalisms but also between theoretical and experimental phonon frequency predictions. Moreover, the correlation between the phonon symmetries in cubic and rhombohedral phases is discussed in detail on the basis of group-theoretical analysis. It is concluded that the hybrid PBE0 functional is able to predict correctly the phonon properties in LaCoO3 .

Chiral photonic crystal fibers with single mode and single polarization

NASA Astrophysics Data System (ADS)

Li, She; Li, Junqing

2015-12-01

Chiral photonic crystal fiber (PCF) with a solid core is numerically investigated by a modified chiral plane-wave expansion method. The effects of structural parameters and chirality strength are analyzed on single-polarization single-mode range and polarization states of guided modes. The simulation demonstrates that the chiral photonic crystal fiber compared to its achiral counterpart possesses another single-circular-polarization operation range, which is located in the short-wavelength region. The original single-polarization operation range in the long-wavelength region extends to the short wavelength caused by introducing chirality. Then this range becomes a broadened one with elliptical polarization from linear polarization. With increase of chirality, the two single-polarization single-mode ranges may fuse together. By optimizing the structure, an ultra-wide single-circular-polarization operation range from 0.5 μm to 1.67 μm for chiral PCF can be realized with moderate chirality strength.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

Martinez Ramos, Manuel; Garces Garcia, Eric; Magana, Fernado; Vazquez Fonseca, Gerardo Jorge

2015-03-01

The aim of our study is to calculate the dielectric function for a system formed with a graphene layer doped with barium titanate. Density functional theory, within the local density approximation, plane-waves and pseudopotentials scheme as implemented in Quantum Espresso suite of programs was used. We considered 128 carbon atoms with a barium titanate cluster of 11 molecules as unit cell with periodic conditions. The geometry optimization is achieved. Optimization of structural configuration is performed by relaxation of all atomic positions to minimize their total energies. Band structure, density of states and linear optical response (the imaginary part of dielectric tensor) were calculated. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Basis for paraxial surface-plasmon-polariton packets

NASA Astrophysics Data System (ADS)

Martinez-Herrero, Rosario; Manjavacas, Alejandro

2016-12-01

We present a theoretical framework for the study of surface-plasmon polariton (SPP) packets propagating along a lossy metal-dielectric interface within the paraxial approximation. Using a rigorous formulation based on the plane-wave spectrum formalism, we introduce a set of modes that constitute a complete basis set for the solutions of Maxwell's equations for a metal-dielectric interface in the paraxial approximation. The use of this set of modes allows us to fully analyze the evolution of the transversal structure of SPP packets beyond the single plane-wave approximation. As a paradigmatic example, we analyze the case of a Gaussian SPP mode, for which, exploiting the analogy with paraxial optical beams, we introduce a set of parameters that characterize its propagation.

Ab initio study on rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in low-temperature Cmma phase

NASA Astrophysics Data System (ADS)

Eryigit, Resul; Gurel, Tanju; Erturk, Esra; Lukoyanov, A. V.; Akcay, Guven; Anisimov, V. I.

2014-03-01

We present density functional theory calculations on iron-based pnictides RFeAsO (R = Pr, Nd, Sm, Gd). The calculations have been carried out using plane-waves and projector augmented wave (PAW) pseudopotential approach. Structural, magnetic and electronic properties are studied within generalized gradient approximation (GGA) and also within GGA+U in order to investigate the influence of electron correlation effects. Low-temperature Cmma structure is fully optimized by GGA considering both non-magnetic and magnetic cells. We have found that spin-polarized structure improves the agreement with experiments on equilibrium lattice parameters, particularly c lattice parameter and Fe-As bond-lengths. Electronic band structure, total density of states, and spin-dependent orbital-resolved density of states are also analyzed in the frameworks of GGA and GGA+U and discussed. For all materials, by including on-site Coulomb correction, rare earth 4f states move away from the Fermi level and the Fermi level features of the systems are found to be mostly defined by the 3d electron-electron correlations in Fe. This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project No. TBAG-111T796) and the Russian Foundation for Basic Research (Project No. 12-02-91371-CT_a).

Transfer Alignment Error Compensator Design Based on Robust State Estimation

NASA Astrophysics Data System (ADS)

Lyou, Joon; Lim, You-Chol

This paper examines the transfer alignment problem of the StrapDown Inertial Navigation System (SDINS), which is subject to the ship’s roll and pitch. Major error sources for velocity and attitude matching are lever arm effect, measurement time delay and ship-body flexure. To reduce these alignment errors, an error compensation method based on state augmentation and robust state estimation is devised. A linearized error model for the velocity and attitude matching transfer alignment system is derived first by linearizing the nonlinear measurement equation with respect to its time delay and dominant Y-axis flexure, and by augmenting the delay state and flexure state into conventional linear state equations. Then an H∞ filter is introduced to account for modeling uncertainties of time delay and the ship-body flexure. The simulation results show that this method considerably decreases azimuth alignment errors considerably.

Cooperative global optimal preview tracking control of linear multi-agent systems: an internal model approach

NASA Astrophysics Data System (ADS)

Lu, Yanrong; Liao, Fucheng; Deng, Jiamei; Liu, Huiyang

2017-09-01

This paper investigates the cooperative global optimal preview tracking problem of linear multi-agent systems under the assumption that the output of a leader is a previewable periodic signal and the topology graph contains a directed spanning tree. First, a type of distributed internal model is introduced, and the cooperative preview tracking problem is converted to a global optimal regulation problem of an augmented system. Second, an optimal controller, which can guarantee the asymptotic stability of the augmented system, is obtained by means of the standard linear quadratic optimal preview control theory. Third, on the basis of proving the existence conditions of the controller, sufficient conditions are given for the original problem to be solvable, meanwhile a cooperative global optimal controller with error integral and preview compensation is derived. Finally, the validity of theoretical results is demonstrated by a numerical simulation.

Improvement of dose calculation in radiation therapy due to metal artifact correction using the augmented likelihood image reconstruction.

PubMed

Ziemann, Christian; Stille, Maik; Cremers, Florian; Buzug, Thorsten M; Rades, Dirk

2018-04-17

Metal artifacts caused by high-density implants lead to incorrectly reconstructed Hounsfield units in computed tomography images. This can result in a loss of accuracy in dose calculation in radiation therapy. This study investigates the potential of the metal artifact reduction algorithms, Augmented Likelihood Image Reconstruction and linear interpolation, in improving dose calculation in the presence of metal artifacts. In order to simulate a pelvis with a double-sided total endoprosthesis, a polymethylmethacrylate phantom was equipped with two steel bars. Artifacts were reduced by applying the Augmented Likelihood Image Reconstruction, a linear interpolation, and a manual correction approach. Using the treatment planning system Eclipse™, identical planning target volumes for an idealized prostate as well as structures for bladder and rectum were defined in corrected and noncorrected images. Volumetric modulated arc therapy plans have been created with double arc rotations with and without avoidance sectors that mask out the prosthesis. The irradiation plans were analyzed for variations in the dose distribution and their homogeneity. Dosimetric measurements were performed using isocentric positioned ionization chambers. Irradiation plans based on images containing artifacts lead to a dose error in the isocenter of up to 8.4%. Corrections with the Augmented Likelihood Image Reconstruction reduce this dose error to 2.7%, corrections with linear interpolation to 3.2%, and manual artifact correction to 4.1%. When applying artifact correction, the dose homogeneity was slightly improved for all investigated methods. Furthermore, the calculated mean doses are higher for rectum and bladder if avoidance sectors are applied. Streaking artifacts cause an imprecise dose calculation within irradiation plans. Using a metal artifact correction algorithm, the planning accuracy can be significantly improved. Best results were accomplished using the Augmented Likelihood Image Reconstruction algorithm. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

Electronic transitions in quantum dots and rings induced by inhomogeneous off-centered light beams.

PubMed

Quinteiro, G F; Lucero, A O; Tamborenea, P I

2010-12-22

We theoretically investigate the effect of inhomogeneous light beams with (twisted light) and without (plane-wave light) orbital angular momentum on semiconductor-based nanostructures, when the symmetry axes of the beam and the nanostructure are displaced parallel to each other. Exact analytical results are obtained by expanding the off-centered light field in terms of the appropriate light modes centered around the nanostructure. We demonstrate how electronic transitions involving the transfer of different amounts of orbital angular momentum are switched on and off as a function of the separation between the axes of the beam and the system. In particular, we show that even off-centered plane-wave beams induce transitions such that the angular momenta of the initial and final states are different.

The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Brus, Jiří

2016-12-01

The strategy for an application of the first-principles calculations on crystalline systems to predict the 11B solid-state NMR powder-patterns is described, and its efficacy is demonstrated for two novel lithium-containing fluorooxborates, Li2B3O4F3 and Li2B6O9F2. This strategy involves the plane-wave DFT computations of the NMR parameters, whose values are then scaled and used in the spectral simulations, and are supposed to be directly applicable in the NMR crystallography studies of boron-containing systems. In particular, the GIPAW method and the PBE, PW91, and RPBE functionals are applied. Issues specific to the signal-assignment of the two compounds are also discussed.

Bianchi class B spacetimes with electromagnetic fields

NASA Astrophysics Data System (ADS)

Yamamoto, Kei

2012-02-01

We carry out a thorough analysis on a class of cosmological space-times which admit three spacelike Killing vectors of Bianchi class B and contain electromagnetic fields. Using dynamical system analysis, we show that a family of electro-vacuum plane-wave solutions of the Einstein-Maxwell equations is the stable attractor for expanding universes. Phase dynamics are investigated in detail for particular symmetric models. We integrate the system exactly for some special cases to confirm the qualitative features. Some of the obtained solutions have not been presented previously to the best of our knowledge. Finally, based on those analyses, we discuss the relation between those homogeneous models and perturbations of open Friedmann-Lemaitre-Robertson-Walker universes. We argue that the electro-vacuum plane-wave modes correspond to a certain long-wavelength limit of electromagnetic perturbations.

Residual mode correction in calibrating nonlinear damper for vibration control of flexible structures

NASA Astrophysics Data System (ADS)

Sun, Limin; Chen, Lin

2017-10-01

Residual mode correction is found crucial in calibrating linear resonant absorbers for flexible structures. The classic modal representation augmented with stiffness and inertia correction terms accounting for non-resonant modes improves the calibration accuracy and meanwhile avoids complex modal analysis of the full system. This paper explores the augmented modal representation in calibrating control devices with nonlinearity, by studying a taut cable attached with a general viscous damper and its Equivalent Dynamic Systems (EDSs), i.e. the augmented modal representations connected to the same damper. As nonlinearity is concerned, Frequency Response Functions (FRFs) of the EDSs are investigated in detail for parameter calibration, using the harmonic balance method in combination with numerical continuation. The FRFs of the EDSs and corresponding calibration results are then compared with those of the full system documented in the literature for varied structural modes, damper locations and nonlinearity. General agreement is found and in particular the EDS with both stiffness and inertia corrections (quasi-dynamic correction) performs best among available approximate methods. This indicates that the augmented modal representation although derived from linear cases is applicable to a relatively wide range of damper nonlinearity. Calibration of nonlinear devices by this means still requires numerical analysis while the efficiency is largely improved owing to the system order reduction.

Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

NASA Astrophysics Data System (ADS)

Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

2018-04-01

The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in good agreement with the experimental data, indicating the high accuracy of the performed calculations and reliability of the obtained results.

Linear Augmentation for Stabilizing Stationary Solutions: Potential Pitfalls and Their Application

PubMed Central

Karnatak, Rajat

2015-01-01

Linear augmentation has recently been shown to be effective in targeting desired stationary solutions, suppressing bistablity, in regulating the dynamics of drive response systems and in controlling the dynamics of hidden attractors. The simplicity of the procedure is the main highlight of this scheme but questions related to its general applicability still need to be addressed. Focusing on the issue of targeting stationary solutions, this work demonstrates instances where the scheme fails to stabilize the required solutions and leads to other complicated dynamical scenarios. Examples from conservative as well as dissipative systems are presented in this regard and important applications in dissipative predator—prey systems are discussed, which include preventative measures to avoid potentially catastrophic dynamical transitions in these systems. PMID:26544879

Explosive plane-wave lens

DOEpatents

Marsh, Stanley P.

1988-01-01

An explosive plane-wave air lens which enables a spherical wave form to be converted to a planar wave without the need to specially machine or shape explosive materials is described. A disc-shaped impactor having a greater thickness at its center than around its periphery is used to convert the spherical wave into a plane wave. When the wave reaches the impactor, the center of the impactor moves first because the spherical wave reaches the center of the impactor first. The wave strikes the impactor later in time as one moves radially along the impactor. Because the impactor is thinner as one moves radially outward, the velocity of the impactor is greater at the periphery than at the center. An acceptor explosive is positioned so that the impactor strikes the acceptor simultaneously. Consequently, a plane detonation wave is propagated through the acceptor explosive.

Implementation of Magnetic Dipole Interaction in the Planewave-Basis Approach for Slab Systems

NASA Astrophysics Data System (ADS)

Oda, Tatsuki; Obata, Masao

2018-06-01

We implemented the magnetic dipole interaction (MDI) in a first-principles planewave-basis electronic structure calculation based on spin density functional theory. This implementation, employing the two-dimensional Ewald summation, enables us to obtain the total magnetic anisotropy energy of slab materials with contributions originating from both spin-orbit and magnetic dipole-dipole couplings on the same footing. The implementation was demonstrated using an iron square lattice. The result indicates that the magnetic anisotropy of the MDI is much less than that obtained from the atomic magnetic moment model due to the prolate quadrupole component of the spin magnetic moment density. We discuss the reduction in the anisotropy of the MDI in the case of modulation of the quadrupole component and the effect of magnetic field arising from the MDI on atomic scale.

Explosive plane-wave lens

DOEpatents

Marsh, S.P.

1988-03-08

An explosive plane-wave air lens which enables a spherical wave form to be converted to a planar wave without the need to specially machine or shape explosive materials is described. A disc-shaped impactor having a greater thickness at its center than around its periphery is used to convert the spherical wave into a plane wave. When the wave reaches the impactor, the center of the impactor moves first because the spherical wave reaches the center of the impactor first. The wave strikes the impactor later in time as one moves radially along the impactor. Because the impactor is thinner as one moves radially outward, the velocity of the impactor is greater at the periphery than at the center. An acceptor explosive is positioned so that the impactor strikes the acceptor simultaneously. Consequently, a plane detonation wave is propagated through the acceptor explosive. 4 figs.

Scaled plane-wave Born cross sections for atoms and molecules

NASA Astrophysics Data System (ADS)

Tanaka, H.; Brunger, M. J.; Campbell, L.; Kato, H.; Hoshino, M.; Rau, A. R. P.

2016-04-01

Integral cross sections for optically allowed electronic-state excitations of atoms and molecules by electron impact, by applying scaled plane-wave Born models, are reviewed. Over 40 years ago, Inokuti presented an influential review of charged-particle scattering, based on the theory pioneered by Bethe forty years earlier, which emphasized the importance of reliable cross-section data from low eV energies to high keV energies that are needed in many areas of radiation science with applications to astronomy, plasmas, and medicine. Yet, with a couple of possible exceptions, most computational methods in electron-atom scattering do not, in general, overlap each other's validity range in the region from threshold up to 300 eV and, in particular, in the intermediate region from 30 to 300 eV. This is even more so for electron-molecule scattering. In fact this entire energy range is of great importance and, to bridge the gap between the two regions of low and high energy, scaled plane-wave Born models were developed to provide reliable, comprehensive, and absolute integral cross sections, first for ionization by Kim and Rudd and then extended to optically allowed electronic-state excitation by Kim. These and other scaling models in a broad, general application to electron scattering from atoms and molecules, their theoretical basis, and their results for cross sections along with comparison to experimental measurements are reviewed. Where possible, these data are also compared to results from other computational approaches.

Scattering Matrix for the Interaction between Solar Acoustic Waves and Sunspots. I. Measurements

NASA Astrophysics Data System (ADS)

Yang, Ming-Hsu; Chou, Dean-Yi; Zhao, Hui

2017-01-01

Assessing the interaction between solar acoustic waves and sunspots is a scattering problem. The scattering matrix elements are the most commonly used measured quantities to describe scattering problems. We use the wavefunctions of scattered waves of NOAAs 11084 and 11092 measured in the previous study to compute the scattering matrix elements, with plane waves as the basis. The measured scattered wavefunction is from the incident wave of radial order n to the wave of another radial order n‧, for n=0{--}5. For a time-independent sunspot, there is no mode mixing between different frequencies. An incident mode is scattered into various modes with different wavenumbers but the same frequency. Working in the frequency domain, we have the individual incident plane-wave mode, which is scattered into various plane-wave modes with the same frequency. This allows us to compute the scattering matrix element between two plane-wave modes for each frequency. Each scattering matrix element is a complex number, representing the transition from the incident mode to another mode. The amplitudes of diagonal elements are larger than those of the off-diagonal elements. The amplitude and phase of the off-diagonal elements are detectable only for n-1≤slant n\\prime ≤slant n+1 and -3{{Δ }}k≤slant δ {k}x≤slant 3{{Δ }}k, where δ {k}x is the change in the transverse component of the wavenumber and Δk = 0.035 rad Mm-1.

Generating Nice Linear Systems for Matrix Gaussian Elimination

ERIC Educational Resources Information Center

Homewood, L. James

2004-01-01

In this article an augmented matrix that represents a system of linear equations is called nice if a sequence of elementary row operations that reduces the matrix to row-echelon form, through matrix Gaussian elimination, does so by restricting all entries to integers in every step. Many instructors wish to use the example of matrix Gaussian…

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

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

Ghosh, Swarnava; Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu

2016-02-15

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization.more » We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.« less

The incomplete inverse and its applications to the linear least squares problem

NASA Technical Reports Server (NTRS)

Morduch, G. E.

1977-01-01

A modified matrix product is explained, and it is shown that this product defiles a group whose inverse is called the incomplete inverse. It was proven that the incomplete inverse of an augmented normal matrix includes all the quantities associated with the least squares solution. An answer is provided to the problem that occurs when the data residuals are too large and when insufficient data to justify augmenting the model are available.

The elliptical Gaussian wave transformation due to diffraction by an elliptical hologram

NASA Astrophysics Data System (ADS)

Janicijevic, L.

1985-03-01

Realized as an interferogram of a spherical and a cylindrical wave, the elliptical hologram is treated as a plane diffracting grating which produces Fresnel diffraction of a simple astigmatic Gaussian incident wave. It is shown that if the principal axes of the incident beam coincide with the principal axes of the hologram, the diffracted wave field is composed of three different astigmatic Gaussian waves, with their waists situated in parallel but distinct planes. The diffraction pattern, observed on a transverse screen, is the result of the interference of the three diffracted wave components. It consists of three systems of overlapped second-order curves, whose shape depends on the distance of the observation screen from the hologram, as well as on the parameters of the incident wave beam and the hologram. The results are specialized for gratings in the form of circular and linear holograms and for the case of a stigmatic Gaussian incident wave, as well as for the normal plane-wave incidence on the three mentioned types of hologram.

Conservative Estimation of Whole-body Average SAR in Infant Model for 0.3-6GHz Far-Field Exposure

NASA Astrophysics Data System (ADS)

Hirata, Akimasa; Nagaya, Yoshio; Ito, Naoki; Fujiwara, Osamu; Nagaoka, Tomoaki; Watanabe, Soichi

From an anatomically-based Japanese model of three-year-old child with a resolution of 1 mm, we developed a nine-month Japanese infant with linear shrink. With these models, we calculated the whole-body average specific absorption rate (WBA-SAR) for plane-wave exposure from 0.1 to 6 GHz. A conservative estimate of the WBA-SAR was also investigated by using three kinds of simple-shaped models: cuboid, ellipsoid and spheroid, whose parameters were determined based on the above three-year-old child model. As a result, the cuboid and ellipsoid were found to provide an overestimate of the WBA-SAR compared to the realistic model, whereas the spheroid does an underestimate. Based on these findings for different body models, we have specified the incident power density required to produce WBA-SAR of 0.08 W/kg, which is the basic restriction for public exposure in the guidelines of International Commission on Non-Ionizing Radiation Protection.

High-energy vacuum birefringence and dichroism in an ultrastrong laser field

NASA Astrophysics Data System (ADS)

Meuren, Sebastian; Bragin, Sergey; Keitel, Christoph H.; di Piazza, Antonino

2017-10-01

The interaction between real photons in vacuum is a long-standing prediction of quantum electrodynamics, which has never been observed experimentally. Upcoming 10 PW laser systems like the Extreme Light Infrastructure (ELI) will provide laser pulses with unprecedented intensities. If combined with highly energetic gamma photons - obtainable via Compton backscattering from laser-wakefield accelerated electron beams - the QED critical field becomes accessible. In we have derived how a generally polarized probe photon beam is influenced by both vacuum birefringence and dichroism in a strong linearly polarized plane-wave laser field. We put forward an experimental scheme to measure these effects in the nontrivial high-energy regime, where the QED critical field is reached and the Euler-Heisenberg approximation, valid for low-frequency electromagnetic fields, breaks down. Our results suggest the feasibility of verifying/rejecting the QED prediction for vacuum birefringence/dichroism at the 3 σ confidence level on the time scale of a few days at several upcoming laser facilities. Now at Princeton University, Princeton, NJ.

Polarization-operator approach to optical signatures of axion-like particles in strong laser pulses

NASA Astrophysics Data System (ADS)

Villalba-Chávez, S.; Podszus, T.; Müller, C.

2017-06-01

Hypothetical oscillations of probe photons into axion-like particles might be revealed by exploiting the strong fields of high-intensity laser pulses. Considering an arbitrary plane-wave background, we determine the polarization tensor induced by the quantum fluctuations of the axion field and use it to calculate how the polarimetric properties of an initially linear-polarized probe beam are modified. We find that various experimental setups based on contemporary facilities and instrumentation might lead to new exclusion bounds on the parameter space of these particle candidates. The impact of the pulse shape on the discovery potential is studied via a comparison between the cases in which the wave is modulated by a Gaussian envelope and a sin2 profile. This analysis shows that the upper limits resulting from the ellipticity are relatively insensitive to this change, whereas those arising from the rotation of the polarization plane turn out to be more dependent on the field shape.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

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

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K., E-mail: prafullaj@yahoo.com

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in themore » dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.« less

Real-time electron dynamics for massively parallel excited-state simulations

NASA Astrophysics Data System (ADS)

Andrade, Xavier

The simulation of the real-time dynamics of electrons, based on time dependent density functional theory (TDDFT), is a powerful approach to study electronic excited states in molecular and crystalline systems. What makes the method attractive is its flexibility to simulate different kinds of phenomena beyond the linear-response regime, including strongly-perturbed electronic systems and non-adiabatic electron-ion dynamics. Electron-dynamics simulations are also attractive from a computational point of view. They can run efficiently on massively parallel architectures due to the low communication requirements. Our implementations of electron dynamics, based on the codes Octopus (real-space) and Qball (plane-waves), allow us to simulate systems composed of thousands of atoms and to obtain good parallel scaling up to 1.6 million processor cores. Due to the versatility of real-time electron dynamics and its parallel performance, we expect it to become the method of choice to apply the capabilities of exascale supercomputers for the simulation of electronic excited states.

Receiving sensitivity and transmitting voltage response of a fluid loaded spherical piezoelectric transducer with an elastic coating.

PubMed

George, Jineesh; Ebenezer, D D; Bhattacharyya, S K

2010-10-01

A method is presented to determine the response of a spherical acoustic transducer that consists of a fluid-filled piezoelectric sphere with an elastic coating embedded in infinite fluid to electrical and plane-wave acoustic excitations. The exact spherically symmetric, linear, differential, governing equations are used for the interior and exterior fluids, and elastic and piezoelectric materials. Under acoustic excitation and open circuit boundary condition, the equation governing the piezoelectric sphere is homogeneous and the solution is expressed in terms of Bessel functions. Under electrical excitation, the equation governing the piezoelectric sphere is inhomogeneous and the complementary solution is expressed in terms of Bessel functions and the particular integral is expressed in terms of a power series. Numerical results are presented to illustrate the effect of dimensions of the piezoelectric sphere, fluid loading, elastic coating and internal material losses on the open-circuit receiving sensitivity and transmitting voltage response of the transducer.

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

NASA Astrophysics Data System (ADS)

Musari, A. A.; Orukombo, S. A.

2018-03-01

Barium chalcogenides are known for their high-technological importance and great scientific interest. Detailed studies of their elastic, mechanical, dynamical and thermodynamic properties were carried out using density functional theory and plane-wave pseudo potential method within the generalized gradient approximation. The optimized lattice constants were in good agreement when compared with experimental data. The independent elastic constants, calculated from a linear fit of the computed stress-strain function, were used to determine the Young’s modulus (E), bulk modulus (B), shear modulus (G), Poisson’s ratio (σ) and Zener’s anisotropy factor (A). Also, the Debye temperature and sound velocities for barium chalcogenides were estimated from the three independent elastic constants. The calculations of phonon dispersion showed that there are no negative frequencies throughout the Brillouin zone. Hence barium chalcogenides have dynamically stable NaCl-type crystal structure. Finally, their thermodynamic properties were calculated in the temperature range of 0-1000 K and their constant-volume specific heat capacities at room-temperature were reported.

Research In Nonlinear Flight Control for Tiltrotor Aircraft Operating in the Terminal Area

NASA Technical Reports Server (NTRS)

Calise, A. J.; Rysdyk, R.

1996-01-01

The research during the first year of the effort focused on the implementation of the recently developed combination of neural net work adaptive control and feedback linearization. At the core of this research is the comprehensive simulation code Generic Tiltrotor Simulator (GTRS) of the XV-15 tilt rotor aircraft. For this research the GTRS code has been ported to a Fortran environment for use on PC. The emphasis of the research is on terminal area approach procedures, including conversion from aircraft to helicopter configuration. This report focuses on the longitudinal control which is the more challenging case for augmentation. Therefore, an attitude command attitude hold (ACAH) control augmentation is considered which is typically used for the pitch channel during approach procedures. To evaluate the performance of the neural network adaptive control architecture it was necessary to develop a set of low order pilot models capable of performing such tasks as, follow desired altitude profiles, follow desired speed profiles, operate on both sides of powercurve, convert, including flaps as well as mastangle changes, operate with different stability and control augmentation system (SCAS) modes. The pilot models are divided in two sets, one for the backside of the powercurve and one for the frontside. These two sets are linearly blended with speed. The mastangle is also scheduled with speed. Different aspects of the proposed architecture for the neural network (NNW) augmented model inversion were also demonstrated. The demonstration involved implementation of a NNW architecture using linearized models from GTRS, including rotor states, to represent the XV-15 at various operating points. The dynamics used for the model inversion were based on the XV-15 operating at 30 Kts, with residualized rotor dynamics, and not including cross coupling between translational and rotational states. The neural network demonstrated ACAH control under various circumstances. Future efforts will include the implementation into the Fortran environment of GTRS, including pilot modeling and NNW augmentation for the lateral channels. These efforts should lead to the development of architectures that will provide for fully automated approach, using similar strategies.

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.

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

2018-05-01

In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes.

PubMed

Zurek, Eva; Pickard, Chris J; Walczak, Brian; Autschbach, Jochen

2006-11-02

NMR chemical shifts were calculated for semiconducting (n,0) single-walled carbon nanotubes (SWNTs) with n ranging from 7 to 17. Infinite isolated SWNTs were calculated using a gauge-including projector-augmented plane-wave (GIPAW) approach with periodic boundary conditions and density functional theory (DFT). In order to minimize intertube interactions in the GIPAW computations, an intertube distance of 8 A was chosen. For the infinite tubes, we found a chemical shift range of over 20 ppm for the systems considered here. The SWNT family with lambda = mod(n, 3) = 0 has much smaller chemical shifts compared to the other two families with lambda = 1 and lambda = 2. For all three families, the chemical shifts decrease roughly inversely proportional to the tube's diameter. The results were compared to calculations of finite capped SWNT fragments using a gauge-including atomic orbital (GIAO) basis. Direct comparison of the two types of calculations could be made if benzene was used as the internal (computational) reference. The NMR chemical shifts of finite SWNTs were found to converge very slowly, if at all, to the infinite limit, indicating that capping has a strong effect (at least for the (9,0) tubes) on the calculated properties. Our results suggest that (13)C NMR has the potential for becoming a useful tool in characterizing SWNT samples.

Very large scale wavefunction orthogonalization in Density Functional Theory electronic structure calculations

NASA Astrophysics Data System (ADS)

Bekas, C.; Curioni, A.

2010-06-01

Enforcing the orthogonality of approximate wavefunctions becomes one of the dominant computational kernels in planewave based Density Functional Theory electronic structure calculations that involve thousands of atoms. In this context, algorithms that enjoy both excellent scalability and single processor performance properties are much needed. In this paper we present block versions of the Gram-Schmidt method and we show that they are excellent candidates for our purposes. We compare the new approach with the state of the art practice in planewave based calculations and find that it has much to offer, especially when applied on massively parallel supercomputers such as the IBM Blue Gene/P Supercomputer. The new method achieves excellent sustained performance that surpasses 73 TFLOPS (67% of peak) on 8 Blue Gene/P racks (32 768 compute cores), while it enables more than a two fold decrease in run time when compared with the best competing methodology.

Photonic band structures solved by a plane-wave-based transfer-matrix method.

PubMed

Li, Zhi-Yuan; Lin, Lan-Lan

2003-04-01

Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method.

Optimal plane-wave Hartree-Fock states for many-fermion systems

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

de Llano, M.; Plastino, A.; Zabolitzky, J.G.

1979-12-01

The possibility of taking plane-wave orbitals of a Hartree-Fock determinant to fill k space differently from the ''normal'' Fermi sphere is investigated for several two-body potentials including the ''homework'' v/sub 0/, v/sub 1/, and v/sub 2/ - aken from the Reid nucleon-nucleon force - as well as a sum-of-Gaussians potential chosen to fit the deuteron binding and size. A random-search and random-walk numerical algorithm shows that, provided the potential strengths are made large enough, a single-shell ''abnormal'' occupation is always found to be lower in energy than the normal one if sufficient attraction is present in the two-body interaction. Nomore » abnormal occupation is possible for, among other pair interactions, the electron or charged-boson fluid, the repulsive square barrier, and a common form of the He-He interaction.« less

Effect of flow on the acoustic performance of extended reaction lined ducts

NASA Technical Reports Server (NTRS)

Hersh, A. S.; Walker, B.

1983-01-01

A model is developed for the effects of uniform and boundary-layer mean flow on the attenuation and propagation of harmonically excited sound waves in an extended reaction lined cylindrical duct. A duct geometry consisting of an annular outer region of bulk material surrounding an inner cylinder of air is utilized. A numerical solution is obtained for the coupled wave equations governing the motion of the sound in both the inner and annular regions. It is found that the numerically predicted attenuation and propagations constants are in excellent agreement with measured values using Kevlar as the liner material for plane-wave mode (O,O) excitation over a wide range of mean flows and sound frequency. The boundary-layer effects are determined to be unimportant, at least for plane-wave sound. In addition, numerical studies indicate small differences between the use of either the radial velocity or the radial displacement boundary conditions.

Scattering of Gaussian Beams by Disordered Particulate Media

NASA Technical Reports Server (NTRS)

Mishchenko, Michael I.; Dlugach, Janna M.

2016-01-01

A frequently observed characteristic of electromagnetic scattering by a disordered particulate medium is the absence of pronounced speckles in angular patterns of the scattered light. It is known that such diffuse speckle-free scattering patterns can be caused by averaging over randomly changing particle positions and/or over a finite spectral range. To get further insight into the possible physical causes of the absence of speckles, we use the numerically exact superposition T-matrix solver of the Maxwell equations and analyze the scattering of plane-wave and Gaussian beams by representative multi-sphere groups. We show that phase and amplitude variations across an incident Gaussian beam do not serve to extinguish the pronounced speckle pattern typical of plane-wave illumination of a fixed multi-particle group. Averaging over random particle positions and/or over a finite spectral range is still required to generate the classical diffuse speckle-free regime.

Quantum scattering beyond the plane-wave approximation

NASA Astrophysics Data System (ADS)

Karlovets, Dmitry

2017-12-01

While a plane-wave approximation in high-energy physics works well in a majority of practical cases, it becomes inapplicable for scattering of the vortex particles carrying orbital angular momentum, of Airy beams, of the so-called Schrödinger cat states, and their generalizations. Such quantum states of photons, electrons and neutrons have been generated experimentally in recent years, opening up new perspectives in quantum optics, electron microscopy, particle physics, and so forth. Here we discuss the non-plane-wave effects in scattering brought about by the novel quantum numbers of these wave packets. For the well-focused electrons of intermediate energies, already available at electron microscopes, the corresponding contribution can surpass that of the radiative corrections. Moreover, collisions of the cat-like superpositions of such focused beams with atoms allow one to probe effects of the quantum interference, which have never played any role in particle scattering.

Explosive plane-wave lens

DOEpatents

Marsh, S.P.

1987-03-12

An explosive plane-wave air lens which enables a spherical wave form to be converted to a planar wave without the need to specially machine or shape explosive materials is described. A disc-shaped impactor having a greater thickness at its center than around its periphery is used to convert the spherical wave into a plane wave. When the wave reaches the impactor, the center of the impactor moves first because the spherical wave reaches the center of the impactor first. The wave strikes the impactor later in time as one moves radially along the impactor. Because the impactor is thinner as one moves radially outward, the velocity of the impactor is greater at the periphery than at the center. An acceptor explosive is positioned so that the impactor strikes the acceptor simultaneously. Consequently, a plane detonation wave is propagated through the acceptor explosive. 3 figs., 3 tabs.

Volumetric and linear changes at dental implants following grafting with volume-stable three-dimensional collagen matrices or autogenous connective tissue grafts: 6-month data.

PubMed

Naenni, Nadja; Bienz, Stefan P; Benic, Goran I; Jung, Ronald E; Hämmerle, Christoph H F; Thoma, Daniel S

2018-04-01

The objective of this study was to test whether or not soft tissue augmentation with a volume-stable collagen matrix (VCMX) leads to similar volume gain around dental implants compared to autogenous subepithelial connective tissue graft (SCTG). In 12 adult beagle dogs, immediate implants were placed with simultaneous guided bone regeneration. After 25-45 weeks, soft tissue augmentation was randomly performed using VCMX, SCTG, or a sham-operated control. Impressions were taken pre-op and post-op (tissue augmentation) and again at sacrifice after healing periods of 4, 8, and 24 weeks. They were then digitized to allow for superimposition. Values of linear and volumetric changes were calculated. The median increase (pre-op to post-op) in buccal volume measured 0.92 mm for VCMX, 1.47 mm for SCTG, and 0.24 mm for SH. The values (pre-op to sacrifice) were - 0.25 mm for VCMX, 0.52 mm for SCTG, and - 0.06 mm for group SH. The median ridge width 2 mm below the crest measured - 0.26 mm for VCMX, 0.53 mm for SCTG, and - 0.15 mm for SH (pre-op to sacrifice). Volume augmentation using VCMX and SCTG resulted in an increase in ridge dimension (pre- to post-op). During the follow-up, the volume decreased in all three groups to a level close to the situation prior to surgery. Soft tissue volume augmentation around dental implants is usually performed using the patient's own tissue. This therapy is associated with an increased morbidity due to a second surgical site. Soft tissue volume at implant sites can be augmented using VCMX and SCTG. The gain on top of the ridge appears not to be stable during the follow-up in both groups.

Ghrelin Serum Concentrations Are Associated with Treatment Response During Lithium Augmentation of Antidepressants.

PubMed

Ricken, Roland; Bopp, Sandra; Schlattmann, Peter; Himmerich, Hubertus; Bschor, Tom; Richter, Christoph; Elstner, Samuel; Stamm, Thomas J; Schulz-Ratei, Brigitte; Lingesleben, Alexandra; Reischies, Friedel M; Sterzer, Philipp; Borgwardt, Stefan; Bauer, Michael; Heinz, Andreas; Hellweg, Rainer; Lang, Undine E; Adli, Mazda

2017-09-01

Lithium augmentation of antidepressants is an effective strategy in treatment-resistant depression. The proteohormone ghrelin is thought to be involved in the pathophysiology of depression. The purpose of this study was to investigate the association of treatment response with the course of ghrelin levels during lithium augmentation. Ghrelin serum concentrations and severity of depression were measured in 85 acute depressive patients before and after 4 weeks of lithium augmentation. In a linear mixed model analysis, we found a significant effect of response*time interaction (F1.81=9.48; P=.0028): under treatment, ghrelin levels increased in nonresponders and slightly decreased in responders to lithium augmentation. The covariate female gender had a significant positive effect (F1.83=4.69; P=.033), whereas time, response, appetite, and body mass index (kg/m2) did not show any significant effect on ghrelin levels (P>.05). This is the first study showing that the course of ghrelin levels separates responders and nonresponders to lithium augmentation. Present results support the hypothesis that ghrelin serum concentrations might be involved in response to pharmacological treatment of depression. © The Author 2017. Published by Oxford University Press on behalf of CINP.

Ghrelin Serum Concentrations Are Associated with Treatment Response During Lithium Augmentation of Antidepressants

PubMed Central

Bopp, Sandra; Schlattmann, Peter; Himmerich, Hubertus; Bschor, Tom; Richter, Christoph; Elstner, Samuel; Stamm, Thomas J; Schulz-Ratei, Brigitte; Lingesleben, Alexandra; Reischies, Friedel M; Sterzer, Philipp; Borgwardt, Stefan; Bauer, Michael; Heinz, Andreas; Hellweg, Rainer; Lang, Undine E; Adli, Mazda

2017-01-01

Abstract Background Lithium augmentation of antidepressants is an effective strategy in treatment-resistant depression. The proteohormone ghrelin is thought to be involved in the pathophysiology of depression. The purpose of this study was to investigate the association of treatment response with the course of ghrelin levels during lithium augmentation. Method Ghrelin serum concentrations and severity of depression were measured in 85 acute depressive patients before and after 4 weeks of lithium augmentation. Results In a linear mixed model analysis, we found a significant effect of response*time interaction (F1.81=9.48; P=.0028): under treatment, ghrelin levels increased in nonresponders and slightly decreased in responders to lithium augmentation. The covariate female gender had a significant positive effect (F1.83=4.69; P=.033), whereas time, response, appetite, and body mass index (kg/m2) did not show any significant effect on ghrelin levels (P>.05). Conclusion This is the first study showing that the course of ghrelin levels separates responders and nonresponders to lithium augmentation. Present results support the hypothesis that ghrelin serum concentrations might be involved in response to pharmacological treatment of depression. PMID:28911006

Quantitative analysis of eyes and other optical systems in linear optics.

PubMed

Harris, William F; Evans, Tanya; van Gool, Radboud D

2017-05-01

To show that 14-dimensional spaces of augmented point P and angle Q characteristics, matrices obtained from the ray transference, are suitable for quantitative analysis although only the latter define an inner-product space and only on it can one define distances and angles. The paper examines the nature of the spaces and their relationships to other spaces including symmetric dioptric power space. The paper makes use of linear optics, a three-dimensional generalization of Gaussian optics. Symmetric 2 × 2 dioptric power matrices F define a three-dimensional inner-product space which provides a sound basis for quantitative analysis (calculation of changes, arithmetic means, etc.) of refractive errors and thin systems. For general systems the optical character is defined by the dimensionally-heterogeneous 4 × 4 symplectic matrix S, the transference, or if explicit allowance is made for heterocentricity, the 5 × 5 augmented symplectic matrix T. Ordinary quantitative analysis cannot be performed on them because matrices of neither of these types constitute vector spaces. Suitable transformations have been proposed but because the transforms are dimensionally heterogeneous the spaces are not naturally inner-product spaces. The paper obtains 14-dimensional spaces of augmented point P and angle Q characteristics. The 14-dimensional space defined by the augmented angle characteristics Q is dimensionally homogenous and an inner-product space. A 10-dimensional subspace of the space of augmented point characteristics P is also an inner-product space. The spaces are suitable for quantitative analysis of the optical character of eyes and many other systems. Distances and angles can be defined in the inner-product spaces. The optical systems may have multiple separated astigmatic and decentred refracting elements. © 2017 The Authors Ophthalmic & Physiological Optics © 2017 The College of Optometrists.

The application of parameter estimation to flight measurements to obtain lateral-directional stability derivatives of an augmented jet-flap STOL airplane

NASA Technical Reports Server (NTRS)

Stephenson, J. D.

1983-01-01

Flight experiments with an augmented jet flap STOL aircraft provided data from which the lateral directional stability and control derivatives were calculated by applying a linear regression parameter estimation procedure. The tests, which were conducted with the jet flaps set at a 65 deg deflection, covered a large range of angles of attack and engine power settings. The effect of changing the angle of the jet thrust vector was also investigated. Test results are compared with stability derivatives that had been predicted. The roll damping derived from the tests was significantly larger than had been predicted, whereas the other derivatives were generally in agreement with the predictions. Results obtained using a maximum likelihood estimation procedure are compared with those from the linear regression solutions.

Strings on plane-waves and spin chains on orbifolds

NASA Astrophysics Data System (ADS)

Sadri, Darius

This thesis covers a number of topics in string theory focusing on various aspects of the AdS/CFT duality in various guises and regimes. In the first chapter we present a self-contained review of the Plane-wave/super-Yang-Mills duality. This duality is a specification of the usual AdS/CFT correspondence in the "Penrose limit". In chapter two we study the most general parallelizable pp-wave backgrounds which are non-dilatonic solutions in the NS-NS sector of type IIA and IIB string theories. We demonstrate that parallelizable pp-wave backgrounds are necessarily homogeneous plane-waves, and that a large class of homogeneous plane-waves are parallelizable, stating the necessary conditions. Quantization of string modes, their compactification and behaviour under T-duality are also studied, as are BPS Dp-branes on such backgrounds. In chapter three we consider giant gravitons on the maximally supersymmetric plane-wave background. We deduce the low energy effective light-cone Hamiltonian of the three-sphere giant graviton, and place sources in this effective gauge theory. Although non-vanishing net electric charge configurations are disallowed by Gauss' law, electric dipoles can be formed. From the string theory point of view these dipoles can be understood as open strings piercing the three-sphere, giving a two dimensional (worldsheet) description of giant gravitons. Chapter four presents some new ideas regarding the relation between super-conformal gauge theories and string theories with three-dimensional target spaces, possible relations of these systems to Hamiltonian lattice gauge theories, and integrable spin chains. We consider N = 1, D = 4 superconformal SU( N)px q Yang-Mills theories dual to AdS5 x S5/Zp x Zq orbifolds. We show that a specific sector of this dilatation operator can be thought of as the transfer matrix for a three-dimensional statistical mechanical system, which in turn is equivalent to a 2 + 1-dimensional string theory where the spatial slices are discretized on a triangular lattice, and comment on the integrability of this N = 1 gauge theory, its connection to three-dimensional lattice gauge theories, extensions to six-dimensional string theories, AdS/CFT type dualities and finally their construction via orbifolds and brane-box models. In the process we discover a new class of almost-BPS BMN type operators with large engineering dimensions but controllably small anomalous corrections.

Linear landmark extraction in SAR images with application to augmented integrity aero-navigation: an overview to a novel processing chain

NASA Astrophysics Data System (ADS)

Fabbrini, L.; Messina, M.; Greco, M.; Pinelli, G.

2011-10-01

In the context of augmented integrity Inertial Navigation System (INS), recent technological developments have been focusing on landmark extraction from high-resolution synthetic aperture radar (SAR) images in order to retrieve aircraft position and attitude. The article puts forward a processing chain that can automatically detect linear landmarks on highresolution synthetic aperture radar (SAR) images and can be successfully exploited also in the context of augmented integrity INS. The processing chain uses constant false alarm rate (CFAR) edge detectors as the first step of the whole processing procedure. Our studies confirm that the ratio of averages (RoA) edge detector detects object boundaries more effectively than Student T-test and Wilcoxon-Mann-Whitney (WMW) test. Nevertheless, all these statistical edge detectors are sensitive to violation of the assumptions which underlie their theory. In addition to presenting a solution to the previous problem, we put forward a new post-processing algorithm useful to remove the main false alarms, to select the most probable edge position, to reconstruct broken edges and finally to vectorize them. SAR images from the "MSTAR clutter" dataset were used to prove the effectiveness of the proposed algorithms.

Optical See-Through Head Mounted Display Direct Linear Transformation Calibration Robustness in the Presence of User Alignment Noise

NASA Technical Reports Server (NTRS)

Axholt, Magnus; Skoglund, Martin; Peterson, Stephen D.; Cooper, Matthew D.; Schoen, Thomas B.; Gustafsson, Fredrik; Ynnerman, Anders; Ellis, Stephen R.

2010-01-01

Augmented Reality (AR) is a technique by which computer generated signals synthesize impressions that are made to coexist with the surrounding real world as perceived by the user. Human smell, taste, touch and hearing can all be augmented, but most commonly AR refers to the human vision being overlaid with information otherwise not readily available to the user. A correct calibration is important on an application level, ensuring that e.g. data labels are presented at correct locations, but also on a system level to enable display techniques such as stereoscopy to function properly [SOURCE]. Thus, vital to AR, calibration methodology is an important research area. While great achievements already have been made, there are some properties in current calibration methods for augmenting vision which do not translate from its traditional use in automated cameras calibration to its use with a human operator. This paper uses a Monte Carlo simulation of a standard direct linear transformation camera calibration to investigate how user introduced head orientation noise affects the parameter estimation during a calibration procedure of an optical see-through head mounted display.

Robot-Arm Dynamic Control by Computer

NASA Technical Reports Server (NTRS)

Bejczy, Antal K.; Tarn, Tzyh J.; Chen, Yilong J.

1987-01-01

Feedforward and feedback schemes linearize responses to control inputs. Method for control of robot arm based on computed nonlinear feedback and state tranformations to linearize system and decouple robot end-effector motions along each of cartesian axes augmented with optimal scheme for correction of errors in workspace. Major new feature of control method is: optimal error-correction loop directly operates on task level and not on joint-servocontrol level.

Randomized controlled clinical study comparing a volume-stable collagen matrix to autogenous connective tissue grafts for soft tissue augmentation at implant sites: linear volumetric soft tissue changes up to 3 months.

PubMed

Zeltner, Marco; Jung, Ronald E; Hämmerle, Christoph H F; Hüsler, Jürg; Thoma, Daniel S

2017-04-01

To test whether or not the use of a volume-stable collagen matrix (VCMX) results in soft tissue volume increase at implant sites non-inferior to an autogenous subepithelial connective tissue graft (SCTG). In 20 patients, soft tissue augmentation at implant sites was performed using VCMX or SCTG. Casts obtained prior to augmentation (BL), at 30 (FU-30) and 90 days (FU-90) were digitized and transferred to stereolithography (STL) files. BL, FU-30 and FU-90 STL files were superimposed and linear volumetric changes evaluated in crestal and buccal regions of interest (ROI). Descriptive analysis was computed for both groups and a test for non-inferiority was performed. The median linear changes from BL to FU-90 in the crestal ROI amounted to 0.175 mm (0.06; 0.51) for VCMX (p = 0.002 over time) and to 0.51 mm (0.23; 0.94) for SCTG (p = 0.129). The differences between the two groups were not significant (p = 0.287). The respective values in the buccal ROI were 0.59 mm (0.26; 1.06) for VCMX (p = 0.002) and 0.94 mm (0.66; 1.13) for SCTG (p = 0.004). The differences between the two groups were not significant (crestal: p = 0.287; buccal: p = 0.534). Non-inferiority could be concluded for VCMX compared to SCTG for both ROI. VCMX and SCTG can be used for soft tissue augmentation at implant sites resulting in an at least short-term increase in volume. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

Design of an optimal preview controller for linear discrete-time descriptor systems with state delay

NASA Astrophysics Data System (ADS)

Cao, Mengjuan; Liao, Fucheng

2015-04-01

In this paper, the linear discrete-time descriptor system with state delay is studied, and a design method for an optimal preview controller is proposed. First, by using the discrete lifting technique, the original system is transformed into a general descriptor system without state delay in form. Then, taking advantage of the first-order forward difference operator, we construct a descriptor augmented error system, including the state vectors of the lifted system, error vectors, and desired target signals. Rigorous mathematical proofs are given for the regularity, stabilisability, causal controllability, and causal observability of the descriptor augmented error system. Based on these, the optimal preview controller with preview feedforward compensation for the original system is obtained by using the standard optimal regulator theory of the descriptor system. The effectiveness of the proposed method is shown by numerical simulation.

The Impact and Implication of Peripheral Vascular Leakage on Ultra-Widefield Fluorescein Angiography in Uveitis.

PubMed

Thomas, Akshay S; Redd, Travis; Campbell, John P; Palejwala, Neal V; Baynham, Justin T; Suhler, Eric B; Rosenbaum, James T; Lin, Phoebe

2017-10-16

To study if peripheral vascular leakage (PVL) on ultra-widefield fluorescein angiography (UWFFA) prognosticates complications of uveitis or necessitates treatment augmentation. Retrospective cohort study of uveitis patients imaged with UWFFA and ≥1 yr of follow-up. We included 73 eyes of 42 patients with uveitis. There was no difference in baseline, intermediate, final visual acuity (p = 0.47-0.95) or rates of cystoid macular edema (CME) (p = 0.37-0.87) in eyes with PVL vs. those without. Eyes with PVL receiving baseline treatment augmentation were more likely to have baseline CME but were not more likely to have impaired visual acuity at final follow-up. PVL was independently associated with treatment augmentation on generalized estimating equation analysis with multivariable linear regression (OR: 4.39, p = 0.015). PVL did not confer an increased risk of impaired VA or CME at ≥1 yr follow-up but was possibly an independent driver of treatment augmentation.

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

NASA Astrophysics Data System (ADS)

Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.

2012-09-01

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

Barnes, Taylor; Kurth, Thorsten; Carrier, Pierre; Wichmann, Nathan; Prendergast, David; Kent, Paul; Deslippe, Jack

Accurate simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT, these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi ``Knights Landing'' architecture, which largely powers NERSC's new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface and computation of the X-ray absorption spectra of transition metal oxides.

Communication: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N{sup 2/3}) storage

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

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-04-14

It is tacitly accepted that, for practical basis sets consisting of N functions, solution of the two-electron Coulomb problem in quantum mechanics requires storage of O(N{sup 4}) integrals in the small N limit. For localized functions, in the large N limit, or for planewaves, due to closure, the storage can be reduced to O(N{sup 2}) integrals. Here, it is shown that the storage can be further reduced to O(N{sup 2/3}) for separable basis functions. A practical algorithm, that uses standard one-dimensional Gaussian-quadrature sums, is demonstrated. The resulting algorithm allows for the simultaneous storage, or fast reconstruction, of any two-electron Coulombmore » integral required for a many-electron calculation on processors with limited memory and disk space. For example, for calculations involving a basis of 9171 planewaves, the memory required to effectively store all Coulomb integrals decreases from 2.8 Gbytes to less than 2.4 Mbytes.« less

Room acoustics analysis using circular arrays: an experimental study based on sound field plane-wave decomposition.

PubMed

Torres, Ana M; Lopez, Jose J; Pueo, Basilio; Cobos, Maximo

2013-04-01

Plane-wave decomposition (PWD) methods using microphone arrays have been shown to be a very useful tool within the applied acoustics community for their multiple applications in room acoustics analysis and synthesis. While many theoretical aspects of PWD have been previously addressed in the literature, the practical advantages of the PWD method to assess the acoustic behavior of real rooms have been barely explored so far. In this paper, the PWD method is employed to analyze the sound field inside a selected set of real rooms having a well-defined purpose. To this end, a circular microphone array is used to capture and process a number of impulse responses at different spatial positions, providing angle-dependent data for both direct and reflected wavefronts. The detection of reflected plane waves is performed by means of image processing techniques applied over the raw array response data and over the PWD data, showing the usefulness of image-processing-based methods for room acoustics analysis.

Virtual plane-wave imaging via Marchenko redatuming

NASA Astrophysics Data System (ADS)

Meles, Giovanni Angelo; Wapenaar, Kees; Thorbecke, Jan

2018-04-01

Marchenko redatuming is a novel scheme used to retrieve up- and down-going Green's functions in an unknown medium. Marchenko equations are based on reciprocity theorems and are derived on the assumption of the existence of functions exhibiting space-time focusing properties once injected in the subsurface. In contrast to interferometry but similarly to standard migration methods, Marchenko redatuming only requires an estimate of the direct wave from the virtual source (or to the virtual receiver), illumination from only one side of the medium, and no physical sources (or receivers) inside the medium. In this contribution we consider a different time-focusing condition within the frame of Marchenko redatuming that leads to the retrieval of virtual plane-wave responses. As a result, it allows multiple-free imaging using only a one-dimensional sampling of the targeted model at a fraction of the computational cost of standard Marchenko schemes. The potential of the new method is demonstrated on 2D synthetic models.

Communication: practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N(2/3)) storage.

PubMed

Pederson, Mark R

2015-04-14

It is tacitly accepted that, for practical basis sets consisting of N functions, solution of the two-electron Coulomb problem in quantum mechanics requires storage of O(N(4)) integrals in the small N limit. For localized functions, in the large N limit, or for planewaves, due to closure, the storage can be reduced to O(N(2)) integrals. Here, it is shown that the storage can be further reduced to O(N(2/3)) for separable basis functions. A practical algorithm, that uses standard one-dimensional Gaussian-quadrature sums, is demonstrated. The resulting algorithm allows for the simultaneous storage, or fast reconstruction, of any two-electron Coulomb integral required for a many-electron calculation on processors with limited memory and disk space. For example, for calculations involving a basis of 9171 planewaves, the memory required to effectively store all Coulomb integrals decreases from 2.8 Gbytes to less than 2.4 Mbytes.

Quantifying Dynamic Deformity After Dual Plane Breast Augmentation.

PubMed

Cheffe, Marcelo Recondo; Valentini, Jorge Diego; Collares, Marcus Vinicius Martins; Piccinini, Pedro Salomão; da Silva, Jefferson Luis Braga

2018-06-01

Dynamic breast deformity (DBD) is characterized by visible distortion and deformity of the breast due to contraction of the pectoralis major muscle after submuscular breast augmentation; fortunately, in most cases, this is not a clinically significant complaint from patients. The purpose of this study is to present a simple method for objectively measuring DBD in patients submitted to dual plane breast augmentation (DPBA). We studied 32 women, between 18 and 50 years old, who underwent primary DPBA with at least 1 year of follow-up. Anthropometric landmarks of the breast were marked, creating linear segments. Standardized photographs were obtained both during no pectoralis contraction (NPC) and during maximum pectoralis muscle contraction (MPC); measurements of the linear segments were taken through ImageJ imaging software, and both groups were compared. We found statistically significant differences in all analyzed segments when comparing measurements of the breasts during NPC and MPC (p < 0.001). Our study proposes a novel, standardized method for measuring DBD after DPBA. This technique is reproducible, allowing for objective quantification of the deformity in any patient, which can be valuable for both patients and surgeons, as it allows for a more thorough discussion on DBD, both pre- and postoperatively, and may help both patients and surgeons to make more informed decisions regarding potential animation deformities after breast augmentation. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266 .

The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

NASA Astrophysics Data System (ADS)

van Setten, M. J.; Giantomassi, M.; Bousquet, E.; Verstraete, M. J.; Hamann, D. R.; Gonze, X.; Rignanese, G.-M.

2018-05-01

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PSEUDODOJO framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PSEUDODOJO is an open source project, building on the ABIPY package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PSEUDODOJO hence provides a set of pseudopotentials and general purpose tools for further testing and development, focusing on highly accurate calculations and their use in the development of ab initio packages. The pseudopotential files are available on the PSEUDODOJO web-interface pseudo-dojo.org under the name NC (ONCVPSP) v0.4 in the psp8, UPF2, and PSML 1.1 formats. The webinterface also provides the inputs, which are compatible with the 3.3.1 and higher versions of ONCVPSP. All tests have been performed with ABINIT 8.4.

Studies of nonlinear femtosecond pulse propagation in bulk materials

NASA Astrophysics Data System (ADS)

Eaton, Hilary Kaye

2000-10-01

Femtosecond pulse lasers are finding widespread application in a variety of fields including medical research, optical switching and communications, plasma formation, high harmonic generation, and wavepacket formation and control. As the number of applications for femtosecond pulses increases, so does the need to fully understand the linear and nonlinear processes involved in propagating these pulses through materials under various conditions. Recent advances in pulse measurement techniques, such as frequency-resolved optical gating (FROG), allow measurement of the full electric field of the pulse and have made detailed investigations of short- pulse propagation effects feasible. In this thesis, I present detailed experimental studies of my work involving nonlinear propagation of femtosecond pulses in bulk media. Studies of plane-wave propagation in fused silica extend the SHG form of FROG from a simple pulse diagnostic to a useful method of interrogating the nonlinear response of a material. Studies of nonlinear propagation are also performed in a regime where temporal pulse splitting occurs. Experimental results are compared with a three- dimensional nonlinear Schrödinger equation. This comparison fuels the development of a more complete model for pulse splitting. Experiments are also performed at peak input powers above those at which pulse splitting is observed. At these higher intensities, a broadband continuum is generated. This work presents a detailed study of continuum behavior and power loss as well as the first near-field spatial- spectral measurements of the generated continuum light. Nonlinear plane-wave propagation of short pulses in liquids is also investigated, and a non-instantaneous nonlinearity with a surprisingly short response time of 10 fs is observed in methanol. Experiments in water confirm that this effect in methanol is indeed real. Possible explanations for the observed effect are discussed and several are experimentally rejected. This thesis applies FROG as a powerful tool for science and not just a useful pulse diagnostic technique. Studies of three-dimensional propagation provide an in-depth understanding of the processes involved in femtosecond pulse splitting. In addition, the experimental investigations of continuum generation and pulse propagation in liquids provide new insights into the possible processes involved and should provide a useful comparison for developing theories.

Linearized Alternating Direction Method of Multipliers for Constrained Nonconvex Regularized Optimization

DTIC Science & Technology

2016-11-22

structure of the graph, we replace the ℓ1- norm by the nonconvex Capped -ℓ1 norm , and obtain the Generalized Capped -ℓ1 regularized logistic regression...X. M. Yuan. Linearized augmented lagrangian and alternating direction methods for nuclear norm minimization. Mathematics of Computation, 82(281):301...better approximations of ℓ0- norm theoretically and computationally beyond ℓ1- norm , for example, the compressive sensing (Xiao et al., 2011). The

End-point controller design for an experimental two-link flexible manipulator using convex optimization

NASA Technical Reports Server (NTRS)

Oakley, Celia M.; Barratt, Craig H.

1990-01-01

Recent results in linear controller design are used to design an end-point controller for an experimental two-link flexible manipulator. A nominal 14-state linear-quadratic-Gaussian (LQG) controller was augmented with a 528-tap finite-impulse-response (FIR) filter designed using convex optimization techniques. The resulting 278-state controller produced improved end-point trajectory tracking and disturbance rejection in simulation and experimentally in real time.

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

Gilmore, K.; Vinson, John; Shirley, E. L.; Prendergast, D.; Pemmaraju, C. D.; Kas, J. J.; Vila, F. D.; Rehr, J. J.

2015-12-01

We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and both resonant and non-resonant inelastic X-ray scattering spectra (N/RIXS). Calculations are based on density functional theory (DFT) electronic structures generated either by ABINIT or QuantumESPRESSO, both plane-wave basis, pseudopotential codes. This electronic structure is improved through the inclusion of a GW self energy. The projector augmented wave technique is used to evaluate transition matrix elements between core-level and band states. Final two-particle scattering states are obtained with the NIST core-level BSE solver (NBSE). We have previously reported this implementation, which we refer to as OCEAN (Obtaining Core Excitations from Ab initio electronic structure and NBSE) (Vinson et al., 2011). Here, we present additional efficiencies that enable us to evaluate spectra for systems ten times larger than previously possible; containing up to a few thousand electrons. These improvements include the implementation of optimal basis functions that reduce the cost of the initial DFT calculations, more complete parallelization of the screening calculation and of the action of the BSE Hamiltonian, and various memory reductions. Scaling is demonstrated on supercells of SrTiO3 and example spectra for the organic light emitting molecule Tris-(8-hydroxyquinoline)aluminum (Alq3) are presented. The ability to perform large-scale spectral calculations is particularly advantageous for investigating dilute or non-periodic systems such as doped materials, amorphous systems, or complex nano-structures.

NMR crystallography of campho[2,3-c]pyrazole (Z' = 6): combining high-resolution 1H-13C solid-state MAS NMR spectroscopy and GIPAW chemical-shift calculations.

PubMed

Webber, Amy L; Emsley, Lyndon; Claramunt, Rosa M; Brown, Steven P

2010-09-30

(1)H-(13)C two-dimensional magic-angle spinning (MAS) solid-state NMR correlation spectra, recorded with the MAS-J-HMQC experiment, are presented for campho[2,3-c]pyrazole. For each (13)C moiety, there are six resonances associated with the six distinct molecules in the asymmetric unit cell (Z' = 6). The one-bond C-H correlations observed in the 2D (1)H-(13)C MAS-J-HMQC spectra allow the experimental determination of the (1)H and (13)C chemical shifts associated with the separate CH, CH(2), and CH(3) groups. (1)H and (13)C chemical shifts calculated by using the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach are presented. Calculations for the whole unit cell (12 × 29 = 348 atoms, with geometry optimization of all atoms) allow the assignment of the experimental (1)H and (13)C chemical shifts to the six distinct molecules. The calculated chemical shifts for the full crystal structure are compared with those for isolated molecules as extracted from the geometry-optimized crystal structure. In this way, the effect of intermolecular interactions on the observed chemical shifts is quantified. In particular, the calculations are sufficiently precise to differentiate the small (<1 ppm) differences between the (1)H chemical shifts of the six resonances associated with each distinct CH or CH(2) moiety.

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE PAGES

Follett, R. K.; Edgell, D. H.; Froula, D. H.; ...

2017-10-20

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

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

Follett, R. K.; Edgell, D. H.; Froula, D. H.

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

Transmission and correlation of a two-photon pulse in a one-dimensional waveguide coupled with quantum emitters

NASA Astrophysics Data System (ADS)

Hu, Qingmei; Zou, Bingsuo; Zhang, Yongyou

2018-03-01

Transmission and correlation properties of a two-photon pulse are studied in a one-dimensional waveguide (1DW) in the presence of three types of quantum emitters: two-level atom (TLA), side optical cavity (SOC), and Jaynes-Cummings model (JCM). Since there are many plane-wave components for a two-photon pulse, a nonlinear waveguide dispersion is used instead of the linearized one. The two-photon transmission spectra become flatter with decreasing the pulse width. With respect to the δ coupling between the 1DW and quantum emitter the transmission dips show a blueshift for the non-δ one and the blueshift first increases and then decreases with increasing the width of the coupling. The TLA and JCM can induce an effective photon-photon interaction that depends on the distance between the two photons, while the SOC cannot. We show that the 1DW coupled with the TLA or JCM is able to evaluate the overlap of the two photons and that the non-δ coupling has potential for controlling the two-photon correlation.

FINITE-DIFFERENCE ELECTROMAGNETIC DEPOSITION/THERMOREGULATORY MODEL: COMPARISON BETWEEN THEORY AND MEASUREMENTS (JOURNAL VERSION)

EPA Science Inventory

The rate of the electromagnetic energy deposition and the resultant thermoregulatory response of a block model of a squirrel monkey exposed to plane-wave fields at 350 MHz were calculated using a finite-difference procedure. Noninvasive temperature measurements in live squirrel m...

Effects of the Sea-Bed on Acoustic Propagation.

DTIC Science & Technology

1983-11-15

from the plane-wave reflection curves presented in Fig. 7, which have been computed from a numerical model developed by Hastrup [8]. Since good...La Spezia, Italy, SACLANT ASW Research Centre, 1983. 8. HASTRUP , O.F. Digital analysis of acoustic reflectivity in the Tyrrhenian abyssal plain. J

A velocity command stepper motor for CSI application

NASA Technical Reports Server (NTRS)

Sulla, Jeffrey L.; Juang, Jer-Nan; Horta, Lucas G.

1991-01-01

The application of linear force actuators for vibration suppression of flexible structures has received much attention in recent years. A linear force actuator consists of a movable mass that is restrained such that its motion is linear. By application of a force to the mass, an equal and opposite reaction force can be applied to a structure. The use of an industrial linear stepper motor as a reaction mass actuator is described. With the linear stepper motor mounted on a simple test beam and the NASA Mini-Mast, output feedback of acceleration or displacement are used to augment the structural damping of the test articles. Significant increases in damping were obtained for both the test beam and the Mini-Mast.

A linear quadratic regulator approach to the stabilization of uncertain linear systems

NASA Technical Reports Server (NTRS)

Shieh, L. S.; Sunkel, J. W.; Wang, Y. J.

1990-01-01

This paper presents a linear quadratic regulator approach to the stabilization of uncertain linear systems. The uncertain systems under consideration are described by state equations with the presence of time-varying unknown-but-bounded uncertainty matrices. The method is based on linear quadratic regulator (LQR) theory and Liapunov stability theory. The robust stabilizing control law for a given uncertain system can be easily constructed from the symmetric positive-definite solution of the associated augmented Riccati equation. The proposed approach can be applied to matched and/or mismatched systems with uncertainty matrices in which only their matrix norms are bounded by some prescribed values and/or their entries are bounded by some prescribed constraint sets. Several numerical examples are presented to illustrate the results.

Entrainment and thrust augmentation in pulsatile ejector flows

NASA Technical Reports Server (NTRS)

Sarohia, V.; Bernal, L.; Bui, T.

1981-01-01

This study comprised direct thrust measurements, flow visualization by use of a spark shadowgraph technique, and mean and fluctuating velocity measurements with a pitot tube and linearized constant temperature hot-wire anemometry respectively. A gain in thrust of as much as 10 to 15% was observed for the pulsatile ejector flow as compared to the steady flow configuration. From the velocity profile measurements, it is concluded that this enhanced augmentation for pulsatile flow as compared to a nonpulsatile one was accomplished by a corresponding increased entrainment by the primary jet flow. It is also concluded that the augmentation and total entrainment by a constant area ejector critically depends upon the inlet geometry of the ejector. Experiments were performed to evaluate the influence of primary jet to ejector area ratio, ejector length, and presence of a diffuser on pulsatile ejector performance.

Patch-augmented rotator cuff repair: influence of the patch fixation technique on primary biomechanical stability.

PubMed

Jung, Christian; Spreiter, Gregor; Audigé, Laurent; Ferguson, Stephen J; Flury, Matthias

2016-05-01

There is an ongoing debate about the potential of patch augmentation to improve biomechanical stability and healing associated with rotator cuff repair. The biomechanical properties of three different patch-augmented rotator cuff repair techniques were assessed in vitro and compared with a standard repair. Dermal collagen patch augmentation may increase the primary stability and strength of the repaired tendon in vitro, depending on the technique used for patch application. Forty cadaveric sheep shoulders with dissected infraspinatus tendons were randomized into four groups (n = 10/group) for tendon repair using a knotless double-row suture anchor technique. A xenologous dermal extracellular matrix patch was used for augmentation in the three test groups using an "integrated", "cover", or "hybrid" technique. Tendons were preconditioned, cyclically loaded from 10 to 30 N at 1 Hz, and then loaded monotonically to failure. Biomechanical properties and the mode of failure were evaluated. Patch augmentation significantly increased the maximum load at failure by 61 % in the "cover" technique test group (225.8 N) and 51 % in the "hybrid" technique test group (211.4 N) compared with the non-augmented control group (140.2 N) (P ≤ 0.015). For the test group with "integrated" patch augmentation, the load at failure was 28 % lower (101.6 N) compared with the control group (P = 0.043). There was no significant difference in initial and linear stiffness among the four experimental groups. The most common mode of failure was tendon pullout. No anchor dislocation, patch disruption or knot breakage was observed. Additional patch augmentation with a collagen patch influences the biomechanical properties of a rotator cuff repair in a cadaveric sheep model. Primary repair stability can be significantly improved depending on the augmentation technique.

A sequential linear optimization approach for controller design

NASA Technical Reports Server (NTRS)

Horta, L. G.; Juang, J.-N.; Junkins, J. L.

1985-01-01

A linear optimization approach with a simple real arithmetic algorithm is presented for reliable controller design and vibration suppression of flexible structures. Using first order sensitivity of the system eigenvalues with respect to the design parameters in conjunction with a continuation procedure, the method converts a nonlinear optimization problem into a maximization problem with linear inequality constraints. The method of linear programming is then applied to solve the converted linear optimization problem. The general efficiency of the linear programming approach allows the method to handle structural optimization problems with a large number of inequality constraints on the design vector. The method is demonstrated using a truss beam finite element model for the optimal sizing and placement of active/passive-structural members for damping augmentation. Results using both the sequential linear optimization approach and nonlinear optimization are presented and compared. The insensitivity to initial conditions of the linear optimization approach is also demonstrated.

Fixed order dynamic compensation for multivariable linear systems

NASA Technical Reports Server (NTRS)

Kramer, F. S.; Calise, A. J.

1986-01-01

This paper considers the design of fixed order dynamic compensators for multivariable time invariant linear systems, minimizing a linear quadratic performance cost functional. Attention is given to robustness issues in terms of multivariable frequency domain specifications. An output feedback formulation is adopted by suitably augmenting the system description to include the compensator states. Either a controller or observer canonical form is imposed on the compensator description to reduce the number of free parameters to its minimal number. The internal structure of the compensator is prespecified by assigning a set of ascending feedback invariant indices, thus forming a Brunovsky structure for the nominal compensator.

Normative Data for Interpreting the BREAST-Q: Augmentation

PubMed Central

Mundy, Lily R.; Homa, Karen; Klassen, Anne F.; Pusic, Andrea L.; Kerrigan, Carolyn L.

2016-01-01

Background The BREAST-Q is a rigorously developed, well-validated, patient-reported outcome (PRO) instrument with a module designed for evaluating breast augmentation outcomes. However, there are no published normative BREAST-Q scores, limiting interpretation. Methods Normative data were generated for the BREAST-Q Augmentation Module via the Army of Women (AOW), an online community of women (with and without breast cancer) engaged in breast-cancer related research. Members were recruited via email, with women 18 years or older without a history of breast cancer or breast surgery invited to participate. Descriptive statistics and a linear multivariate regression were performed. A separate analysis compared normative scores to findings from previously published BREAST-Q augmentation studies. Results The preoperative BREAST-Q Augmentation Module was completed by 1,211 women. Mean age was 54 ±24 years, mean body mass index (BMI) was 27 ±6, and 39% (n=467) had a bra cup size ≥D. Mean scores were Satisfaction with Breasts (54 ±19), Psychosocial Well-being (66 ±20), Sexual Well-being (49 ±20), and Physical Well-being (86 ±15). Women with a BMI of 30 or greater and bra cup size D or greater had lower scores. In comparison to AOW scores, published BREAST-Q augmentation scores were lower before and higher after surgery for all scales except Physical Well-being. Conclusions The AOW normative data represent breast-related satisfaction and well-being in woman not actively seeking breast augmentation. This data may be used as normative comparison values for those seeking and undergoing surgery as we did, demonstrating the value of breast augmentation in this patient population. PMID:28350657

Augmentation of linear facial anthropometrics through modern morphometrics: a facial convexity example.

PubMed

Wei, R; Claes, P; Walters, M; Wholley, C; Clement, J G

2011-06-01

The facial region has traditionally been quantified using linear anthropometrics. These are well established in dentistry, but require expertise to be used effectively. The aim of this study was to augment the utility of linear anthropometrics by applying them in conjunction with modern 3-D morphometrics. Facial images of 75 males and 94 females aged 18-25 years with self-reported Caucasian ancestry were used. An anthropometric mask was applied to establish corresponding quasi-landmarks on the images in the dataset. A statistical face-space, encoding shape covariation, was established. The facial median plane was extracted facilitating both manual and automated indication of commonly used midline landmarks. From both indications, facial convexity angles were calculated and compared. The angles were related to the face-space using a regression based pathway enabling the visualization of facial form associated with convexity variation. Good agreement between the manual and automated angles was found (Pearson correlation: 0.9478-0.9474, Dahlberg root mean squared error: 1.15°-1.24°). The population mean angle was 166.59°-166.29° (SD 5.09°-5.2°) for males-females. The angle-pathway provided valuable feedback. Linear facial anthropometrics can be extended when used in combination with a face-space derived from 3-D scans and the exploration of property pathways inferred in a statistically verifiable way. © 2011 Australian Dental Association.

Feature Augmentation via Nonparametrics and Selection (FANS) in High-Dimensional Classification.

PubMed

Fan, Jianqing; Feng, Yang; Jiang, Jiancheng; Tong, Xin

We propose a high dimensional classification method that involves nonparametric feature augmentation. Knowing that marginal density ratios are the most powerful univariate classifiers, we use the ratio estimates to transform the original feature measurements. Subsequently, penalized logistic regression is invoked, taking as input the newly transformed or augmented features. This procedure trains models equipped with local complexity and global simplicity, thereby avoiding the curse of dimensionality while creating a flexible nonlinear decision boundary. The resulting method is called Feature Augmentation via Nonparametrics and Selection (FANS). We motivate FANS by generalizing the Naive Bayes model, writing the log ratio of joint densities as a linear combination of those of marginal densities. It is related to generalized additive models, but has better interpretability and computability. Risk bounds are developed for FANS. In numerical analysis, FANS is compared with competing methods, so as to provide a guideline on its best application domain. Real data analysis demonstrates that FANS performs very competitively on benchmark email spam and gene expression data sets. Moreover, FANS is implemented by an extremely fast algorithm through parallel computing.

Feature Augmentation via Nonparametrics and Selection (FANS) in High-Dimensional Classification

PubMed Central

Feng, Yang; Jiang, Jiancheng; Tong, Xin

2015-01-01

We propose a high dimensional classification method that involves nonparametric feature augmentation. Knowing that marginal density ratios are the most powerful univariate classifiers, we use the ratio estimates to transform the original feature measurements. Subsequently, penalized logistic regression is invoked, taking as input the newly transformed or augmented features. This procedure trains models equipped with local complexity and global simplicity, thereby avoiding the curse of dimensionality while creating a flexible nonlinear decision boundary. The resulting method is called Feature Augmentation via Nonparametrics and Selection (FANS). We motivate FANS by generalizing the Naive Bayes model, writing the log ratio of joint densities as a linear combination of those of marginal densities. It is related to generalized additive models, but has better interpretability and computability. Risk bounds are developed for FANS. In numerical analysis, FANS is compared with competing methods, so as to provide a guideline on its best application domain. Real data analysis demonstrates that FANS performs very competitively on benchmark email spam and gene expression data sets. Moreover, FANS is implemented by an extremely fast algorithm through parallel computing. PMID:27185970

Vertical augmentation of the posterior atrophic mandible by interpositional grafts in a split-mouth design: a human tomography evaluation pilot study.

PubMed

Domingues, Eduardo Pinheiro; Ribeiro, Rafael Fernandes; Horta, Martinho Campolina Rebello; Manzi, Flávio Ricardo; Côsso, Maurício Greco; Zenóbio, Elton Gonçalves

2017-10-01

Using computed tomography, to compare vertical and volumetric bone augmentation after interposition grafting with bovine bone mineral matrix (GEISTLICH BIO-OSS ® ) or hydroxyapatite/tricalcium phosphate (STRAUMANN ® BONECERAMIC) for atrophic posterior mandible reconstruction through segmental osteotomy. Seven patients received interposition grafts in the posterior mandible for implant rehabilitation. The computed tomography cone beam images were analysed with OsiriX Imaging Software 6.5 (Pixmeo Geneva, Switzerland) in the pre-surgical period (T0), at 15 days post-surgery (T1) and at 180 days post-surgery (T2). The tomographic analysis was performed by a single trained and calibrated radiologist. Descriptive statistics and nonparametric methods were used to analyse the data. There was a significant difference in vertical and volume augmentation with both biomaterials using the technique (P < 0.05). There were no significant differences (P > 0.05) in volume change of the graft, bone volume augmentation, or augmentation of the maximum linear vertical distance between the two analysed biomaterials. The GEISTLICH BIO-OSS ® and STRAUMANN ® BONECERAMIC interposition grafts exhibited similar and sufficient dimensional stability and volume gain for short implants in the atrophic posterior mandible. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Actuation Using Piezoelectric Materials: Application in Augmenters, Energy Harvesters, and Motors

NASA Technical Reports Server (NTRS)

Hasenoehrl, Jennifer

2012-01-01

Piezoelectric actuators are used in many manipulation, movement, and mobility applications as well as transducers and sensors. When used at the resonance frequencies of the piezoelectric stack, the actuator performs at its maximum actuation capability. In this Space Grant internship, three applications of piezoelectric actuators were investigated including hammering augmenters of rotary drills, energy harvesters, and piezo-motors. The augmenter shows improved drill performance over rotation only. The energy harvesters rely on moving fluid to convert mechanical energy into electrical power. Specific designs allow the harvesters more freedom to move, which creates more power. The motor uses the linear movement of the actuator with a horn applied to the side of a rotor to create rotational motion. Friction inhibits this motion and is to be minimized for best performance. Tests and measurements were made during this internship to determine the requirements for optimal performance of the studied mechanisms and devices.

Beampattern control of a microphone array to minimize secondary source contamination.

PubMed

Jordan, Peter; Fitzpatrick, John A; Meskell, Craig

2003-10-01

A null-steering technique is adapted and applied to a linear delay-and-sum beamformer in order to measure the noise generated by one of the propellers of a 1/8 scale twin propeller aircraft model. The technique involves shading the linear array using a set of weights, which are calculated according to the locations onto which the nulls need to be steered (in this case onto the second propeller). The technique is based on an established microwave antenna theory, and uses a plane-wave, or far field formulation in order to represent the response of the array by an nth-order polynomial, where n is the number of array elements. The roots of this polynomial correspond to the minima of the array response, and so by an appropriate choice of roots, a polynomial can be generated, the coefficients of which are the weights needed to achieve the prespecified set of null positions. It is shown that, for the technique to work with actual data, the cross-spectral matrix must be conditioned before array shading is implemented. This ensures that the shading function is not distorted by the intrinsic element weighting which can occur as a result of the directional nature of aeroacoustic systems. A difference of 6 dB between measurements before and after null steering shows the technique to have been effective in eliminating the contribution from one of the propellers, thus providing a quantitative measure of the acoustic energy from the other.

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

Watanabe, N.; Takahashi, M.

We report a collision dynamics study on ionization-excitation processes of He and H{sub 2} by means of (e, 2e) electron momentum spectroscopy. The two-step mechanism, one of the second-order terms of the plane-wave Born series model, has been found to play a particular role in the processes at an incident electron energy of 1.2 keV.

Treatment of Ion-Atom Collisions Using a Partial-Wave Expansion of the Projectile Wavefunction

ERIC Educational Resources Information Center

Wong, T. G.; Foster, M.; Colgan, J.; Madison, D. H.

2009-01-01

We present calculations of ion-atom collisions using a partial-wave expansion of the projectile wavefunction. Most calculations of ion-atom collisions have typically used classical or plane-wave approximations for the projectile wavefunction, since partial-wave expansions are expected to require prohibitively large numbers of terms to converge…

A New Energy Ordering and the Dipole Moment of Gas Phase Glycine via Plane-Wave Density Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Min, Byeong June

2018-03-01

The abundance of glycine (Gly), the simplest amino acid, in meteorites leads us to the next question about its extraterrestrial origin. However, astronomers have not yet found glycine signature in interstellar medium. Laboratory microwave spectroscopy experiments report the most stable Gly conformer has a dipole moment of 4.5 - 5.45 Debye. Theoretical calculations, so far performed only with Gaussian basis functions, has predicted a dipole moment of about 1 Debye. This discrepancy has baffled astronomers. We study the energetics of glycine and its isomers and conformers via plane-wave density functional theory calculations. The geometric structures of the isomers and their conformers are identified, along with their relative stability and their dipole moment. In the case of glycine, we obtain the most stable conformer with a dipole moment of 5.76 Debye, close to the microwave spectroscopy experiments. If the plane wave energy cutoff is reduced to a lower value ( 400 eV) on purpose, the energy ordering reverses to the case with Gaussian basis calculations.

Angular coherence in ultrasound imaging: Theory and applications

PubMed Central

Li, You Leo; Dahl, Jeremy J.

2017-01-01

The popularity of plane-wave transmits at multiple transmit angles for synthetic transmit aperture (or coherent compounding) has spawned a number of adaptations and new developments of ultrasonic imaging. However, the coherence properties of backscattered signals with plane-wave transmits at different angles are unknown and may impact a subset of these techniques. To provide a framework for the analysis of the coherence properties of such signals, this article introduces the angular coherence theory in medical ultrasound imaging. The theory indicates that the correlation function of such signals forms a Fourier transform pair with autocorrelation function of the receive aperture function. This conclusion can be considered as an extended form of the van Cittert Zernike theorem. The theory is validated with simulation and experimental results obtained on speckle targets. On the basis of the angular coherence of the backscattered wave, a new short-lag angular coherence beamformer is proposed and compared with an existing spatial-coherence-based beamformer. An application of the theory in phase shift estimation and speed of sound estimation is also presented. PMID:28372139

Electron transport in graphene/graphene side-contact junction by plane-wave multiple-scattering method

DOE PAGES

Li, Xiang-Guo; Chu, Iek-Heng; Zhang, X. -G.; ...

2015-05-28

Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a “side-contact” geometry which causes the current to flow perpendicular to the sheets within the device. Such geometry presents a challenge to first-principles transport methods. We solve this problem by implementing a plane-wave-based multiple-scattering theory for electron transport. In this study, this implementation improves the computational efficiency over the existing plane-wave transport code, scales better for parallelization over large number of nodes, and does not require the current direction to be along a lattice axis. As a first application, wemore » calculate the tunneling current through a side-contact graphene junction formed by two separate graphene sheets with the edges overlapping each other. We find that transport properties of this junction depend strongly on the AA or AB stacking within the overlapping region as well as the vacuum gap between two graphene sheets. Finally, such transport behaviors are explained in terms of carbon orbital orientation, hybridization, and delocalization as the geometry is varied.« less

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects.

PubMed

Janesko, Benjamin G; Scuseria, Gustavo E

2006-09-28

We present a model for electromagnetic enhancements in surface enhanced Raman optical activity (SEROA) spectroscopy. The model extends previous treatments of SEROA to substrates, such as metal nanoparticles in solution, that are orientationally averaged with respect to the laboratory frame. Our theoretical treatment combines analytical expressions for unenhanced Raman optical activity with molecular polarizability tensors that are dressed by the substrate's electromagnetic enhancements. We evaluate enhancements from model substrates to determine preliminary scaling laws and selection rules for SEROA. We find that dipolar substrates enhance Raman optical activity (ROA) scattering less than Raman scattering. Evanescent gradient contributions to orientationally averaged ROA scale to first or higher orders in the gradient of the incident plane-wave field. These evanescent gradient contributions may be large for substrates with quadrupolar responses to the plane-wave field gradient. Some substrates may also show a ROA contribution that depends only on the molecular electric dipole-electric dipole polarizability. These conclusions are illustrated via numerical calculations of surface enhanced Raman and ROA spectra from (R)-(-)-bromochlorofluoromethane on various model substrates.

Non-fragile multivariable PID controller design via system augmentation

NASA Astrophysics Data System (ADS)

Liu, Jinrong; Lam, James; Shen, Mouquan; Shu, Zhan

2017-07-01

In this paper, the issue of designing non-fragile H∞ multivariable proportional-integral-derivative (PID) controllers with derivative filters is investigated. In order to obtain the controller gains, the original system is associated with an extended system such that the PID controller design can be formulated as a static output-feedback control problem. By taking the system augmentation approach, the conditions with slack matrices for solving the non-fragile H∞ multivariable PID controller gains are established. Based on the results, linear matrix inequality -based iterative algorithms are provided to compute the controller gains. Simulations are conducted to verify the effectiveness of the proposed approaches.

The study of electromagnetic wave propagation in photonic crystals via planewave based transfer (scattering) matrix method with active gain material applications

NASA Astrophysics Data System (ADS)

Li, Ming

In this dissertation, a set of numerical simulation tools are developed under previous work to efficiently and accurately study one-dimensional (1D), two-dimensional (2D), 2D slab and three-dimensional (3D) photonic crystal structures and their defects effects by means of spectrum (transmission, reflection, absorption), band structure (dispersion relation), and electric and/or magnetic fields distribution (mode profiles). Further more, the lasing property and spontaneous emission behaviors are studied when active gain materials are presented in the photonic crystal structures. First, the planewave based transfer (scattering) matrix method (TMM) is described in every detail along with a brief review of photonic crystal history (Chapter 1 and 2). As a frequency domain method, TMM has the following major advantages over other numerical methods: (1) the planewave basis makes Maxwell's Equations a linear algebra problem and there are mature numerical package to solve linear algebra problem such as Lapack and Scalapack (for parallel computation). (2) Transfer (scattering) matrix method make 3D problem into 2D slices and link all slices together via the scattering matrix (S matrix) which reduces computation time and memory usage dramatically and makes 3D real photonic crystal devices design possible; and this also makes the simulated domain no length limitation along the propagation direction (ideal for waveguide simulation). (3) It is a frequency domain method and calculation results are all for steady state, without the influences of finite time span convolution effects and/or transient effects. (4) TMM can treat dispersive material (such as metal at visible light) naturally without introducing any additional computation; and meanwhile TMM can also deal with anisotropic material and magnetic material (such as perfectly matched layer) naturally from its algorithms. (5) Extension of TMM to deal with active gain material can be done through an iteration procedure with gain material expressed by electric field dependent dielectric constant. Next, the concepts of spectrum interpolation (Chapter 3), higher-order incident (Chapter 4) and perfectly matched layer (Chapter 5) are introduced and applied to TMM, with detailed simulation for 1D, 2D, and 3D photonic crystal examples. Curvilinear coordinate transform is applied to the Maxwell's Equations to study waveguide bend (Chapter 6). By finding the phase difference along propagation direction at various XY plane locations, the behaviors of electromagnetic wave propagation (such as light bending, focusing etc) can be studied (Chapter 7), which can be applied to diffractive optics for new devices design. Numerical simulation tools for lasing devices are usually based on rate equations which are not accurate above the threshold and for small scale lasing cavities (such as nano-scale cavities). Recently, we extend the TMM package function to include the capacity of dealing active gain materials. Both lasing (above threshold) and spontaneous emission (below threshold) can be studied in the frame work of our Gain-TMM algorithm. Chapter 8 will illustrate the algorithm in detail and show the simulation results for 3D photonic crystal lasing devices. Then, microwave experiments (mainly resonant cavity embedded at layer-by-layer woodpile structures) are performed at Chapter 9 as an efficient practical way to study photonic crystal devices. The size of photonic crystal under microwave region is at the order of centimeter which makes the fabrication easier to realize. At the same time due to the scaling property, the result of microwave experiments can be applied directly to optical or infrared frequency regions. The systematic TMM simulations for various resonant cavities are performed and consistent results are obtained when compared with microwave experiments. Besides scaling the experimental results to much smaller wavelength, designing potential photonic crystal devices for application at microwave is also an interesting and important topic. Finally, we describe the future development of TMM algorithm such as using localized functions as basis to more efficiently simulate disorder problems (Chapter 10). Future applications of photonic crystal concepts are also discussed at Chapter 10. Along with this dissertation, TMM Photonic Crystal Package User Manual and Gain TMM Photonic Crystal Package User Manual written by me, Dr. Jiangrong Cao (Canon USA) and Dr. Xinhua Hu (Ames Lab) focus more on the programming detail, software user interface, trouble shooting, and step-by-step instructions. This dissertation and the two user manuals are essential documents for TMM software package beginners and advanced users. Future software developments, new version releases and FAQs can be tracked through my web page: http://www.public.iastate.edu/~mli/ In summary, this dissertation has extended the planewave based transfer (scattering) matrix method in many aspects which make the TMM and Gain-TMM software package a powerful simulation tool in photonic crystal study. Comparisons of TMM and GTMM results with other published numerical results and experimental results indicate that TMM and GTMM is accurate and highly efficient in photonic crystal device simulation and design. (Abstract shortened by UMI.)

40 MHz high-frequency ultrafast ultrasound imaging.

PubMed

Huang, Chih-Chung; Chen, Pei-Yu; Peng, Po-Hsun; Lee, Po-Yang

2017-06-01

Ultrafast high-frame-rate ultrasound imaging based on coherent-plane-wave compounding has been developed for many biomedical applications. Most coherent-plane-wave compounding systems typically operate at 3-15 MHz, and the image resolution for this frequency range is not sufficient for visualizing microstructure tissues. Therefore, the purpose of this study was to implement a high-frequency ultrafast ultrasound imaging operating at 40 MHz. The plane-wave compounding imaging and conventional multifocus B-mode imaging were performed using the Field II toolbox of MATLAB in simulation study. In experiments, plane-wave compounding images were obtained from a 256 channel ultrasound research platform with a 40 MHz array transducer. All images were produced by point-spread functions and cyst phantoms. The in vivo experiment was performed from zebrafish. Since high-frequency ultrasound exhibits a lower penetration, chirp excitation was applied to increase the imaging depth in simulation. The simulation results showed that a lateral resolution of up to 66.93 μm and a contrast of up to 56.41 dB were achieved when using 75-angles plane waves in compounding imaging. The experimental results showed that a lateral resolution of up to 74.83 μm and a contrast of up to 44.62 dB were achieved when using 75-angles plane waves in compounding imaging. The dead zone and compounding noise are about 1.2 mm and 2.0 mm in depth for experimental compounding imaging, respectively. The structure of zebrafish heart was observed clearly using plane-wave compounding imaging. The use of fewer than 23 angles for compounding allowed a frame rate higher than 1000 frames per second. However, the compounding imaging exhibits a similar lateral resolution of about 72 μm as the angle of plane wave is higher than 10 angles. This study shows the highest operational frequency for ultrafast high-frame-rate ultrasound imaging. © 2017 American Association of Physicists in Medicine.

Comorbid symptomatology moderates response to risperidone, stimulant, and parent training in children with severe aggression, disruptive behavior disorder, and attention-deficit/hyperactivity disorder.

PubMed

Farmer, Cristan A; Brown, Nicole V; Gadow, Kenneth D; Arnold, L Eugene; Kolko, David G; Findling, Robert L; Molina, Brooke S G; Buchan-Page, Kristin A; Rice, Robert R; Bangalore, Srihari S; Bukstein, Oscar; Rundberg-Rivera, E Victoria; McNamara, Nora; Aman, Michael G

2015-04-01

In this study, we evaluated parent and child characteristics as predictors and moderators of response in the four-site Treatment of Severe Childhood Aggression (TOSCA) study. A total of 168 children with severe aggression, disruptive behavior disorder, and attention-deficit/hyperactivity disorder (ADHD) were enrolled in a 9-week trial of basic treatment (n=84, stimulant+parent training+placebo) versus augmented treatment (n=84, stimulant+parent training+risperidone). In the initial report, augmented treatment surpassed basic treatment in reducing the primary outcome of disruptive behavior (D-Total) scores. In the current study, we evaluated parent (income, education, family functioning, employment) and child variables (intelligence quotient [IQ], aggression type, comorbid symptomatology) as predictors or moderators, using linear mixed models and the MacArthur guidelines. Higher scores on ADHD symptom severity and callous/unemotional traits predicted better outcome on D-Total regardless of treatment assignment. Two moderators of D-Total were found: Higher anger/irritability symptoms and lower mania scores were associated with faster response, although not better overall effect at endpoint, in the augmented but not the basic group. Several variables moderated response on secondary outcomes (ADHD severity and prosocial behavior), and were characterized by faster response, although not better outcome, in the augmented but not in the basic group. Maternal education moderated outcome on the measure of positive social behavior; children of mothers with less education benefited more from augmented treatment relative to basic than those with more education. Although these findings require validation, they tentatively suggest that augmented treatment works equally well across the entire sample. Nevertheless, certain child characteristics may be useful indicators for the speed of response to augmented treatment.

Nonexpansiveness of a linearized augmented Lagrangian operator for hierarchical convex optimization

NASA Astrophysics Data System (ADS)

Yamagishi, Masao; Yamada, Isao

2017-04-01

Hierarchical convex optimization concerns two-stage optimization problems: the first stage problem is a convex optimization; the second stage problem is the minimization of a convex function over the solution set of the first stage problem. For the hierarchical convex optimization, the hybrid steepest descent method (HSDM) can be applied, where the solution set of the first stage problem must be expressed as the fixed point set of a certain nonexpansive operator. In this paper, we propose a nonexpansive operator that yields a computationally efficient update when it is plugged into the HSDM. The proposed operator is inspired by the update of the linearized augmented Lagrangian method. It is applicable to characterize the solution set of recent sophisticated convex optimization problems found in the context of inverse problems, where the sum of multiple proximable convex functions involving linear operators must be minimized to incorporate preferable properties into the minimizers. For such a problem formulation, there has not yet been reported any nonexpansive operator that yields an update free from the inversions of linear operators in cases where it is utilized in the HSDM. Unlike previously known nonexpansive operators, the proposed operator yields an inversion-free update in such cases. As an application of the proposed operator plugged into the HSDM, we also present, in the context of the so-called superiorization, an algorithmic solution to a convex optimization problem over the generalized convex feasible set where the intersection of the hard constraints is not necessarily simple.

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

Yeung, Yu-Hong; Pothen, Alex; Halappanavar, Mahantesh

We present an augmented matrix approach to update the solution to a linear system of equations when the coefficient matrix is modified by a few elements within a principal submatrix. This problem arises in the dynamic security analysis of a power grid, where operators need to performmore » $N-x$ contingency analysis, i.e., determine the state of the system when up to $x$ links from $N$ fail. Our algorithms augment the coefficient matrix to account for the changes in it, and then compute the solution to the augmented system without refactoring the modified matrix. We provide two algorithms, a direct method, and a hybrid direct-iterative method for solving the augmented system. We also exploit the sparsity of the matrices and vectors to accelerate the overall computation. Our algorithms are compared on three power grids with PARDISO, a parallel direct solver, and CHOLMOD, a direct solver with the ability to modify the Cholesky factors of the coefficient matrix. We show that our augmented algorithms outperform PARDISO (by two orders of magnitude), and CHOLMOD (by a factor of up to 5). Further, our algorithms scale better than CHOLMOD as the number of elements updated increases. The solutions are computed with high accuracy. Our algorithms are capable of computing $N-x$ contingency analysis on a $778K$ bus grid, updating a solution with $x=20$ elements in $$1.6 \\times 10^{-2}$$ seconds on an Intel Xeon processor.« less

Public Interest in Breast Augmentation: Analysis and Implications of Google Trends Data.

PubMed

Wilson, Stelios C; Daar, David A; Sinno, Sammy; Levine, Steven M

2018-06-01

Breast augmentation is the most common aesthetic surgery performed in the United States (US) annually. Analysis of Google Trends (GT) data may give plastic surgeons useful information regarding worldwide, national, and regional interest for breast augmentation and other commonly performed aesthetic surgeries. Data were collected using GT for breast augmentation and associated search terms from January 2004 to May 2017. Case volume was obtained from the American Society of Plastic Surgeons (ASPS) annual reports for the calendar year 2005-2016. Trend analysis showed that total search term volume for breast augmentation and breast implants gradually decreased worldwide and in the US over the study period while the search term boob job slowly increased. Univariate linear regression demonstrated a statistically significant positive correlation between average annual Google search volume of "breast augmentation" and the annual volume of breast augmentations performed in the US according to ASPS data (R 2  = 0.44, p = 0.018). There was no significant correlation between national volume of breast augmentations performed and search volume using the terms "breast implants" or "boob job" over time (p = 0.84 and p = 0.07, respectively). In addition, there appears to be country specific variation in interest based on time of year and peaks in interest following specific policies. To our knowledge, this is the first and only analysis of GT data in the plastic surgery literature to date. To that end, this study highlights this large and potentially powerful data set for plastic surgeons both in the US and around the world. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266 .

Ligament augmentation for prevention of proximal junctional kyphosis and proximal junctional failure in adult spinal deformity.

PubMed

Safaee, Michael M; Deviren, Vedat; Dalle Ore, Cecilia; Scheer, Justin K; Lau, Darryl; Osorio, Joseph A; Nicholls, Fred; Ames, Christopher P

2018-05-01

OBJECTIVE Proximal junctional kyphosis (PJK) is a well-recognized, yet incompletely defined, complication of adult spinal deformity surgery. There is no standardized definition for PJK, but most studies describe PJK as an increase in the proximal junctional angle (PJA) of greater than 10°-20°. Ligament augmentation is a novel strategy for PJK reduction that provides strength to the upper instrumented vertebra (UIV) and adjacent segments while also reducing junctional stress at those levels. METHODS In this study, ligament augmentation was used in a consecutive series of adult spinal deformity patients at a single institution. Patient demographics, including age; sex; indication for surgery; revision surgery; surgical approach; and use of 3-column osteotomies, vertebroplasty, or hook fixation at the UIV, were collected. The PJA was measured preoperatively and at last follow-up using 36-inch radiographs. Data on change in PJA and need for revision surgery were collected. Univariate and multivariate analyses were performed to identify factors associated with change in PJA and proximal junctional failure (PJF), defined as PJK requiring surgical correction. RESULTS A total of 200 consecutive patients were included: 100 patients before implementation of ligament augmentation and 100 patients after implementation of this technique. The mean age of the ligament augmentation cohort was 66 years, and 67% of patients were women. Over half of these cases (51%) were revision surgeries, with 38% involving a combined anterior or lateral and posterior approach. The mean change in PJA was 6° in the ligament augmentation group compared with 14° in the control group (p < 0.001). Eighty-four patients had a change in PJA of less than 10°. In a multivariate linear regression model, age (p = 0.016), use of hook fixation at the UIV (p = 0.045), and use of ligament augmentation (p < 0.001) were associated with a change in PJA. In a separate model, only ligament augmentation (OR 0.193, p = 0.012) showed a significant association with PJF. CONCLUSIONS Ligament augmentation represents a novel technique for the prevention of PJK and PJF. Compared with a well-matched historical cohort, ligament augmentation is associated with a significant decrease in PJK and PJF. These data support the implementation of ligament augmentation in surgery for adult spinal deformity, particularly in patients with a high risk of developing PJK and PJF.

Application of ab initio many-body perturbation theory with Gaussian basis sets to the singlet and triplet excitations of organic molecules

NASA Astrophysics Data System (ADS)

Hamed, Samia; Rangel, Tonatiuh; Bruneval, Fabien; Neaton, Jeffrey B.

Quantitative understanding of charged and neutral excitations of organic molecules is critical in diverse areas of study that include astrophysics and the development of energy technologies that are clean and efficient. The recent use of local basis sets with ab initio many-body perturbation theory in the GW approximation and the Bethe-Saltpeter equation approach (BSE), methods traditionally applied to periodic condensed phases with a plane-wave basis, has opened the door to detailed study of such excitations for molecules, as well as accurate numerical benchmarks. Here, through a series of systematic benchmarks with a Gaussian basis, we report on the extent to which the predictive power and utility of this approach depend critically on interdependent underlying approximations and choices for molecules, including the mean-field starting point (eg optimally-tuned range separated hybrids, pure DFT functionals, and untuned hybrids), the GW scheme, and the Tamm Dancoff approximation. We demonstrate the effects of these choices in the context of Thiels' set while drawing analogies to linear-response time-dependent DFT and making comparisons to best theoretical estimates from higher-order wavefunction-based theories.

Source and listener directivity for interactive wave-based sound propagation.

PubMed

Mehra, Ravish; Antani, Lakulish; Kim, Sujeong; Manocha, Dinesh

2014-04-01

We present an approach to model dynamic, data-driven source and listener directivity for interactive wave-based sound propagation in virtual environments and computer games. Our directional source representation is expressed as a linear combination of elementary spherical harmonic (SH) sources. In the preprocessing stage, we precompute and encode the propagated sound fields due to each SH source. At runtime, we perform the SH decomposition of the varying source directivity interactively and compute the total sound field at the listener position as a weighted sum of precomputed SH sound fields. We propose a novel plane-wave decomposition approach based on higher-order derivatives of the sound field that enables dynamic HRTF-based listener directivity at runtime. We provide a generic framework to incorporate our source and listener directivity in any offline or online frequency-domain wave-based sound propagation algorithm. We have integrated our sound propagation system in Valve's Source game engine and use it to demonstrate realistic acoustic effects such as sound amplification, diffraction low-passing, scattering, localization, externalization, and spatial sound, generated by wave-based propagation of directional sources and listener in complex scenarios. We also present results from our preliminary user study.

Validation of microwave radiometry for measuring the internal temperature profile of human tissue

NASA Astrophysics Data System (ADS)

Levick, A.; Land, D.; Hand, J.

2011-06-01

A phantom target with a known linear temperature gradient has been developed for validating microwave radiometry for measuring internal temperature profiles within human tissue. The purpose of the phantom target is to simulate the temperature gradient found within the surface layers of a baby's brain during hypothermal neuroprotection therapy, in which the outer surface of the phantom represents the skin surface and the inner surface the brain core. The target comprises a volume of phantom tissue material with similar dielectric properties to high water-content human tissue, contained between two copper plates at known temperatures. The antenna of a microwave radiometer is in contact with one surface of the phantom material. We have measured the microwave temperature of the phantom with microwave radiometry in a frequency band of 3.0-3.5 GHz. Our microwave temperature measurements have small 0.05 °C (type A) uncertainties associated with random effects and provide temperatures consistent with values determined using theoretical models of the antenna-target system within uncertainties. The measurements are in good agreement with the major signal contribution being formed over a near plane-wave response within the material with a much smaller contribution from close to the antenna face.

Synthetic-Aperture Silhouette Imaging (SASI)

NASA Astrophysics Data System (ADS)

Paxman, R.

2016-09-01

The problem of ground-based fine-resolution imaging of geosynchronous satellites continues to be an important unsolved space-surveillance problem. We are investigating a passive-illumination approach that is radically different from amplitude, intensity, or heterodyne interferometry approaches. The approach, called Synthetic-Aperture Silhouette Imaging (SASI), produces a fine-resolution image of the satellite silhouette. When plane-wave radiation emanating from a bright star is occluded by a GEO satellite, then the light is diffracted and a moving diffraction pattern (shadow) is cast on the surface of the earth. With prior knowledge of the satellite orbit and star location, the track of the moving shadow can be predicted with high precision. A linear array of inexpensive hobby telescopes can be deployed roughly perpendicular to the shadow track to collect a time history of the star intensity as the shadow passes by. A phase-retrieval algorithm, using the strong constraint that the occlusion of the satellite is a binary-valued silhouette, allows us to retrieve the missing phase and reconstruct a fine-resolution image of the silhouette. Silhouettes are highly informative, providing diagnostic information about deployment of antennas and solar panels, enabling satellite pose estimation, and revealing the presence and orientation of neighboring satellites in rendezvous and proximity operations.

Electrostatic streaming instability modes in complex viscoelastic quantum plasmas

NASA Astrophysics Data System (ADS)

Karmakar, P. K.; Goutam, H. P.

2016-11-01

A generalized quantum hydrodynamic model is procedurally developed to investigate the electrostatic streaming instability modes in viscoelastic quantum electron-ion-dust plasma. Compositionally, inertialess electrons are anticipated to be degenerate quantum particles owing to their large de Broglie wavelengths. In contrast, inertial ions and dust particulates are treated in the same classical framework of linear viscoelastic fluids (non-Newtonian). It considers a dimensionality-dependent Bohmian quantum correction prefactor, γ = [(D - 2)/3D], in electron quantum dynamics, with D symbolizing the problem dimensionality. Applying a regular Fourier-formulaic plane-wave analysis around the quasi-neutral hydrodynamic equilibrium, two distinct instabilities are explored to exist. They stem in ion-streaming (relative to electrons and dust) and dust-streaming (relative to electrons and ions). Their stability is numerically illustrated in judicious parametric windows in both the hydrodynamic and kinetic regimes. The non-trivial influential roles by the relative streams, viscoelasticities, and correction prefactor are analyzed. It is seen that γ acts as a stabilizer for the ion-stream case only. The findings alongside new entailments, as special cases of realistic interest, corroborate well with the earlier predictions in plasma situations. Applicability of the analysis relevant in cosmic and astronomical environments of compact dwarf stars is concisely indicated.

Shape Control of Plates with Piezo Actuators and Collocated Position/Rate Sensors

NASA Technical Reports Server (NTRS)

Balakrishnan, A. V.

1994-01-01

This paper treats the control problem of shaping the surface deformation of a circular plate using embedded piezo-electric actuators and collocated rate sensors. An explicit Linear Quadratic Gaussian (LQG) optimizer stability augmentation compensator is derived as well as the optimal feed-forward control. Corresponding performance evaluation formulas are also derived.

Shape Control of Plates with Piezo Actuators and Collocated Position/Rate Sensors

NASA Technical Reports Server (NTRS)

Balakrishnan, A. V.

1994-01-01

This paper treats the control problem of shaping the surface deformation of a circular plate using embedded piezo-electric actuator and collocated rate sensors. An explicit Linear Quadratic Gaussian (LQG) optimizer stability augmentation compensator is derived as well as the optimal feed-forward control. Corresponding performance evaluation formulas are also derived.

Sensitivity of control-augmented structure obtained by a system decomposition method

NASA Technical Reports Server (NTRS)

Sobieszczanskisobieski, Jaroslaw; Bloebaum, Christina L.; Hajela, Prabhat

1988-01-01

The verification of a method for computing sensitivity derivatives of a coupled system is presented. The method deals with a system whose analysis can be partitioned into subsets that correspond to disciplines and/or physical subsystems that exchange input-output data with each other. The method uses the partial sensitivity derivatives of the output with respect to input obtained for each subset separately to assemble a set of linear, simultaneous, algebraic equations that are solved for the derivatives of the coupled system response. This sensitivity analysis is verified using an example of a cantilever beam augmented with an active control system to limit the beam's dynamic displacements under an excitation force. The verification shows good agreement of the method with reference data obtained by a finite difference technique involving entire system analysis. The usefulness of a system sensitivity method in optimization applications by employing a piecewise-linear approach to the same numerical example is demonstrated. The method's principal merits are its intrinsically superior accuracy in comparison with the finite difference technique, and its compatibility with the traditional division of work in complex engineering tasks among specialty groups.

A Coupled Aeroelastic Model for Launch Vehicle Stability Analysis

NASA Technical Reports Server (NTRS)

Orr, Jeb S.

2010-01-01

A technique for incorporating distributed aerodynamic normal forces and aeroelastic coupling effects into a stability analysis model of a launch vehicle is presented. The formulation augments the linear state-space launch vehicle plant dynamics that are compactly derived as a system of coupled linear differential equations representing small angular and translational perturbations of the rigid body, nozzle, and sloshing propellant coupled with normal vibration of a set of orthogonal modes. The interaction of generalized forces due to aeroelastic coupling and thrust can be expressed as a set of augmenting non-diagonal stiffness and damping matrices in modal coordinates with no penalty on system order. While the eigenvalues of the structural response in the presence of thrust and aeroelastic forcing can be predicted at a given flight condition independent of the remaining degrees of freedom, the coupled model provides confidence in closed-loop stability in the presence of rigid-body, slosh, and actuator dynamics. Simulation results are presented that characterize the coupled dynamic response of the Ares I launch vehicle and the impact of aeroelasticity on control system stability margins.

Augmented Lagrange Hopfield network for solving economic dispatch problem in competitive environment

NASA Astrophysics Data System (ADS)

Vo, Dieu Ngoc; Ongsakul, Weerakorn; Nguyen, Khai Phuc

2012-11-01

This paper proposes an augmented Lagrange Hopfield network (ALHN) for solving economic dispatch (ED) problem in the competitive environment. The proposed ALHN is a continuous Hopfield network with its energy function based on augmented Lagrange function for efficiently dealing with constrained optimization problems. The ALHN method can overcome the drawbacks of the conventional Hopfield network such as local optimum, long computational time, and linear constraints. The proposed method is used for solving the ED problem with two revenue models of revenue based on payment for power delivered and payment for reserve allocated. The proposed ALHN has been tested on two systems of 3 units and 10 units for the two considered revenue models. The obtained results from the proposed methods are compared to those from differential evolution (DE) and particle swarm optimization (PSO) methods. The result comparison has indicated that the proposed method is very efficient for solving the problem. Therefore, the proposed ALHN could be a favorable tool for ED problem in the competitive environment.

Robust preview control for a class of uncertain discrete-time systems with time-varying delay.

PubMed

Li, Li; Liao, Fucheng

2018-02-01

This paper proposes a concept of robust preview tracking control for uncertain discrete-time systems with time-varying delay. Firstly, a model transformation is employed for an uncertain discrete system with time-varying delay. Then, the auxiliary variables related to the system state and input are introduced to derive an augmented error system that includes future information on the reference signal. This leads to the tracking problem being transformed into a regulator problem. Finally, for the augmented error system, a sufficient condition of asymptotic stability is derived and the preview controller design method is proposed based on the scaled small gain theorem and linear matrix inequality (LMI) technique. The method proposed in this paper not only solves the difficulty problem of applying the difference operator to the time-varying matrices but also simplifies the structure of the augmented error system. The numerical simulation example also illustrates the effectiveness of the results presented in the paper. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Micro-CT image reconstruction based on alternating direction augmented Lagrangian method and total variation.

PubMed

Gopi, Varun P; Palanisamy, P; Wahid, Khan A; Babyn, Paul; Cooper, David

2013-01-01

Micro-computed tomography (micro-CT) plays an important role in pre-clinical imaging. The radiation from micro-CT can result in excess radiation exposure to the specimen under test, hence the reduction of radiation from micro-CT is essential. The proposed research focused on analyzing and testing an alternating direction augmented Lagrangian (ADAL) algorithm to recover images from random projections using total variation (TV) regularization. The use of TV regularization in compressed sensing problems makes the recovered image quality sharper by preserving the edges or boundaries more accurately. In this work TV regularization problem is addressed by ADAL which is a variant of the classic augmented Lagrangian method for structured optimization. The per-iteration computational complexity of the algorithm is two fast Fourier transforms, two matrix vector multiplications and a linear time shrinkage operation. Comparison of experimental results indicate that the proposed algorithm is stable, efficient and competitive with the existing algorithms for solving TV regularization problems. Copyright © 2013 Elsevier Ltd. All rights reserved.

Stability Assessment and Tuning of an Adaptively Augmented Classical Controller for Launch Vehicle Flight Control

NASA Technical Reports Server (NTRS)

VanZwieten, Tannen; Zhu, J. Jim; Adami, Tony; Berry, Kyle; Grammar, Alex; Orr, Jeb S.; Best, Eric A.

2014-01-01

Recently, a robust and practical adaptive control scheme for launch vehicles [ [1] has been introduced. It augments a classical controller with a real-time loop-gain adaptation, and it is therefore called Adaptive Augmentation Control (AAC). The loop-gain will be increased from the nominal design when the tracking error between the (filtered) output and the (filtered) command trajectory is large; whereas it will be decreased when excitation of flex or sloshing modes are detected. There is a need to determine the range and rate of the loop-gain adaptation in order to retain (exponential) stability, which is critical in vehicle operation, and to develop some theoretically based heuristic tuning methods for the adaptive law gain parameters. The classical launch vehicle flight controller design technics are based on gain-scheduling, whereby the launch vehicle dynamics model is linearized at selected operating points along the nominal tracking command trajectory, and Linear Time-Invariant (LTI) controller design techniques are employed to ensure asymptotic stability of the tracking error dynamics, typically by meeting some prescribed Gain Margin (GM) and Phase Margin (PM) specifications. The controller gains at the design points are then scheduled, tuned and sometimes interpolated to achieve good performance and stability robustness under external disturbances (e.g. winds) and structural perturbations (e.g. vehicle modeling errors). While the GM does give a bound for loop-gain variation without losing stability, it is for constant dispersions of the loop-gain because the GM is based on frequency-domain analysis, which is applicable only for LTI systems. The real-time adaptive loop-gain variation of the AAC effectively renders the closed-loop system a time-varying system, for which it is well-known that the LTI system stability criterion is neither necessary nor sufficient when applying to a Linear Time-Varying (LTV) system in a frozen-time fashion. Therefore, a generalized stability metric for time-varying loop=gain perturbations is needed for the AAC.

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

2017-06-01

We present the implementation and performance of the strongly constrained and appropriately normed, SCAN, meta-GGA exchange-correlation (XC) approximation in the planewave-pseudopotential (PW-PP) formalism using the Troullier-Martins pseudopotential scheme. We studied its performance by applying the PW-PP implementation to several practical applications of interest in condensed matter sciences: (a) crystalline silicon and germanium, (b) martensitic phase transition energetics of phosphorene, and (c) a single water molecule physisorption on a graphene sheet. Given the much-improved accuracy over the GGA functionals and its relatively low computational cost compared to hybrid XC functionals, the SCAN functional is highly promising for various practical applications of density functional theory calculations for condensed matter systems. At same time, the SCAN meta-GGA functional appears to require more careful attention to numerical details. The meta-GGA functional shows more significant dependence on the fast Fourier transform grid, which is used for evaluating the XC potential in real space in the PW-PP formalism, than other more conventional GGA functionals do. Additionally, using pseudopotentials that are generated at a different/lower level of XC approximation could introduce noticeable errors in calculating some properties such as phase transition energetics.

The effect of an infinite plane-wave approximation on calculations for second-harmonic generation in a one-dimensional nonlinear crystal

NASA Astrophysics Data System (ADS)

Zhao, Jing; Zhao, Li-Ming

2012-05-01

In this paper, the second-harmonic generation (SHG) in a one-dimensional nonlinear crystal that is embedded in air is investigated. Previously, the identical configuration was studied in Li Z. Y. et al., Phys. Rev. B, 60 (1999) 10644, without the use of the slowly varying amplitude approximation (SVAA), but by adopting the infinite plane-wave approximation (PWA), despite the fact that this approximation is not quite applicable to such a system. We calculate the SHG conversion efficiency without a PWA, and compare the results with those from the quoted reference. The investigation reveals that conversion efficiencies of SHG as calculated by the two methods appear to exhibit significant differences, and that the SHG may be modulated by the field of a fundamental wave (FW). The ratio between SHG conversion efficiencies as produced by the two methods shows a periodic variation, and this oscillatory behavior is fully consistent with the variation in transmittance of the FW. Quasi-phase matching (QPM) is also studied, and we find that the location of the peak for SHG conversion efficiency deviates from Δd=0, which differs from the conventional QPM results.

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

NASA Astrophysics Data System (ADS)

Kilcrease, D. P.; Brookes, S.

2013-12-01

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. A simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert-Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. We also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.

Determination of the effective transverse coherence of the neutron wave packet as employed in reflectivity investigations of condensed-matter structures. II. Analysis of elastic scattering using energy-gated wave packets with an application to neutron reflection from ruled gratings

NASA Astrophysics Data System (ADS)

Berk, N. F.

2014-03-01

We present a general approach to analyzing elastic scattering for those situations where the incident beam is prepared as an incoherent ensemble of wave packets of a given arbitrary shape. Although wave packets, in general, are not stationary solutions of the Schrödinger equation, the analysis of elastic scattering data treats the scattering as a stationary-state problem. We thus must gate the wave packet, coherently distorting its shape in a manner consistent with the elastic condition. The resulting gated scattering amplitudes (e.g., reflection coefficients) thus are weighted coherent sums of the constituent plane-wave scattering amplitudes, with the weights determined by the shape of the incident wave packet as "filtered" by energy gating. We develop the gating formalism in general and apply it to the problem of neutron scattering from ruled gratings described by Majkrzak et al. in a companion paper. The required exact solution of the associated problem of plane-wave reflection from gratings also is derived.

Deviations from plane-wave Mie scattering and precise retrieval of refractive index for a single spherical particle in an optical cavity.

PubMed

Mason, Bernard J; Walker, Jim S; Reid, Jonathan P; Orr-Ewing, Andrew J

2014-03-20

The extinction cross-sections of individual, optically confined aerosol particles with radii of a micrometer or less can, in principle, be measured using cavity ring-down spectroscopy (CRDS). However, when the particle radius is comparable in magnitude to the wavelength of light stored in a high-finesse cavity, the phenomenological cross-section retrieved from a CRDS experiment depends on the location of the particle in the intracavity standing wave and differs from the Mie scattering cross-section for plane-wave irradiation. Using an evaporating 1,2,6-hexanetriol particle of initial radius ∼1.75 μm confined within the 4.5 μm diameter core of a Bessel beam, we demonstrate that the scatter in the retrieved extinction efficiency of a single particle is determined by its lateral motion, which spans a few wavelengths of the intracavity standing wave used for CRDS measurements. Fits of experimental measurements to Mie calculations, modified to account for the intracavity standing wave, allow precise retrieval of the refractive index of 1,2,6-hexanetriol particles (with relative humidity, RH < 10%) of 1.47824 ± 0.00072.

Electron correlation and relativity of the 5f electrons in the U-Zr alloy system

NASA Astrophysics Data System (ADS)

Söderlind, P.; Sadigh, B.; Lordi, V.; Landa, A.; Turchi, P. E. A.

2014-01-01

We address a recently communicated conception that spin-orbit interaction and strong electron correlations are important for the metal fuel U-Zr system. Here, we show that (i) relativistic effects only marginally correct the uranium metal equation-of-state and (ii) addition of onsite Coulomb repulsion leads to an unphysical magnetic ground state of the body-centered cubic (γ) phase and a grossly overestimated equilibrium volume. Consequently, LSDA + U is deemed unsuitable for describing the electronic structure of the U-Zr system. Recently, Xiong et al. [1] reported on thermodynamic modeling of the U-Zr system motivated by its potential as a nuclear fuel for fast breeder reactors. This work [1] came on the heels of another report by Landa et al. [2] on the same system, but with very different results for the formation enthalpies and ultimate conclusion on the U-Zr phase diagram. The authors [1] argue that their calculated energetics are significantly more accurate than that by Landa et al. [2], and they further attribute the difference to strong electron correlations and the relativistic spin-orbit interaction.In the present letter we show that uranium metal, and thus the U-Zr metal nuclear fuel system, possess weakly correlated electrons that are adequately described within density-functional theory in the generalized gradient approximation, and that addition of onsite Coulomb repulsion using the LSDA + U formalism leads to finite magnetization of the γ phase in contradiction to experiments. Furthermore, we show that spin-orbit interaction is quite weak in uranium metal and that its inclusion will not significantly change the chemical bonding and formation enthalpies.In order to illustrate our arguments, we perform comparative electronic-structure calculations using the full-potential linear augmented plane-wave (FPLAPW) method and the projector augmented plane-wave (PAW) method as implemented in the Wien2K [3] and VASP [4] codes. The Wien2K computations are set up with an APW + lo basis for the expansion of the wave functions within the muffin-tin spheres (with radius RMT = 2.5 a.u.) in partial waves with angular momenta up to l = 3, and an LAPW basis for all higher angular momenta up to l = 10. The plane-wave cutoff (Kmax) for the expansion of the wave functions in the interstitial region is chosen such that RMT × Kmax = 10. We apply the LSDA + U scheme proposed by Anisimov et al. [5] (Wien2K) and Dudarev et al. [6] (VASP) to the uranium f orbitals, which approximately corrects for their electron self interaction. An effective Ueff = U - J is chosen to be 2 eV (J = 0), which appears to be realistic for uranium systems [7]. The spin-orbit interaction is included using the second-variation method with scalar-relativistic orbitals as basis. This basis includes all Eigen states with energy less than 70 eV. For reason to improve the description of the relativistic orbitals, the p1/2 local orbitals are added to the basis set. For actinide metals, this technique for the spin-orbit coupling equals, with good approximation, that of the complete four-spinor Dirac formalism [8-10]. All calculations use a 12 × 12 × 12 Monkhorst-Pack k-point grid and a plane-wave cutoff of 23 Ry.In Table 1 we show our calculated equilibrium volumes (V) and bulk moduli (B) obtained with and without spin-orbit coupling (SOC) for bcc (γ) uranium metal using the Wien2K (VASP) codes. (The other component, Zr, is a light metal where relativistic effects are not important). The changes in V and B due to SOC are indeed quite small, consistent with results from previous studies [9,11], and within the scatter of the experimental data. The reason why the volume expands slightly is that the separation of the 5f5/2 and 5f7/2 states, due to spin-orbit coupling, weakens the cohesion of the bonding electrons. The separation is very small, as seen in Fig. 1[11] where we plot the total electronic density-of-states (DOS) for α-U with and without SOC. Most of the difference occurs well above the Fermi level, and this also explains why SOC is more important for the heavier metals Pu and Am [12]. Because of the very small influence of SOC on V and B for γ-U, one may argue that also the formation enthalpies for the U-Zr system, that substantially depend on these properties, are insensitive to the SOC, contrary to the conclusion by Xiong et al. [1].Next, we address the issue of strong electron correlation and the need for an LSDA + U type of approach for γ-uranium. Searching through the literature we could not find any publication where the LSDA + U methodology was applied to uranium metal, except that of [1], but for uranium oxides they are plentiful. However, we found that it has been considered for its nearest-neighbor metals Pa [13] and Np [14] (U lies between them in the periodic table). These publications suggest that LSDA + U are not necessary for the metals while for their oxides it is relevant, although the methodology itself is phenomenological. Focusing first on the uranium ground state, orthorhombic α-U, equilibrium and structural properties [11], elastic constants [11,15], phonon spectra [16], various defects [17-19], and even subtle electronic-structure details related to the charge-density waves [20] are all satisfactorily described within conventional DFT. These results clearly imply that LSDA + U are not a relevant or necessary scheme for α-uranium. How about the high-temperature γ phase?The γ phase is stable at temperatures above 1100 K and it has a significantly larger volume than α-U, see Table 1. One may suspect that this is due to f-electron localization (strong f-electron correlation), but it actually stems from normal thermal volume expansion.In Fig. 2 we show the calculated α-U thermal volume expansion, using a parameter-free Debye-Grüneisen quasi-harmonic theory [21,22]. Also included are experimental data points taken from Donohue [23]. The good agreement with experiment for the linear expansion coefficient (αL) at room temperature gives us confidence that the quasi-harmonic model is reasonable. The thermal volume expansion shown in the figure further demonstrates (i) that at room temperature α-U has nearly identical volume to Mo-stabilized γ-U (extrapolated to zero Mo content) at the same temperature [23]; and (ii) at about 1100 K the calculated α-U volume is consistent with that measured [23] for the γ phase. Hence, the difference between α and γ volumes is completely explained by thermal expansion with no need for additional f-electron localization. This conclusion is further underscored by a recent study [24] showing that the γ-phase mechanical stabilization is due to phonon-phonon interactions within a weakly correlated picture (DFT) of the electronic structure.Nevertheless, we apply FPLAPW (PAW) calculations for γ-uranium using the Wien2K (VASP) codes in order to explicitly explore the effects of LSDA + U. The results from the two implementations are in qualitative agreement with each other and summarized in Table 1. They predict a metastable non-magnetic (non-spin polarized, NSP) solution, that yield equilibrium V and B in better agreement with experiment than the spin polarized (SP) solution. The spin polarized LSDA + U ground-state solution (ferromagnetic, spin moment = 2.1 μB) has an unrealistically large equilibrium volume of 23 (23.6) Å3/atom, and substantially underestimates the bulk modulus. The total energy difference between the SP and the NSP states, at their respective equilibrium volumes, is a significant 64 (110) meV/atom. The finding of magnetism is contrary to the observed non-magnetic state of uranium metal. We thus conclude that the LSDA + U treatment, while essential for some aspects (i.e. electronic spectra) of the strongly correlated insulating uranium oxide compounds, is detrimental and incorrect for the more weakly correlated metallic U-Zr alloys.In conclusion we find that while the calculations by Landa et al. [2] can be mildly modified and improved by spin-orbit interaction, they do not suffer from fundamental inaccuracies as proposed in [1] and their enthalpy of formation of the bcc structure shall remain realistic.

Runwien: a text-based interface for the WIEN package

NASA Astrophysics Data System (ADS)

Otero de la Roza, A.; Luaña, Víctor

2009-05-01

A new text-based interface for WIEN2k, the full-potential linearized augmented plane-waves (FPLAPW) program, is presented. This code provides an easy to use, yet powerful way of generating arbitrarily large sets of calculations. Thus, properties over a potential energy surface and WIEN2k parameter exploration can be calculated using a simple input text file. This interface also provides new capabilities to the WIEN2k package, such as the calculation of elastic constants on hexagonal systems or the automatic gathering of relevant information. Additionally, runwien is modular, flexible and intuitive. Program summaryProgram title: runwien Catalogue identifier: AECM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL version 3 No. of lines in distributed program, including test data, etc.: 62 567 No. of bytes in distributed program, including test data, etc.: 610 973 Distribution format: tar.gz Programming language: gawk (with locale POSIX or similar) Computer: All running Unix, Linux Operating system: Unix, GNU/Linux Classification: 7.3 External routines: WIEN2k ( http://www.wien2k.at/), GAWK ( http://www.gnu.org/software/gawk/), rename by L. Wall, a Perl script which renames files, modified by R. Barker to check for the existence of target files, gnuplot ( http://www.gnuplot.info/) Subprograms used:Cat Id: ADSY_v1_0/AECB_v1_0, Title: GIBBS/CRITIC, Reference: CPC 158 (2004) 57/CPC 999 (2009) 999 Nature of problem: Creation of a text-based, batch-oriented interface for the WIEN2k package. Solution method: WIEN2k solves the Kohn-Sham equations of a solid using the FPLAPW formalism. Runwien interprets an input file containing the description of the geometry and structure of the solid and drives the execution of the WIEN2k programs. The input is simplified thanks to the default values of the WIEN2k parameters known to runwien. Additional comments: Designed for WIEN2k versions 06.4, 07.2, 08.2, and 08.3. Running time: For the test case (TiC), a single geometry takes 5 to 10 minutes on a typical desktop PC (Intel Pentium 4, 3.4 GHz, 1 GB RAM). The full example including the calculation of the elastic constants and the equation of state, takes 9 hours and 32 minutes.

ABINIT: First-principles approach to material and nanosystem properties

NASA Astrophysics Data System (ADS)

Gonze, X.; Amadon, B.; Anglade, P.-M.; Beuken, J.-M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Côté, M.; Deutsch, T.; Genovese, L.; Ghosez, Ph.; Giantomassi, M.; Goedecker, S.; Hamann, D. R.; Hermet, P.; Jollet, F.; Jomard, G.; Leroux, S.; Mancini, M.; Mazevet, S.; Oliveira, M. J. T.; Onida, G.; Pouillon, Y.; Rangel, T.; Rignanese, G.-M.; Sangalli, D.; Shaltaf, R.; Torrent, M.; Verstraete, M. J.; Zerah, G.; Zwanziger, J. W.

2009-12-01

ABINIT [ http://www.abinit.org] allows one to study, from first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical, or electronic properties, at different levels of approximation. The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials. Program summaryProgram title: ABINIT Catalogue identifier: AEEU_v1_0 Distribution format: tar.gz Journal reference: Comput. Phys. Comm. Programming language: Fortran95, PERL scripts, Python scripts Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Has the code been vectorized or parallelized?: Sequential, or parallel with proven speed-up up to one thousand processors. RAM: Ranges from a few Mbytes to several hundred Gbytes, depending on the input file. Classification: 7.3, 7.8 External routines: (all optional) BigDFT [1], ETSF IO [2], libxc [3], NetCDF [4], MPI [5], Wannier90 [6] Nature of problem: This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. Solution method: Software application based on Density-Functional Theory and Many-Body Perturbation Theory, pseudopotentials, with planewaves, Projector-Augmented Waves (PAW) or wavelets as basis functions. Running time: From less than one second for the simplest tests, to several weeks. The vast majority of the >600 provided tests run in less than 30 seconds. References:[1] http://inac.cea.fr/LSim/BigDFT. [2] http://etsf.eu/index.php?page=standardization. [3] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc. [4] http://www.unidata.ucar.edu/software/netcdf. [5] http://en.wikipedia.org/wiki/MessagePassingInterface. [6] http://www.wannier.org.

Electronic and spectroscopic characterizations of SNP isomers

NASA Astrophysics Data System (ADS)

Trabelsi, Tarek; Al Mogren, Muneerah Mogren; Hochlaf, Majdi; Francisco, Joseph S.

2018-02-01

High-level ab initio electronic structure calculations were performed to characterize SNP isomers. In addition to the known linear SNP, cyc-PSN, and linear SPN isomers, we identified a fourth isomer, linear PSN, which is located ˜2.4 eV above the linear SNP isomer. The low-lying singlet and triplet electronic states of the linear SNP and SPN isomers were investigated using a multi-reference configuration interaction method and large basis set. Several bound electronic states were identified. However, their upper rovibrational levels were predicted to pre-dissociate, leading to S + PN, P + NS products, and multi-step pathways were discovered. For the ground states, a set of spectroscopic parameters were derived using standard and explicitly correlated coupled-cluster methods in conjunction with augmented correlation-consistent basis sets extrapolated to the complete basis set limit. We also considered scalar and core-valence effects. For linear isomers, the rovibrational spectra were deduced after generation of their 3D-potential energy surfaces along the stretching and bending coordinates and variational treatments of the nuclear motions.

Research on gesture recognition of augmented reality maintenance guiding system based on improved SVM

NASA Astrophysics Data System (ADS)

Zhao, Shouwei; Zhang, Yong; Zhou, Bin; Ma, Dongxi

2014-09-01

Interaction is one of the key techniques of augmented reality (AR) maintenance guiding system. Because of the complexity of the maintenance guiding system's image background and the high dimensionality of gesture characteristics, the whole process of gesture recognition can be divided into three stages which are gesture segmentation, gesture characteristic feature modeling and trick recognition. In segmentation stage, for solving the misrecognition of skin-like region, a segmentation algorithm combing background mode and skin color to preclude some skin-like regions is adopted. In gesture characteristic feature modeling of image attributes stage, plenty of characteristic features are analyzed and acquired, such as structure characteristics, Hu invariant moments features and Fourier descriptor. In trick recognition stage, a classifier based on Support Vector Machine (SVM) is introduced into the augmented reality maintenance guiding process. SVM is a novel learning method based on statistical learning theory, processing academic foundation and excellent learning ability, having a lot of issues in machine learning area and special advantages in dealing with small samples, non-linear pattern recognition at high dimension. The gesture recognition of augmented reality maintenance guiding system is realized by SVM after the granulation of all the characteristic features. The experimental results of the simulation of number gesture recognition and its application in augmented reality maintenance guiding system show that the real-time performance and robustness of gesture recognition of AR maintenance guiding system can be greatly enhanced by improved SVM.

Treatment of Linear Scleroderma (en Coup de Sabre) With Dermal Fat Grafting.

PubMed

Barin, Ensar Zafer; Cinal, Hakan; Cakmak, Mehmet Akif; Tan, Onder

2016-05-01

Linear scleroderma, also known as "en coup de sabre," is a subtype of localized scleroderma that warrants aesthetic correction because it appears on the forehead region in children. To report dermal fat grafting as a novel and effective surgical treatment option in linear scleroderma. Under local anesthesia, a dermal fat graft was successfully placed into a subcutaneous pocket that was prepared underneath the depressed scar. The donor site was closed primarily. No early or late complications developed postoperatively. After 1-year follow-up, the dermal fat graft was viable, the depressed scar was adequately augmented, and a good aesthetic result and patient satisfaction were obtained. We believe that dermal fat grafting is a cost-effective option and provides a long-lasting aesthetic outcome in the management of linear scleroderma. © The Author(s) 2015.

Elastic robot control - Nonlinear inversion and linear stabilization

NASA Technical Reports Server (NTRS)

Singh, S. N.; Schy, A. A.

1986-01-01

An approach to the control of elastic robot systems for space applications using inversion, servocompensation, and feedback stabilization is presented. For simplicity, a robot arm (PUMA type) with three rotational joints is considered. The third link is assumed to be elastic. Using an inversion algorithm, a nonlinear decoupling control law u(d) is derived such that in the closed-loop system independent control of joint angles by the three joint torquers is accomplished. For the stabilization of elastic oscillations, a linear feedback torquer control law u(s) is obtained applying linear quadratic optimization to the linearized arm model augmented with a servocompensator about the terminal state. Simulation results show that in spite of uncertainties in the payload and vehicle angular velocity, good joint angle control and damping of elastic oscillations are obtained with the torquer control law u = u(d) + u(s).

Effectiveness of basic display augmentation in vehicular control by visual field cues

NASA Technical Reports Server (NTRS)

Grunwald, A. J.; Merhav, S. J.

1978-01-01

The paper investigates the effectiveness of different basic display augmentation concepts - fixed reticle, velocity vector, and predicted future vehicle path - for RPVs controlled by a vehicle-mounted TV camera. The task is lateral manual control of a low flying RPV along a straight reference line in the presence of random side gusts. The man-machine system and the visual interface are modeled as a linear time-invariant system. Minimization of a quadratic performance criterion is assumed to underlie the control strategy of a well-trained human operator. The solution for the optimal feedback matrix enables the explicit computation of the variances of lateral deviation and directional error of the vehicle and of the control force that are used as performance measures.

Symmetric linear systems - An application of algebraic systems theory

NASA Technical Reports Server (NTRS)

Hazewinkel, M.; Martin, C.

1983-01-01

Dynamical systems which contain several identical subsystems occur in a variety of applications ranging from command and control systems and discretization of partial differential equations, to the stability augmentation of pairs of helicopters lifting a large mass. Linear models for such systems display certain obvious symmetries. In this paper, we discuss how these symmetries can be incorporated into a mathematical model that utilizes the modern theory of algebraic systems. Such systems are inherently related to the representation theory of algebras over fields. We will show that any control scheme which respects the dynamical structure either implicitly or explicitly uses the underlying algebra.

Classifying Particles By Acoustic Levitation

NASA Technical Reports Server (NTRS)

Barmatz, Martin B.; Stoneburner, James D.

1983-01-01

Separation technique well suited to material processing. Apparatus with rectangular-cross-section chamber used to measure equilibrium positions of low-density spheres in gravitational field. Vertical acoustic forces generated by two opposing compression drivers exciting fundamental plane-wave mode at 1.2 kHz. Additional horizontal drivers centered samples along vertical axis. Applications in fusion-target separation, biological separation, and manufacturing processes in liquid or gas media.

Correlation of pull-out strength of cement-augmented pedicle screws with CT-volumetric measurement of cement.

PubMed

Fölsch, Christian; Goost, Hans; Figiel, Jens; Paletta, Jürgen R J; Schultz, Wolfgang; Lakemeier, Stefan

2012-12-01

Cement augmentation of pedicle screws increases fixation strength in an osteoporotic spine. This study was designed to determine the cement distribution and the correlation between the pull-out strength of the augmented screw and the cement volume within polyurethane (PU) foam. Twenty-eight cannulated pedicle screws (6×45 mm) (Peter Brehm, Erlangen, Germany) with four holes at the distal end of the screw were augmented with the acrylic Stabilit ER Bone Cement Vertebral Augmentation System (DFine Inc., San Jose, CA, USA) and implanted into open-cell rigid PU foam (Pacific Research Laboratories, Vashon Island, WA, USA) with a density of 0.12 g/cm3, resembling severe osteoporosis. Volumetric measurement of the cement with consideration of the distribution around the screws was done with multislice computed tomography scan (Somatom Definition, Siemens, Erlangen, Germany). Pull-out strength was tested with a servohydraulic system (MTS System Corporation, Eden Prairie, MN, USA), and nonaugmented screws served as control. Pearson's correlation coefficient with significance level α=0.05 and one-way analysis of variance test were used. We found a high (r=0.88) and significant (p<0.01) correlation between the cement volume and the pull-out strength, which increased by more than 5-fold with a volume of 3 ml. The correlation appeared linear at least up to 4 ml cement volume and failure always occurred at the cement-bone interface. The cement distribution was symmetric and circular around the most proximal hole, with a distance of 14 mm from the tip, and nearly 90% of the cement was found 6 mm distal and cranial to it. The 95% confidence interval for the relative amount of cement was 37%-41% within 2 mm of the most proximal hole. Compared with the control, a cement volume between 2.0 and 3.0 ml increased the pull-out strength significantly and is relevant for clinical purposes, whereas a volume of 0.5 ml did not. A cement volume beyond 3.0 ml should further increase the pull-out strength because the correlation was linear at least up to 4.0 ml, but the possibility of in vivo cement leakage with increasing volume has to be considered. Pressure-controlled cement application might be a tool to avoid this complication. The cement almost completely penetrated the most proximal perforation.

Rb + adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

DOE PAGES

Bellucci, Francesco; Lee, Sang Soo; Kubicki, James D.; ...

2015-01-29

We study adsorption of Rb + to the quartz(101)–aqueous interface at room temperature with specular X-ray reflectivity, resonant anomalous X-ray reflectivity, and density functional theory. The interfacial water structures observed in deionized water and 10 mM RbCl solution at pH 9.8 were similar, having a first water layer at height of 1.7 ± 0.1 Å above the quartz surface and a second layer at 4.8 ± 0.1 Å and 3.9 ± 0.8 Å for the water and RbCl solutions, respectively. The adsorbed Rb + distribution is broad and consists of presumed inner-sphere (IS) and outer-sphere (OS) complexes at heights ofmore » 1.8 ± 0.1 and 6.4 ± 1.0 Å, respectively. Projector-augmented planewave density functional theory (DFT) calculations of potential configurations for neutral and negatively charged quartz(101) surfaces at pH 7 and 12, respectively, reveal a water structure in agreement with experimental results. These DFT calculations also show differences in adsorbed speciation of Rb + between these two conditions. At pH 7, the lowest energy structure shows that Rb + adsorbs dominantly as an IS complex, whereas at pH 12 IS and OS complexes have equivalent energies. The DFT results at pH 12 are generally consistent with the two site Rb distribution observed from the X-ray data at pH 9.8, albeit with some differences that are discussed. In conclusion, surface charge estimated on the basis of the measured total Rb + coverage was -0.11 C/m 2, in good agreement with the range of the surface charge magnitudes reported in the literature.« less

Complete (1)H resonance assignment of beta-maltose from (1)H-(1)H DQ-SQ CRAMPS and (1)H (DQ-DUMBO)-(13)C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations.

PubMed

Webber, Amy L; Elena, Bénédicte; Griffin, John M; Yates, Jonathan R; Pham, Tran N; Mauri, Francesco; Pickard, Chris J; Gil, Ana M; Stein, Robin; Lesage, Anne; Emsley, Lyndon; Brown, Steven P

2010-07-14

A disaccharide is a challenging case for high-resolution (1)H solid-state NMR because of the 24 distinct protons (14 aliphatic and 10 OH) having (1)H chemical shifts that all fall within a narrow range of approximately 3 to 7 ppm. High-resolution (1)H (500 MHz) double-quantum (DQ) combined rotation and multiple pulse sequence (CRAMPS) solid-state NMR spectra of beta-maltose monohydrate are presented. (1)H-(1)H DQ-SQ CRAMPS spectra are presented together with (1)H (DQ)-(13)C correlation spectra obtained with a new pulse sequence that correlates a high-resolution (1)H DQ dimension with a (13)C single quantum (SQ) dimension using the refocused INEPT pulse-sequence element to transfer magnetization via one-bond (13)C-(1)H J couplings. Compared to the observation of only a single broad peak in a (1)H DQ spectrum recorded at 30 kHz magic-angle spinning (MAS), the use of DUMBO (1)H homonuclear decoupling in the (1)H DQ CRAMPS experiment allows the resolution of distinct DQ correlation peaks which, in combination with first-principles chemical shift calculations based on the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach, enables the assignment of the (1)H resonances to the 24 distinct protons. We believe this to be the first experimental solid-state NMR determination of the hydroxyl OH (1)H chemical shifts for a simple sugar. Variable-temperature (1)H-(1)H DQ CRAMPS spectra reveal small increases in the (1)H chemical shifts of the OH resonances upon decreasing the temperature from 348 K to 248 K.

Control by model error estimation

NASA Technical Reports Server (NTRS)

Likins, P. W.; Skelton, R. E.

1976-01-01

Modern control theory relies upon the fidelity of the mathematical model of the system. Truncated modes, external disturbances, and parameter errors in linear system models are corrected by augmenting to the original system of equations an 'error system' which is designed to approximate the effects of such model errors. A Chebyshev error system is developed for application to the Large Space Telescope (LST).

GPU implementation of the simplex identification via split augmented Lagrangian

NASA Astrophysics Data System (ADS)

Sevilla, Jorge; Nascimento, José M. P.

2015-10-01

Hyperspectral imaging can be used for object detection and for discriminating between different objects based on their spectral characteristics. One of the main problems of hyperspectral data analysis is the presence of mixed pixels, due to the low spatial resolution of such images. This means that several spectrally pure signatures (endmembers) are combined into the same mixed pixel. Linear spectral unmixing follows an unsupervised approach which aims at inferring pure spectral signatures and their material fractions at each pixel of the scene. The huge data volumes acquired by such sensors put stringent requirements on processing and unmixing methods. This paper proposes an efficient implementation of a unsupervised linear unmixing method on GPUs using CUDA. The method finds the smallest simplex by solving a sequence of nonsmooth convex subproblems using variable splitting to obtain a constraint formulation, and then applying an augmented Lagrangian technique. The parallel implementation of SISAL presented in this work exploits the GPU architecture at low level, using shared memory and coalesced accesses to memory. The results herein presented indicate that the GPU implementation can significantly accelerate the method's execution over big datasets while maintaining the methods accuracy.

Augmented switching linear dynamical system model for gas concentration estimation with MOX sensors in an open sampling system.

PubMed

Di Lello, Enrico; Trincavelli, Marco; Bruyninckx, Herman; De Laet, Tinne

2014-07-11

In this paper, we introduce a Bayesian time series model approach for gas concentration estimation using Metal Oxide (MOX) sensors in Open Sampling System (OSS). Our approach focuses on the compensation of the slow response of MOX sensors, while concurrently solving the problem of estimating the gas concentration in OSS. The proposed Augmented Switching Linear System model allows to include all the sources of uncertainty arising at each step of the problem in a single coherent probabilistic formulation. In particular, the problem of detecting on-line the current sensor dynamical regime and estimating the underlying gas concentration under environmental disturbances and noisy measurements is formulated and solved as a statistical inference problem. Our model improves, with respect to the state of the art, where system modeling approaches have been already introduced, but only provided an indirect relative measures proportional to the gas concentration and the problem of modeling uncertainty was ignored. Our approach is validated experimentally and the performances in terms of speed of and quality of the gas concentration estimation are compared with the ones obtained using a photo-ionization detector.

Augmented Switching Linear Dynamical System Model for Gas Concentration Estimation with MOX Sensors in an Open Sampling System

PubMed Central

Di Lello, Enrico; Trincavelli, Marco; Bruyninckx, Herman; De Laet, Tinne

2014-01-01

In this paper, we introduce a Bayesian time series model approach for gas concentration estimation using Metal Oxide (MOX) sensors in Open Sampling System (OSS). Our approach focuses on the compensation of the slow response of MOX sensors, while concurrently solving the problem of estimating the gas concentration in OSS. The proposed Augmented Switching Linear System model allows to include all the sources of uncertainty arising at each step of the problem in a single coherent probabilistic formulation. In particular, the problem of detecting on-line the current sensor dynamical regime and estimating the underlying gas concentration under environmental disturbances and noisy measurements is formulated and solved as a statistical inference problem. Our model improves, with respect to the state of the art, where system modeling approaches have been already introduced, but only provided an indirect relative measures proportional to the gas concentration and the problem of modeling uncertainty was ignored. Our approach is validated experimentally and the performances in terms of speed of and quality of the gas concentration estimation are compared with the ones obtained using a photo-ionization detector. PMID:25019637

Stochastic modeling of mode interactions via linear parabolized stability equations

NASA Astrophysics Data System (ADS)

Ran, Wei; Zare, Armin; Hack, M. J. Philipp; Jovanovic, Mihailo

2017-11-01

Low-complexity approximations of the Navier-Stokes equations have been widely used in the analysis of wall-bounded shear flows. In particular, the parabolized stability equations (PSE) and Floquet theory have been employed to capture the evolution of primary and secondary instabilities in spatially-evolving flows. We augment linear PSE with Floquet analysis to formally treat modal interactions and the evolution of secondary instabilities in the transitional boundary layer via a linear progression. To this end, we leverage Floquet theory by incorporating the primary instability into the base flow and accounting for different harmonics in the flow state. A stochastic forcing is introduced into the resulting linear dynamics to model the effect of nonlinear interactions on the evolution of modes. We examine the H-type transition scenario to demonstrate how our approach can be used to model nonlinear effects and capture the growth of the fundamental and subharmonic modes observed in direct numerical simulations and experiments.

Pilots Rate Augmented Generalized Predictive Control for Reconfiguration

NASA Technical Reports Server (NTRS)

Soloway, Don; Haley, Pam

2004-01-01

The objective of this paper is to report the results from the research being conducted in reconfigurable fight controls at NASA Ames. A study was conducted with three NASA Dryden test pilots to evaluate two approaches of reconfiguring an aircraft's control system when failures occur in the control surfaces and engine. NASA Ames is investigating both a Neural Generalized Predictive Control scheme and a Neural Network based Dynamic Inverse controller. This paper highlights the Predictive Control scheme where a simple augmentation to reduce zero steady-state error led to the neural network predictor model becoming redundant for the task. Instead of using a neural network predictor model, a nominal single point linear model was used and then augmented with an error corrector. This paper shows that the Generalized Predictive Controller and the Dynamic Inverse Neural Network controller perform equally well at reconfiguration, but with less rate requirements from the actuators. Also presented are the pilot ratings for each controller for various failure scenarios and two samples of the required control actuation during reconfiguration. Finally, the paper concludes by stepping through the Generalized Predictive Control's reconfiguration process for an elevator failure.

Central arterial stiffness is associated with systemic inflammation among Asians with type 2 diabetes.

PubMed

Zhang, Xiao; Liu, Jian Jun; Fang Sum, Chee; Ying, Yeoh Lee; Tavintharan, Subramaniam; Ng, Xiao Wei; Su, Chang; Low, Serena; Lee, Simon Bm; Tang, Wern Ee; Lim, Su Chi

2016-07-01

To examine the relationship between inflammation and central arterial stiffness in a type 2 diabetes Asian cohort. Central arterial stiffness was estimated by carotid-femoral pulse wave velocity and augmentation index. Linear regression model was used to evaluate the association of high-sensitivity C-reactive protein and soluble receptor for advanced glycation end products with pulse wave velocity and augmentation index. High-sensitivity C-reactive protein was analysed as a continuous variable and categories (<1, 1-3, and >3 mg/L). There is no association between high-sensitivity C-reactive protein and pulse wave velocity. Augmentation index increased with high-sensitivity C-reactive protein as a continuous variable (β = 0.328, p = 0.049) and categories (β = 1.474, p = 0.008 for high-sensitivity C-reactive protein: 1-3 mg/L and β = 1.323, p = 0.019 for high-sensitivity C-reactive protein: >3 mg/L) after multivariable adjustment. No association was observed between augmentation index and soluble receptor for advanced glycation end products. Each unit increase in natural log-transformed soluble receptor for advanced glycation end products was associated with 0.328 m/s decrease in pulse wave velocity after multivariable adjustment (p = 0.007). Elevated high-sensitivity C-reactive protein and decreased soluble receptor for advanced glycation end products are associated with augmentation index and pulse wave velocity, respectively, suggesting the potential role of systemic inflammation in the pathogenesis of central arterial stiffness in type 2 diabetes. © The Author(s) 2016.

Identifiability of Additive, Time-Varying Actuator and Sensor Faults by State Augmentation

NASA Technical Reports Server (NTRS)

Upchurch, Jason M.; Gonzalez, Oscar R.; Joshi, Suresh M.

2014-01-01

Recent work has provided a set of necessary and sucient conditions for identifiability of additive step faults (e.g., lock-in-place actuator faults, constant bias in the sensors) using state augmentation. This paper extends these results to an important class of faults which may affect linear, time-invariant systems. In particular, the faults under consideration are those which vary with time and affect the system dynamics additively. Such faults may manifest themselves in aircraft as, for example, control surface oscillations, control surface runaway, and sensor drift. The set of necessary and sucient conditions presented in this paper are general, and apply when a class of time-varying faults affects arbitrary combinations of actuators and sensors. The results in the main theorems are illustrated by two case studies, which provide some insight into how the conditions may be used to check the theoretical identifiability of fault configurations of interest for a given system. It is shown that while state augmentation can be used to identify certain fault configurations, other fault configurations are theoretically impossible to identify using state augmentation, giving practitioners valuable insight into such situations. That is, the limitations of state augmentation for a given system and configuration of faults are made explicit. Another limitation of model-based methods is that there can be large numbers of fault configurations, thus making identification of all possible configurations impractical. However, the theoretical identifiability of known, credible fault configurations can be tested using the theorems presented in this paper, which can then assist the efforts of fault identification practitioners.

Possible acceleration of cosmic rays in a rotating system: Uehling-Uhlenbeck model

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

Kwang-Hua, Chu Rainer, E-mail: 1559877413@qq.com

2016-11-15

We illustrate the possible acceleration of cosmic rays passing through a kind of amplification channel (via diffusion modes of propagating plane-wave fronts) induced by a rotating system. Our analysis is mainly based on the quantum discrete kinetic model (considering a discrete Uehling-Uhlenbeck collision term), which has been used to study the propagation of plane (e.g., acoustic) waves in a system of rotating gases.

Viscoelastic property identification from waveform reconstruction

NASA Astrophysics Data System (ADS)

Leymarie, N.; Aristégui, C.; Audoin, B.; Baste, S.

2002-05-01

An inverse method is proposed for the determination of the viscoelastic properties of material plates from the plane-wave transmitted acoustic field. Innovations lie in a two-step inversion scheme based on the well-known maximum-likelihood principle with an analytic signal formulation. In addition, establishing the analytical formulations of the plate transmission coefficient we implement an efficient and slightly noise-sensitive process suited to both very thin plates and strongly dispersive media.

Diffraction by a Conducting Half-Plane in a Chiroplasma

DTIC Science & Technology

2000-09-29

34 Acta Physica Polonica A , vol. 83, no. 6, pp. 739-750, 1993. [5] S. Asghar and A . Lakhtakia, "Planewave diffraction by a perfectly conducting...UNCLASSIFIED Defense Technical Information Center Compilation Part Notice ADPO 11647 TITLE: Diffraction by a Conducting Half-Plane in a Chiroplasma...the component should be considered within [he context of the overall compilation report and not as a stand-alone technical report. The following

Gain measurements in stimulated rotational Raman scattering in para hydrogen

NASA Astrophysics Data System (ADS)

Corat, E. J.; Airoldi, V. J. T.; Scolari, S. L.; Ghizoni, C. C.

1986-06-01

The dependence on CO2-laser pump energy of the output Stokes radiation obtained through stimulated rotational Raman scattering in parahydrogen is studied experimentally. The effective plane-wave gain for this process was determined as a function of the scattered wavelength by using a theoretical expression for the scattered pulse energy. Experimental values for the gain follow an inverse-wavelength law and are in close agreement with theory.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Scanning tunneling microscopy image simulation of the rutile (110) TiO2 surface with hybrid functionals and the localized basis set approach

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

In this work we present a simplified procedure to use hybrid functionals and localized atomic basis sets to simulate scanning tunneling microscopy (STM) images of stoichiometric, reduced and hydroxylated rutile (110) TiO2 surface. For the two defective systems it is necessary to introduce some exact Hartree-Fock exchange in the exchange functional in order to correctly describe the details of the electronic structure. Results are compared to the standard density functional theory and planewave basis set approach. Both methods have advantages and drawbacks that are analyzed in detail. In particular, for the localized basis set approach, it is necessary to introduce a number of Gaussian function in the vacuum region above the surface in order to correctly describe the exponential decay of the integrated local density of states from the surface. In the planewave periodic approach, a thick vacuum region is required to achieve correct results. Simulated STM images are obtained for both the reduced and hydroxylated surface which nicely compare with experimental findings. A direct comparison of the two defects as displayed in the simulated STM images indicates that the OH groups should appear brighter than oxygen vacancies in perfect agreement with the experimental STM data.

Holonomy, quantum mechanics and the signal-tuned Gabor approach to the striate cortex

NASA Astrophysics Data System (ADS)

Torreão, José R. A.

2016-02-01

It has been suggested that an appeal to holographic and quantum properties will be ultimately required for the understanding of higher brain functions. On the other hand, successful quantum-like approaches to cognitive and behavioral processes bear witness to the usefulness of quantum prescriptions as applied to the analysis of complex non-quantum systems. Here, we show that the signal-tuned Gabor approach for modeling cortical neurons, although not based on quantum assumptions, also admits a quantum-like interpretation. Recently, the equation of motion for the signal-tuned complex cell response has been derived and proven equivalent to the Schrödinger equation for a dissipative quantum system whose solutions come under two guises: as plane-wave and Airy-packet responses. By interpreting the squared magnitude of the plane-wave solution as a probability density, in accordance with the quantum mechanics prescription, we arrive at a Poisson spiking probability — a common model of neuronal response — while spike propagation can be described by the Airy-packet solution. The signal-tuned approach is also proven consistent with holonomic brain theories, as it is based on Gabor functions which provide a holographic representation of the cell’s input, in the sense that any restricted subset of these functions still allows stimulus reconstruction.

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

DOE PAGES

Kilcrease, D. P.; Brookes, S.

2013-08-19

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less

Comparative study of flare control laws. [optimal control of b-737 aircraft approach and landing

NASA Technical Reports Server (NTRS)

Nadkarni, A. A.; Breedlove, W. J., Jr.

1979-01-01

A digital 3-D automatic control law was developed to achieve an optimal transition of a B-737 aircraft between various initial glid slope conditions and the desired final touchdown condition. A discrete, time-invariant, optimal, closed-loop control law presented for a linear regulator problem, was extended to include a system being acted upon by a constant disturbance. Two forms of control laws were derived to solve this problem. One method utilized the feedback of integral states defined appropriately and augmented with the original system equations. The second method formulated the problem as a control variable constraint, and the control variables were augmented with the original system. The control variable constraint control law yielded a better performance compared to feedback control law for the integral states chosen.

The design and implementation of cost-effective algorithms for direct solution of banded linear systems on the vector processor system 32 supercomputer

NASA Technical Reports Server (NTRS)

Samba, A. S.

1985-01-01

The problem of solving banded linear systems by direct (non-iterative) techniques on the Vector Processor System (VPS) 32 supercomputer is considered. Two efficient direct methods for solving banded linear systems on the VPS 32 are described. The vector cyclic reduction (VCR) algorithm is discussed in detail. The performance of the VCR on a three parameter model problem is also illustrated. The VCR is an adaptation of the conventional point cyclic reduction algorithm. The second direct method is the Customized Reduction of Augmented Triangles' (CRAT). CRAT has the dominant characteristics of an efficient VPS 32 algorithm. CRAT is tailored to the pipeline architecture of the VPS 32 and as a consequence the algorithm is implicitly vectorizable.

Electronic band structure effects in the stopping of protons in copper [Electronic band structure non-linear effects in the stopping of protons in copper

DOE PAGES

Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.

2016-10-05

Here, we present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02–10a.u. where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results aremore » in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ~1.5) in the velocity range v = 0.07–0.3a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.« less

GENERAL P, TYPE-I S, AND TYPE-II S WAVES IN ANELASTIC SOLIDS; INHOMOGENEOUS WAVE FIELDS IN LOW-LOSS SOLIDS.

USGS Publications Warehouse

Borcherdt, Roger D.; Wennerberg, Leif

1985-01-01

The physical characteristics for general plane-wave radiation fields in an arbitrary linear viscoelastic solid are derived. Expressions for the characteristics of inhomogeneous wave fields, derived in terms of those for homogeneous fields, are utilized to specify the characteristics and a set of reference curves for general P and S wave fields in arbitrary viscoelastic solids as a function of wave inhomogeneity and intrinsic material absorption. The expressions show that an increase in inhomogeneity of the wave fields cause the velocity to decrease, the fractional-energy loss (Q** minus **1) to increase, the deviation of maximum energy flow with respect to phase propagation to increase, and the elliptical particle motions for P and type-I S waves to approach circularity. Q** minus **1 for inhomogeneous type-I S waves is shown to be greater than that for type-II S waves, with the deviation first increasing then decreasing with inhomogeneity. The mean energy densities (kinetic, potential, and total), the mean rate of energy dissipation, the mean energy flux, and Q** minus **1 for inhomogeneous waves are shown to be greater than corresponding characteristics for homogeneous waves, with the deviations increasing as the inhomogeneity is increased for waves of fixed maximum displacement amplitude.

Labor progress indices and dynamics of the individual uterine contraction during the active stage of labor.

PubMed

Ophir, Ella; Bornstein, Jacob; Odeh, Marwan; Kaminsky, Svetlana; Shnaider, Oleg; Megel, Yuri; Barnea, Ofer

2014-03-01

To obtain and study new data on the dynamics of the labor process and to develop a contraction-based index of labor progress. This study was carried out at the Delivery Room, Department of Obstetrics and Gynecology, Western Galilee Hospital, Nahariya, Israel, using a new device (Birth Track). We continuously monitored cervical dilatation (CD) and head descent (HD) in 30 nulliparaous women during active labor with (augmented group) and without (study group) oxytocin augmentation. This led to the development and validation of progress indices based on features extracted from continuous monitoring. There were no significant differences between the average of each parameter in the study and augmented groups, except for HD velocity. Average HD velocity was faster in the study group. Linear regression analyses demonstrated that head station (HS) amplitude and Toco amplitude were the best parameters for predicting HD velocity in both groups. In the study group, average HD velocity was also significantly related to Toco rate and contraction efficiency. In the augmented group, only a weak correlation with Toco rate was seen, and no correlation with contraction efficiency. With the assistance of the Birth Track device, we can obtain continuous data on the labor process and indices to estimate the labor progress process without the use of vaginal (manual) examination. © 2013 The Authors. Journal of Obstetrics and Gynaecology Research © 2013 Japan Society of Obstetrics and Gynecology.

Iterative methods for mixed finite element equations

NASA Technical Reports Server (NTRS)

Nakazawa, S.; Nagtegaal, J. C.; Zienkiewicz, O. C.

1985-01-01

Iterative strategies for the solution of indefinite system of equations arising from the mixed finite element method are investigated in this paper with application to linear and nonlinear problems in solid and structural mechanics. The augmented Hu-Washizu form is derived, which is then utilized to construct a family of iterative algorithms using the displacement method as the preconditioner. Two types of iterative algorithms are implemented. Those are: constant metric iterations which does not involve the update of preconditioner; variable metric iterations, in which the inverse of the preconditioning matrix is updated. A series of numerical experiments is conducted to evaluate the numerical performance with application to linear and nonlinear model problems.

High sensitivity of positrons to oxygen vacancies and to copper-oxygen chain disorder in YBa2Cu3O(7-x)

NASA Astrophysics Data System (ADS)

von Stetten, E. C.; Berko, S.; Li, X. S.; Lee, R. R.; Brynestad, J.

1988-05-01

Temperature-dependent positron-electron momentum densities have been studied by two-dimensional angular correlation of annihilation radiation from 10 to 320 K in YBa2Cu3O(7-x) samples. The positron ground-state charge density, computed by the linearized augmented-plane-wave method, indicates that in YBa2Cu3O7 delocalized positrons sample preferentially the linear copper-oxygen chains. Positron localization due to disorder in these chains is invoked to explain the striking differences observed between superconducting (x = about 0.02) and nonsuperconducting (x = about 0.70) samples.

Nonlinear graphene plasmonics

PubMed Central

2017-01-01

The rapid development of graphene has opened up exciting new fields in graphene plasmonics and nonlinear optics. Graphene's unique two-dimensional band structure provides extraordinary linear and nonlinear optical properties, which have led to extreme optical confinement in graphene plasmonics and ultrahigh nonlinear optical coefficients, respectively. The synergy between graphene's linear and nonlinear optical properties gave rise to nonlinear graphene plasmonics, which greatly augments graphene-based nonlinear device performance beyond a billion-fold. This nascent field of research will eventually find far-reaching revolutionary technological applications that require device miniaturization, low power consumption and a broad range of operating wavelengths approaching the far-infrared, such as optical computing, medical instrumentation and security applications. PMID:29118665

Nonlinear graphene plasmonics

NASA Astrophysics Data System (ADS)

Ooi, Kelvin J. A.; Tan, Dawn T. H.

2017-10-01

The rapid development of graphene has opened up exciting new fields in graphene plasmonics and nonlinear optics. Graphene's unique two-dimensional band structure provides extraordinary linear and nonlinear optical properties, which have led to extreme optical confinement in graphene plasmonics and ultrahigh nonlinear optical coefficients, respectively. The synergy between graphene's linear and nonlinear optical properties gave rise to nonlinear graphene plasmonics, which greatly augments graphene-based nonlinear device performance beyond a billion-fold. This nascent field of research will eventually find far-reaching revolutionary technological applications that require device miniaturization, low power consumption and a broad range of operating wavelengths approaching the far-infrared, such as optical computing, medical instrumentation and security applications.

Smart maintenance of riverbanks using a standard data layer and Augmented Reality

NASA Astrophysics Data System (ADS)

Pierdicca, Roberto; Frontoni, Emanuele; Zingaretti, Primo; Mancini, Adriano; Malinverni, Eva Savina; Tassetti, Anna Nora; Marcheggiani, Ernesto; Galli, Andrea

2016-10-01

Linear buffer strips (BS) along watercourses are commonly adopted to reduce run-off, accumulation of bank-top sediments and the leaking of pesticides into fresh-waters, which strongly increase water pollution. However, the monitoring of their conditions is a difficult task because they are scattered over wide rural areas. This work demonstrates the benefits of using a standard data layer and Augmented Reality (AR) in watershed control and outlines the guideline of a novel approach for the health-check of linear BS. We designed a mobile environmental monitoring system for smart maintenance of riverbanks by embedding the AR technology within a Geographical Information System (GIS). From the technological point of view, the system's architecture consists of a cloud-based service for data sharing, using a standard data layer, and of a mobile device provided with a GPS based AR engine for augmented data visualization. The proposed solution aims to ease the overall inspection process by reducing the time required to run a survey. Indeed, ordinary operational survey conditions are usually performed basing the fieldwork on just classical digitized maps. Our application proposes to enrich inspections by superimposing information on the device screen with the same point of view of the camera, providing an intuitive visualization of buffer strip location. This way, the inspection officer can quickly and dynamically access relevant information overlaying geographic features, comments and other contents in real time. The solution has been tested in fieldwork to prove at what extent this cutting-edge technology contributes to an effective monitoring over large territorial settings. The aim is to encourage officers, land managers and practitioners toward more effective monitoring and management practices.

Binary Classification of an Unknown Object through Atmospheric Turbulence Using a Polarimetric Blind-Deconvolution Algorithm Augmented with Adaptive Degree of Linear Polarization Priors

DTIC Science & Technology

2012-03-01

geometry of reflection from a smooth (or mirror-like) surface [27]. In passive polarimetry , the angle of polarization (AoP) provides information about... polarimetry for remote sens- ing applications”. Appl. Opt., 45(22):5453–5469, Aug 2006. URL http://ao.osa.org/abstract.cfm?URI=ao-45-22-5453. 27

Real-time prediction of respiratory motion based on a local dynamic model in an augmented space

NASA Astrophysics Data System (ADS)

Hong, S.-M.; Jung, B.-H.; Ruan, D.

2011-03-01

Motion-adaptive radiotherapy aims to deliver ablative radiation dose to the tumor target with minimal normal tissue exposure, by accounting for real-time target movement. In practice, prediction is usually necessary to compensate for system latency induced by measurement, communication and control. This work focuses on predicting respiratory motion, which is most dominant for thoracic and abdominal tumors. We develop and investigate the use of a local dynamic model in an augmented space, motivated by the observation that respiratory movement exhibits a locally circular pattern in a plane augmented with a delayed axis. By including the angular velocity as part of the system state, the proposed dynamic model effectively captures the natural evolution of respiratory motion. The first-order extended Kalman filter is used to propagate and update the state estimate. The target location is predicted by evaluating the local dynamic model equations at the required prediction length. This method is complementary to existing work in that (1) the local circular motion model characterizes 'turning', overcoming the limitation of linear motion models; (2) it uses a natural state representation including the local angular velocity and updates the state estimate systematically, offering explicit physical interpretations; (3) it relies on a parametric model and is much less data-satiate than the typical adaptive semiparametric or nonparametric method. We tested the performance of the proposed method with ten RPM traces, using the normalized root mean squared difference between the predicted value and the retrospective observation as the error metric. Its performance was compared with predictors based on the linear model, the interacting multiple linear models and the kernel density estimator for various combinations of prediction lengths and observation rates. The local dynamic model based approach provides the best performance for short to medium prediction lengths under relatively low observation rate. Sensitivity analysis indicates its robustness toward the choice of parameters. Its simplicity, robustness and low computation cost makes the proposed local dynamic model an attractive tool for real-time prediction with system latencies below 0.4 s.

Real-time prediction of respiratory motion based on a local dynamic model in an augmented space.

PubMed

Hong, S-M; Jung, B-H; Ruan, D

2011-03-21

Motion-adaptive radiotherapy aims to deliver ablative radiation dose to the tumor target with minimal normal tissue exposure, by accounting for real-time target movement. In practice, prediction is usually necessary to compensate for system latency induced by measurement, communication and control. This work focuses on predicting respiratory motion, which is most dominant for thoracic and abdominal tumors. We develop and investigate the use of a local dynamic model in an augmented space, motivated by the observation that respiratory movement exhibits a locally circular pattern in a plane augmented with a delayed axis. By including the angular velocity as part of the system state, the proposed dynamic model effectively captures the natural evolution of respiratory motion. The first-order extended Kalman filter is used to propagate and update the state estimate. The target location is predicted by evaluating the local dynamic model equations at the required prediction length. This method is complementary to existing work in that (1) the local circular motion model characterizes 'turning', overcoming the limitation of linear motion models; (2) it uses a natural state representation including the local angular velocity and updates the state estimate systematically, offering explicit physical interpretations; (3) it relies on a parametric model and is much less data-satiate than the typical adaptive semiparametric or nonparametric method. We tested the performance of the proposed method with ten RPM traces, using the normalized root mean squared difference between the predicted value and the retrospective observation as the error metric. Its performance was compared with predictors based on the linear model, the interacting multiple linear models and the kernel density estimator for various combinations of prediction lengths and observation rates. The local dynamic model based approach provides the best performance for short to medium prediction lengths under relatively low observation rate. Sensitivity analysis indicates its robustness toward the choice of parameters. Its simplicity, robustness and low computation cost makes the proposed local dynamic model an attractive tool for real-time prediction with system latencies below 0.4 s.

Quantum Mechanical Predictions Of Energetic Materials: When Good Theories Go Bad

DTIC Science & Technology

2008-12-01

pressures. The systems studied were nitromethane, 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane ( HMX ), cyclotrimethylenetrinitramine ( RDX ...degrees of compression. The systems are RDX , HMX , CL-20, nitromethane, PETN, and TATB. The GGA DFT Perdew-Burke-Ernzerhof (PBE) [Perdew et al., 1996...nitromethane, HMX , RDX and CL-20). At higher degrees of compression, planewave kinetic energy cut- offs (Ecut) were restricted to either 396 eV and/or

A new orthosis reduces pain and mechanical forces in prone position in women with augmented or natural breast tissue: a pilot study.

PubMed

Armstrong, Simon; Ried, Karin; Sali, Avni; McLaughlin, Patrick

2013-07-01

Breast augmentation, post-mastectomy patients as well as some women with natural breast tissue, and lactating, women often experience discomfort in prone activities. Our study, for the first time, examines pain levels, mechanical force and peak pressure in natural, reconstructed and augmented breast tissues with and without a new orthosis designed for reduction of displacement, compression and loading forces through the breast tissue during prone activities. Twelve females with natural, lactating or augmented breast tissue, and cup-sizes C-F volunteered for the study. Pain perception was measured using an 11-point visual-analogue-scale without and with different sizes/textures of the orthosis. Magnetic-Resonance-Imaging captured segmental transverse and para-sagittal mid-breast views, and provided linear measurements of breast tissue displacement and deformation. Capacitance-pliance® sensorstrips were used to measure force and pressure between the breast tissue and the surface of a standard treatment table. Measurements were taken whilst the participants were load bearing in prone positions with and without the orthosis. The new orthosis significantly reduced pain and mechanical forces in participants with natural or augmented breast tissue with cup-sizes C-F. Larger orthotic sizes were correlated with greater reduction in pain and mechanical forces, with all participants reporting no pain with the largest size orthotic. A size-3 orthotic decreased load on the breast tissue by 82% and reduced peak pressure by 42%. The same orthotic decreased medio-lateral spread of breast tissue and implant whilst increasing height. The new orthosis significantly reduced pain and mechanical forces in all women with natural or augmented tissues. Results are of clinical significance, as reduced mechanical forces are associated with greater comfort and reduced pressure and displacement which may lower the probability of breast implant complication. In clinical settings the orthosis is recommended for all augmentation patients when undergoing prone treatment by therapists and clinicians for improved comfort and safety. Copyright © 2013 British Association of Plastic, Reconstructive and Aesthetic Surgeons. Published by Elsevier Ltd. All rights reserved.

2D non-separable linear canonical transform (2D-NS-LCT) based cryptography

NASA Astrophysics Data System (ADS)

Zhao, Liang; Muniraj, Inbarasan; Healy, John J.; Malallah, Ra'ed; Cui, Xiao-Guang; Ryle, James P.; Sheridan, John T.

2017-05-01

The 2D non-separable linear canonical transform (2D-NS-LCT) can describe a variety of paraxial optical systems. Digital algorithms to numerically evaluate the 2D-NS-LCTs are not only important in modeling the light field propagations but also of interest in various signal processing based applications, for instance optical encryption. Therefore, in this paper, for the first time, a 2D-NS-LCT based optical Double-random- Phase-Encryption (DRPE) system is proposed which offers encrypting information in multiple degrees of freedom. Compared with the traditional systems, i.e. (i) Fourier transform (FT); (ii) Fresnel transform (FST); (iii) Fractional Fourier transform (FRT); and (iv) Linear Canonical transform (LCT), based DRPE systems, the proposed system is more secure and robust as it encrypts the data with more degrees of freedom with an augmented key-space.

In-Flight Suppression of an Unstable F/A-18 Structural Mode Using the Space Launch System Adaptive Augmenting Control System

NASA Technical Reports Server (NTRS)

VanZwieten, Tannen S.; Gilligan, Eric T.; Wall, John H.; Miller, Christopher J.; Hanson, Curtis E.; Orr, Jeb S.

2015-01-01

NASA's Space Launch System (SLS) Flight Control System (FCS) includes an Adaptive Augmenting Control (AAC) component which employs a multiplicative gain update law to enhance the performance and robustness of the baseline control system for extreme off-nominal scenarios. The SLS FCS algorithm including AAC has been flight tested utilizing a specially outfitted F/A-18 fighter jet in which the pitch axis control of the aircraft was performed by a Non-linear Dynamic Inversion (NDI) controller, SLS reference models, and the SLS flight software prototype. This paper describes test cases from the research flight campaign in which the fundamental F/A-18 airframe structural mode was identified using post-flight frequency-domain reconstruction, amplified to result in closed loop instability, and suppressed in-flight by the SLS adaptive control system.

An Augmented Lagrangian Filter Method for Real-Time Embedded Optimization

DOE PAGES

Chiang, Nai -Yuan; Huang, Rui; Zavala, Victor M.

2017-04-17

We present a filter line-search algorithm for nonconvex continuous optimization that combines an augmented Lagrangian function and a constraint violation metric to accept and reject steps. The approach is motivated by real-time optimization applications that need to be executed on embedded computing platforms with limited memory and processor speeds. The proposed method enables primal–dual regularization of the linear algebra system that in turn permits the use of solution strategies with lower computing overheads. We prove that the proposed algorithm is globally convergent and we demonstrate the developments using a nonconvex real-time optimization application for a building heating, ventilation, and airmore » conditioning system. Our numerical tests are performed on a standard processor and on an embedded platform. Lastly, we demonstrate that the approach reduces solution times by a factor of over 1000.« less

An Augmented Lagrangian Filter Method for Real-Time Embedded Optimization

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

Chiang, Nai -Yuan; Huang, Rui; Zavala, Victor M.

We present a filter line-search algorithm for nonconvex continuous optimization that combines an augmented Lagrangian function and a constraint violation metric to accept and reject steps. The approach is motivated by real-time optimization applications that need to be executed on embedded computing platforms with limited memory and processor speeds. The proposed method enables primal–dual regularization of the linear algebra system that in turn permits the use of solution strategies with lower computing overheads. We prove that the proposed algorithm is globally convergent and we demonstrate the developments using a nonconvex real-time optimization application for a building heating, ventilation, and airmore » conditioning system. Our numerical tests are performed on a standard processor and on an embedded platform. Lastly, we demonstrate that the approach reduces solution times by a factor of over 1000.« less

Analysis of the Westland Data Set

NASA Technical Reports Server (NTRS)

Wen, Fang; Willett, Peter; Deb, Somnath

2001-01-01

The "Westland" set of empirical accelerometer helicopter data with seeded and labeled faults is analyzed with the aim of condition monitoring. The autoregressive (AR) coefficients from a simple linear model encapsulate a great deal of information in a relatively few measurements; and it has also been found that augmentation of these by harmonic and other parameters call improve classification significantly. Several techniques have been explored, among these restricted Coulomb energy (RCE) networks, learning vector quantization (LVQ), Gaussian mixture classifiers and decision trees. A problem with these approaches, and in common with many classification paradigms, is that augmentation of the feature dimension can degrade classification ability. Thus, we also introduce the Bayesian data reduction algorithm (BDRA), which imposes a Dirichlet prior oil training data and is thus able to quantify probability of error in all exact manner, such that features may be discarded or coarsened appropriately.

Antiwindup analysis and design approaches for MIMO systems

NASA Technical Reports Server (NTRS)

Marcopoli, Vincent R.; Phillips, Stephen M.

1994-01-01

Performance degradation of multiple-input multiple-output (MIMO) control systems having limited actuators is often handled by augmenting the controller with an antiwindup mechanism, which attempts to maintain system performance when limits are encountered. The goals of this paper are: (1) To develop a method to analyze antiwindup systems to determine precisely what stability and performance degradation is incurred under limited conditions. It is shown that by reformulating limited actuator commands as resulting from multiplicative perturbations to the corresponding controller requests, mu-analysis tools can be utilized to obtain quantitative measures of stability and performance degradation. (2) To propose a linear, time invariant (LTI) criterion on which to base the antiwindup design. These analysis and design methods are illustrated through the evaluation of two competing antiwindup schemes augmenting the controller of a Short Take-Off and Vertical Landing (STOVL) aircraft in transition flight.

Antiwindup analysis and design approaches for MIMO systems

NASA Technical Reports Server (NTRS)

Marcopoli, Vincent R.; Phillips, Stephen M.

1993-01-01

Performance degradation of multiple-input multiple-output (MIMO) control systems having limited actuators is often handled by augmenting the controller with an antiwindup mechanism, which attempts to maintain system performance when limits are encountered. The goals of this paper are: 1) to develop a method to analyze antiwindup systems to determine precisely what stability and performance degradation is incurred under limited conditions. It is shown that by reformulating limited actuator commands as resulting from multiplicative perturbations to the corresponding controller requests, mu-analysis tools can be utilized to obtain quantitative measures of stability and performance degradation. 2) To propose a linear, time invariant (LTI) criterion on which to base the antiwindup design. These analysis and design methods are illustrated through the evaluation of two competing antiwindup schemes augmenting the controller of a Short Take-Off and Vertical Landing (STOVL) aircraft in transition flight.

Realizable optimal control for a remotely piloted research vehicle. [stability augmentation

NASA Technical Reports Server (NTRS)

Dunn, H. J.

1980-01-01

The design of a control system using the linear-quadratic regulator (LQR) control law theory for time invariant systems in conjunction with an incremental gradient procedure is presented. The incremental gradient technique reduces the full-state feedback controller design, generated by the LQR algorithm, to a realizable design. With a realizable controller, the feedback gains are based only on the available system outputs instead of being based on the full-state outputs. The design is for a remotely piloted research vehicle (RPRV) stability augmentation system. The design includes methods for accounting for noisy measurements, discrete controls with zero-order-hold outputs, and computational delay errors. Results from simulation studies of the response of the RPRV to a step in the elevator and frequency analysis techniques are included to illustrate these abnormalities and their influence on the controller design.

Electronic structure of Pt-substituted clathrate silicides Ba{sub 8}Pt{sub x}Si{sub 46–x}(x = 4–6)

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

Borshch, N. A., E-mail: n.a.borshch@ya.ru

The results of calculation of the electronic structure of Si-based Pt-substituted clathrates are reported. Calculation is carried out by the linearized-augmented-plane-wave method. The effect of the number of substitutions and their crystallographic position in the unit cell on the electron-energy spectrum and the electronic properties of Pt-substituted clathrates is analyzed.

Active vibration damping of the Space Shuttle remote manipulator system

NASA Technical Reports Server (NTRS)

Scott, Michael A.; Gilbert, Michael G.; Demeo, Martha E.

1991-01-01

The feasibility of providing active damping augmentation of the Space Shuttle Remote Manipulator System (RMS) following normal payload handling operations is investigated. The approach used in the analysis is described, and the results for both linear and nonlinear performance analysis of candidate laws are presented, demonstrating that significant improvement in the RMS dynamic response can be achieved through active control using measured RMS tip acceleration data for feedback.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

NASA Astrophysics Data System (ADS)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Augmented reality with image registration, vision correction and sunlight readability via liquid crystal devices.

PubMed

Wang, Yu-Jen; Chen, Po-Ju; Liang, Xiao; Lin, Yi-Hsin

2017-03-27

Augmented reality (AR), which use computer-aided projected information to augment our sense, has important impact on human life, especially for the elder people. However, there are three major challenges regarding the optical system in the AR system, which are registration, vision correction, and readability under strong ambient light. Here, we solve three challenges simultaneously for the first time using two liquid crystal (LC) lenses and polarizer-free attenuator integrated in optical-see-through AR system. One of the LC lens is used to electrically adjust the position of the projected virtual image which is so-called registration. The other LC lens with larger aperture and polarization independent characteristic is in charge of vision correction, such as myopia and presbyopia. The linearity of lens powers of two LC lenses is also discussed. The readability of virtual images under strong ambient light is solved by electrically switchable transmittance of the LC attenuator originating from light scattering and light absorption. The concept demonstrated in this paper could be further extended to other electro-optical devices as long as the devices exhibit the capability of phase modulations and amplitude modulations.

Variational formulation for dissipative continua and an incremental J-integral

NASA Astrophysics Data System (ADS)

Rahaman, Md. Masiur; Dhas, Bensingh; Roy, D.; Reddy, J. N.

2018-01-01

Our aim is to rationally formulate a proper variational principle for dissipative (viscoplastic) solids in the presence of inertia forces. As a first step, a consistent linearization of the governing nonlinear partial differential equations (PDEs) is carried out. An additional set of complementary (adjoint) equations is then formed to recover an underlying variational structure for the augmented system of linearized balance laws. This makes it possible to introduce an incremental Lagrangian such that the linearized PDEs, including the complementary equations, become the Euler-Lagrange equations. Continuous groups of symmetries of the linearized PDEs are computed and an analysis is undertaken to identify the variational groups of symmetries of the linearized dissipative system. Application of Noether's theorem leads to the conservation laws (conserved currents) of motion corresponding to the variational symmetries. As a specific outcome, we exploit translational symmetries of the functional in the material space and recover, via Noether's theorem, an incremental J-integral for viscoplastic solids in the presence of inertia forces. Numerical demonstrations are provided through a two-dimensional plane strain numerical simulation of a compact tension specimen of annealed mild steel under dynamic loading.

Control logic to track the outputs of a command generator or randomly forced target

NASA Technical Reports Server (NTRS)

Trankle, T. L.; Bryson, A. E., Jr.

1977-01-01

A procedure is presented for synthesizing time-invariant control logic to cause the outputs of a linear plant to track the outputs of an unforced (or randomly forced) linear dynamic system. The control logic uses feed-forward of the reference system state variables and feedback of the plant state variables. The feed-forward gains are obtained from the solution of a linear algebraic matrix equation of the Liapunov type. The feedback gains are the usual regulator gains, determined to stabilize (or augment the stability of) the plant, possibly including integral control. The method is applied here to the design of control logic for a second-order servomechanism to follow a linearly increasing (ramp) signal, an unstable third-order system with two controls to track two separate ramp signals, and a sixth-order system with two controls to track a constant signal and an exponentially decreasing signal (aircraft landing-flare or glide-slope-capture with constant velocity).

Optimization of cutting parameters for machining time in turning process

NASA Astrophysics Data System (ADS)

Mavliutov, A. R.; Zlotnikov, E. G.

2018-03-01

This paper describes the most effective methods for nonlinear constraint optimization of cutting parameters in the turning process. Among them are Linearization Programming Method with Dual-Simplex algorithm, Interior Point method, and Augmented Lagrangian Genetic Algorithm (ALGA). Every each of them is tested on an actual example – the minimization of production rate in turning process. The computation was conducted in the MATLAB environment. The comparative results obtained from the application of these methods show: The optimal value of the linearized objective and the original function are the same. ALGA gives sufficiently accurate values, however, when the algorithm uses the Hybrid function with Interior Point algorithm, the resulted values have the maximal accuracy.

Assessment of the computational uncertainty of temperature rise and SAR in the eyes and brain under far-field exposure from 1 to 10 GHz

NASA Astrophysics Data System (ADS)

Laakso, Ilkka

2009-06-01

This paper presents finite-difference time-domain (FDTD) calculations of specific absorption rate (SAR) values in the head under plane-wave exposure from 1 to 10 GHz using a resolution of 0.5 mm in adult male and female voxel models. Temperature rise due to the power absorption is calculated by the bioheat equation using a multigrid method solver. The computational accuracy is investigated by repeating the calculations with resolutions of 1 mm and 2 mm and comparing the results. Cubically averaged 10 g SAR in the eyes and brain and eye-averaged SAR are calculated and compared to the corresponding temperature rise as well as the recommended limits for exposure. The results suggest that 2 mm resolution should only be used for frequencies smaller than 2.5 GHz, and 1 mm resolution only under 5 GHz. Morphological differences in models seemed to be an important cause of variation: differences in results between the two different models were usually larger than the computational error due to the grid resolution, and larger than the difference between the results for open and closed eyes. Limiting the incident plane-wave power density to smaller than 100 W m-2 was sufficient for ensuring that the temperature rise in the eyes and brain were less than 1 °C in the whole frequency range.

A globally convergent LCL method for nonlinear optimization.

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

Friedlander, M. P.; Saunders, M. A.; Mathematics and Computer Science

2005-01-01

For optimization problems with nonlinear constraints, linearly constrained Lagrangian (LCL) methods solve a sequence of subproblems of the form 'minimize an augmented Lagrangian function subject to linearized constraints.' Such methods converge rapidly near a solution but may not be reliable from arbitrary starting points. Nevertheless, the well-known software package MINOS has proved effective on many large problems. Its success motivates us to derive a related LCL algorithm that possesses three important properties: it is globally convergent, the subproblem constraints are always feasible, and the subproblems may be solved inexactly. The new algorithm has been implemented in Matlab, with an optionmore » to use either MINOS or SNOPT (Fortran codes) to solve the linearly constrained subproblems. Only first derivatives are required. We present numerical results on a subset of the COPS, HS, and CUTE test problems, which include many large examples. The results demonstrate the robustness and efficiency of the stabilized LCL procedure.« less

Fault detection for singular switched linear systems with multiple time-varying delay in finite frequency domain

NASA Astrophysics Data System (ADS)

Zhai, Ding; Lu, Anyang; Li, Jinghao; Zhang, Qingling

2016-10-01

This paper deals with the problem of the fault detection (FD) for continuous-time singular switched linear systems with multiple time-varying delay. In this paper, the actuator fault is considered. Besides, the systems faults and unknown disturbances are assumed in known frequency domains. Some finite frequency performance indices are initially introduced to design the switched FD filters which ensure that the filtering augmented systems under switching signal with average dwell time are exponentially admissible and guarantee the fault input sensitivity and disturbance robustness. By developing generalised Kalman-Yakubovic-Popov lemma and using Parseval's theorem and Fourier transform, finite frequency delay-dependent sufficient conditions for the existence of such a filter which can guarantee the finite-frequency H- and H∞ performance are derived and formulated in terms of linear matrix inequalities. Four examples are provided to illustrate the effectiveness of the proposed finite frequency method.

Electron-positron momentum density in Tl 2Ba 2CuO 6

NASA Astrophysics Data System (ADS)

Barbiellini, B.; Gauthier, M.; Hoffmann, L.; Jarlborg, T.; Manuel, A. A.; Massidda, S.; Peter, M.; Triscone, G.

1994-08-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor Tl 2Ba 2CuO 6, together with some preliminary two-dimensional angular correlation of the annihilation radiation (2D-ACAR) measurements. The calculations are based on the first-principles electronic structure obtained using the full-potential linearized augmented plane wave (FLAPW) and the linear muffin-tin orbital (LMTO) methods. We also use a linear combination of the atomic orbitals-molecular orbital method (LCAO-MO) to discuss orbital contributions to the anisotropies. Some agreement between calculated and measured 2D-ACAR anisotropies encourage sample improvement for further Fermi surface investigations. Indeed, our results indicate a non-negligle overlap of the positron wave function with the CuOo 2 plane electrons. Therefore, this compound may be well suited for investigating the relevant CuO 2 Fermi surface by 2D-ACAR.

Charge-density-shear-moduli relationships in aluminum-lithium alloys.

PubMed

Eberhart, M

2001-11-12

Using the first principles full-potential linear-augmented-Slater-type orbital technique, the energies and charge densities of aluminum and aluminum-lithium supercells have been computed. The experimentally observed increase in aluminum's shear moduli upon alloying with lithium is argued to be the result of predictable changes to aluminum's total charge density, suggesting that simple rules may allow the alloy designer to predict the effects of dilute substitutional elements on alloy elastic response.

In-Flight Suppression of a Destabilized F/A-18 Structural Mode Using the Space Launch System Adaptive Augmenting Control System

NASA Technical Reports Server (NTRS)

Wall, John H.; VanZwieten, Tannen S.; Gilligan, Eric T.; Miller, Christopher J.; Hanson, Curtis E.; Orr, Jeb S.

2015-01-01

NASA's Space Launch System (SLS) Flight Control System (FCS) includes an Adaptive Augmenting Control (AAC) component which employs a multiplicative gain update law to enhance the performance and robustness of the baseline control system for extreme off nominal scenarios. The SLS FCS algorithm including AAC has been flight tested utilizing a specially outfitted F/A-18 fighter jet in which the pitch axis control of the aircraft was performed by a Non-linear Dynamic Inversion (NDI) controller, SLS reference models, and the SLS flight software prototype. This paper describes test cases from the research flight campaign in which the fundamental F/A-18 airframe structural mode was identified using frequency-domain reconstruction of flight data, amplified to result in closed loop instability, and suppressed in-flight by the SLS adaptive control system.

Engine Yaw Augmentation for Hybrid-Wing-Body Aircraft via Optimal Control Allocation Techniques

NASA Technical Reports Server (NTRS)

Taylor, Brian R.; Yoo, Seung Yeun

2011-01-01

Asymmetric engine thrust was implemented in a hybrid-wing-body non-linear simulation to reduce the amount of aerodynamic surface deflection required for yaw stability and control. Hybrid-wing-body aircraft are especially susceptible to yaw surface deflection due to their decreased bare airframe yaw stability resulting from the lack of a large vertical tail aft of the center of gravity. Reduced surface deflection, especially for trim during cruise flight, could reduce the fuel consumption of future aircraft. Designed as an add-on, optimal control allocation techniques were used to create a control law that tracks total thrust and yaw moment commands with an emphasis on not degrading the baseline system. Implementation of engine yaw augmentation is shown and feasibility is demonstrated in simulation with a potential drag reduction of 2 to 4 percent. Future flight tests are planned to demonstrate feasibility in a flight environment.

Inverse sequential procedures for the monitoring of time series

NASA Technical Reports Server (NTRS)

Radok, Uwe; Brown, Timothy

1993-01-01

Climate changes traditionally have been detected from long series of observations and long after they happened. The 'inverse sequential' monitoring procedure is designed to detect changes as soon as they occur. Frequency distribution parameters are estimated both from the most recent existing set of observations and from the same set augmented by 1,2,...j new observations. Individual-value probability products ('likelihoods') are then calculated which yield probabilities for erroneously accepting the existing parameter(s) as valid for the augmented data set and vice versa. A parameter change is signaled when these probabilities (or a more convenient and robust compound 'no change' probability) show a progressive decrease. New parameters are then estimated from the new observations alone to restart the procedure. The detailed algebra is developed and tested for Gaussian means and variances, Poisson and chi-square means, and linear or exponential trends; a comprehensive and interactive Fortran program is provided in the appendix.

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

Unseren, M.A.

A general framework for solving the dynamic load distribution when two manipulators hold a rigid object is proposed. The underspecified problem of solving for the contact forces and torques based on the object`s equations of motion is transformed into a well specified problem. This is accomplished by augmenting the object`s equations of motion with additional equations which relate a new vector variable quantifying the internal contact force and torque degrees of freedom (DOF) as a linear function of the contact forces and torques. The resulting augmented system yields a well specified solution for the contact forces and torques in whichmore » they are separated into their motion inducing and internal components. A particular solution is suggested which enables the designer to conveniently specify what portion of the payload`s mass each manipulator is to bear. It is also shown that the results of the previous work are just a special case of the general load distribution framework described here.« less

Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus

NASA Astrophysics Data System (ADS)

Errico, Leonardo A.; Rentería, Mario; Petrilli, Helena M.

2007-04-01

We perform an ab initio study of the electric field gradient (EFG) at the nucleus of Cd impurities at substitutional Sn sites in crystalline SnO. The full-potential linearized-augmented plane wave and the projector augmented wave methods used here allow us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach in a state-of-the-art way. Effects of the impurity charge state on the electronic and structural properties are also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probe ground-state properties such as the charge density. We show that the EFG is very sensitive to structural relaxations induced by the impurity. Our theoretical predictions are compared with available experimental results.

Beam steering for virtual/augmented reality displays with a cycloidal diffractive waveplate.

PubMed

Chen, Haiwei; Weng, Yishi; Xu, Daming; Tabiryan, Nelson V; Wu, Shin-Tson

2016-04-04

We proposed a switchable beam steering device with cycloidal diffractive waveplate (CDW) for eye tracking in a virtual reality (VR) or augmented reality (AR) display system. Such a CDW diffracts the incident circularly polarized light to the first order with over 95% efficiency. To convert the input linearly polarized light to right-handed or left-handed circular polarization, we developed a broadband polarization switch consisting of a twisted nematic liquid crystal cell and an achromatic quarter-wave retardation film. By cascading 2-3 CDWs together, multiple diffraction angles can be achieved. To suppress the color dispersion, we proposed two approaches to obtain the same diffraction angle for red, green, and blue LEDs-based full color displays. Our device exhibits several advantages, such as high diffraction efficiency, fast response time, low power consumption, and low cost. It holds promise for the emerging VR/AR displays.

Roothaan approach in the thermodynamic limit

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

Gutierrez, G.; Plastino, A.

1982-02-01

A systematic method for the solution of the Hartree-Fock equations in the thermodynamic limit is presented. The approach is seen to be a natural extension of the one usually employed in the finite-fermion case, i.e., that developed by Roothaan. The new techniques developed here are applied, as an example, to neutron matter, employing the so-called V/sub 1/ Bethe homework potential. The results obtained are, by far, superior to those that the ordinary plane-wave Hartree-Fock theory yields.

Geometrical optics in the near field: local plane-interface approach with evanescent waves.

PubMed

Bose, Gaurav; Hyvärinen, Heikki J; Tervo, Jani; Turunen, Jari

2015-01-12

We show that geometrical models may provide useful information on light propagation in wavelength-scale structures even if evanescent fields are present. We apply a so-called local plane-wave and local plane-interface methods to study a geometry that resembles a scanning near-field microscope. We show that fair agreement between the geometrical approach and rigorous electromagnetic theory can be achieved in the case where evanescent waves are required to predict any transmission through the structure.

Performance evaluation of a bigrating as a beam splitter.

PubMed

Hwang, R B; Peng, S T

1997-04-01

The design of a bigrating for use as a beam splitter is presented. It is based on a rigorous formulation of plane-wave scattering by a bigrating that is composed of two individual gratings oriented in different directions. Numerical results are carried out to optimize the design of a bigrating to perform 1 x 4 beam splitting in two dimensions and to examine its fabrication and operation tolerances. It is found that a bigrating can be designed to perform two functions: beam splitting and polarization purification.

Nonlinear propagation of electromagnetic waves in negative-refraction-index composite materials.

PubMed

Kourakis, I; Shukla, P K

2005-07-01

We investigate the nonlinear propagation of electromagnetic waves in left-handed materials. For this purpose, we consider a set of coupled nonlinear Schrödinger (CNLS) equations, which govern the dynamics of coupled electric and magnetic field envelopes. The CNLS equations are used to obtain a nonlinear dispersion, which depicts the modulational stability profile of the coupled plane-wave solutions in left-handed materials. An exact (in)stability criterion for modulational interactions is derived, and analytical expressions for the instability growth rate are obtained.

Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

DOE PAGES

Boschen, Jeffery S.; Lee, Jiyoung; Windus, Theresa L.; ...

2016-04-21

We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of ~300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew–Burke–Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.

Multilayer Volume Holographic Optical Memory

NASA Technical Reports Server (NTRS)

Markov, Vladimir; Millerd, James; Trolinger, James; Norrie, Mark; Downie, John; Timucin, Dogan; Lau, Sonie (Technical Monitor)

1998-01-01

We demonstrate a scheme for volume holographic storage based on the features of shift selectivity of a speckle reference wave hologram. The proposed recording method allows more efficient use of the recording medium and increases the storage density in comparison with spherical or plane-wave reference beams. Experimental results of multiple hologram storage and replay in a photorefractive crystal of iron-doped lithium niobate are presented. The mechanism of lateral and longitudinal shift selectivity are described theoretically and shown to agree with experimental measurements.

Exciting surface plasmon polaritons in the Kretschmann configuration by a light beam

NASA Astrophysics Data System (ADS)

Vinogradov, A. P.; Dorofeenko, A. V.; Pukhov, A. A.; Lisyansky, A. A.

2018-06-01

We consider exciting surface plasmon polaritons in the Kretschmann configuration. Contrary to common belief, we show that a plane-wave incident at an angle greater than the angle of total internal reflection does not excite surface plasmon polaritons. These excitations do arise, however, if the incident light forms a narrow beam composed of an infinite number of plane waves. The surface plasmon polariton is formed at the geometrical edge of the beam as a result of interference of reflected plane waves.

Electron-Impact Cross Sections for Dipole- and Spin-Allowed Excitations of Hydrogen, Helium, and Lithium.

PubMed

Stone, Philip M; Kim, Yong-Ki; Desclaux, J P

2002-01-01

Electron-impact excitation cross sections are presented for the dipole- and spin allowed transitions from the ground states to the np (2)P states for hydrogen and lithium, and to the 1snp (1)P states for helium, n = 2 through 10. Two scaling formulas developed earlier by Kim [Phys. Rev. A 64, 032713 (2001)] for plane-wave Born cross sections are used. The scaled Born cross sections are in excellent agreement with available theoretical and experimental data.

Characterizing optical chirality

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

Bliokh, Konstantin Y.; Advanced Science Institute, RIKEN, Wako-shi, Saitama 351-0198; Nori, Franco

We examine the recently introduced measure of chirality of a monochromatic optical field [Y. Tang and A. E. Cohen, Phys. Rev. Lett. 104, 163901 (2010)] using the momentum (plane-wave) representation and helicity basis. Our analysis clarifies the physical meaning of the measure of chirality and unveils its close relation to the polarization helicity, spin angular momentum, energy density, and Poynting energy flow. We derive the operators of the optical chirality and of the corresponding chiral momentum, which acquire remarkably simple forms in the helicity representation.

Ultrafast Ultrasound Imaging With Cascaded Dual-Polarity Waves.

PubMed

Zhang, Yang; Guo, Yuexin; Lee, Wei-Ning

2018-04-01

Ultrafast ultrasound imaging using plane or diverging waves, instead of focused beams, has advanced greatly the development of novel ultrasound imaging methods for evaluating tissue functions beyond anatomical information. However, the sonographic signal-to-noise ratio (SNR) of ultrafast imaging remains limited due to the lack of transmission focusing, and thus insufficient acoustic energy delivery. We hereby propose a new ultrafast ultrasound imaging methodology with cascaded dual-polarity waves (CDWs), which consists of a pulse train with positive and negative polarities. A new coding scheme and a corresponding linear decoding process were thereby designed to obtain the recovered signals with increased amplitude, thus increasing the SNR without sacrificing the frame rate. The newly designed CDW ultrafast ultrasound imaging technique achieved higher quality B-mode images than coherent plane-wave compounding (CPWC) and multiplane wave (MW) imaging in a calibration phantom, ex vivo pork belly, and in vivo human back muscle. CDW imaging shows a significant improvement in the SNR (10.71 dB versus CPWC and 7.62 dB versus MW), penetration depth (36.94% versus CPWC and 35.14% versus MW), and contrast ratio in deep regions (5.97 dB versus CPWC and 5.05 dB versus MW) without compromising other image quality metrics, such as spatial resolution and frame rate. The enhanced image qualities and ultrafast frame rates offered by CDW imaging beget great potential for various novel imaging applications.

Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

NASA Astrophysics Data System (ADS)

Ertürk, Esra; Gürel, Tanju

2018-05-01

We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Grüneisen parameters, and total and partial phonon density of states are also discussed. Mode Grüneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm-1 for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm-1.

Improved methods in neural network-based adaptive output feedback control, with applications to flight control

NASA Astrophysics Data System (ADS)

Kim, Nakwan

Utilizing the universal approximation property of neural networks, we develop several novel approaches to neural network-based adaptive output feedback control of nonlinear systems, and illustrate these approaches for several flight control applications. In particular, we address the problem of non-affine systems and eliminate the fixed point assumption present in earlier work. All of the stability proofs are carried out in a form that eliminates an algebraic loop in the neural network implementation. An approximate input/output feedback linearizing controller is augmented with a neural network using input/output sequences of the uncertain system. These approaches permit adaptation to both parametric uncertainty and unmodeled dynamics. All physical systems also have control position and rate limits, which may either deteriorate performance or cause instability for a sufficiently high control bandwidth. Here we apply a method for protecting an adaptive process from the effects of input saturation and time delays, known as "pseudo control hedging". This method was originally developed for the state feedback case, and we provide a stability analysis that extends its domain of applicability to the case of output feedback. The approach is illustrated by the design of a pitch-attitude flight control system for a linearized model of an R-50 experimental helicopter, and by the design of a pitch-rate control system for a 58-state model of a flexible aircraft consisting of rigid body dynamics coupled with actuator and flexible modes. A new approach to augmentation of an existing linear controller is introduced. It is especially useful when there is limited information concerning the plant model, and the existing controller. The approach is applied to the design of an adaptive autopilot for a guided munition. Design of a neural network adaptive control that ensures asymptotically stable tracking performance is also addressed.

Modal control of an unstable periodic orbit

NASA Astrophysics Data System (ADS)

Wiesel, W.; Shelton, W.

1983-03-01

Floquet theory is applied to the problem of designing a control system for a satellite in an unstable periodic orbit. Expansion about a periodic orbit produces a time-periodic linear system, which is augmented by a time-periodic control term. It is shown that this can be done such that (1) the application of control produces only inertial accelerations, (2) positive real Poincareexponents are shifted into the left half-plane, and (3) the shift of the exponent is linear with control gain. These developments are applied to an unstable orbit near the earth-moon L(3) point pertubed by the sun. Finally, it is shown that the control theory can be extended to include first order perturbations about the periodic orbit without increase in control cost.

Modal control of an unstable periodic orbit

NASA Technical Reports Server (NTRS)

Wiesel, W.; Shelton, W.

1983-01-01

Floquet theory is applied to the problem of designing a control system for a satellite in an unstable periodic orbit. Expansion about a periodic orbit produces a time-periodic linear system, which is augmented by a time-periodic control term. It is shown that this can be done such that (1) the application of control produces only inertial accelerations, (2) positive real Poincareexponents are shifted into the left half-plane, and (3) the shift of the exponent is linear with control gain. These developments are applied to an unstable orbit near the earth-moon L(3) point pertubed by the sun. Finally, it is shown that the control theory can be extended to include first order perturbations about the periodic orbit without increase in control cost.

Augmented Cognitive Behavioral Therapy for Poststroke Depressive Symptoms: A Randomized Controlled Trial.

PubMed

Kootker, Joyce A; Rasquin, Sascha M C; Lem, Frederik C; van Heugten, Caroline M; Fasotti, Luciano; Geurts, Alexander C H

2017-04-01

To evaluate the effectiveness of individually tailored cognitive behavioral therapy (CBT) for reducing depressive symptoms with or without anxiety poststroke. Multicenter, assessor-blinded, randomized controlled trial. Ambulatory rehabilitation setting. Patients who had a Hospital Anxiety and Depression Scale-depression subscale (HADS-D) score >7 at least 3 months poststroke (N=61). Participants were randomly allocated to either augmented CBT or computerized cognitive training (CCT). The CBT intervention was based on the principles of recognizing, registering, and altering negative thoughts and cognitions. CBT was augmented with goal-directed real-life activity training given by an occupational or movement therapist. HADS-D was the primary outcome, and measures of participation and quality of life were secondary outcomes. Outcome measurements were performed at baseline, immediately posttreatment, and at 4- and 8-month follow-up. Analysis was performed with linear mixed models using group (CBT vs CCT) as the between-subjects factor and time (4 assessments) as the within-subjects factor. Mixed model analyses showed a significant and persistent time effect for HADS-D (mean difference, -4.6; 95% confidence interval, -5.7 to -3.6; P<.001) and for participation and quality of life in both groups. There was no significant group × time effect for any of the outcome measures. Our augmented CBT intervention was not superior to CCT for the treatment of mood disorders after stroke. Future studies should determine whether both interventions are better than natural history. Copyright © 2016 American Congress of Rehabilitation Medicine. Published by Elsevier Inc. All rights reserved.

Adsorptive immobilization of a Pseudomonas strain on solid carriers for augmented decolourization in a chemostat bioreactor.

PubMed

Tse, Siu-Wah; Yu, Jian

2003-08-01

Pseudomonas GM3, a highly efficient strain in cleavage of azo bonds of synthetic dyes under anoxic conditions, was immobilized via adsorption on two types of carriers, porous glass beads and solid PVA particles. The cells were cultivated in a nutrient medium, adsorbed on sterile carriers, stabilized as biofilms in repeated batch cultures, and introduced into a chemostat activated sludge reactor for augmented decolourization. The microbial cells were quickly adsorbed and fixed on the PVA surface, compared to a slow and linear immobilization on the glass surface. The porous structure of glass beads provided shelter for the embedded cells, giving a high biomass loading or thick biofilm (13.3 mg VS ml-1 carrier) in comparison with PVA particles (4.8 mg VS ml-1 carrier), but the mass transfer of substrate in the biofilm became a significant limiting factorin the thicker biofilms (effectiveness factor eta = 0.31). The microbial decolourization rate per volume of carriers was 0.15 and 0.17 mg dye ml-1 of glass beads and PVA particles, respectively. In augmented decomposition of a recalcitrant azo dye (60 mg l-1), the immobilized Pseudomonas cells in porous glass beads gave a stable decolourization efficiency (80-81%), but cells fixed on solid PVA particles showed an initial high colour removal of 90% which then declined to a stable removal efficiency of 81%. In both cases, the colour removal efficiency of the chemostat bioreactor was increased from < 10% by an activated sludge to approximately 80% by the augmented system.

Open and Filled Hole Static Tensile Strength Characterization of Metal Matrix Composite SCS-9/Beta21s.

DTIC Science & Technology

1992-12-01

Augmentation Program (28) state that for filled hole tensile testing of MMCs the tolerance between the pin diameter and hole diameter must not exceed .0254...Acetate replication, metallography, and fractography will be used in conjunction with analytical methods to define the aforementioned material... fractography that this bi-linear response is due to the release of residual stresses and interfacial failures of the off-axis plies and not micro

Movement augmentation to evaluate human control of locomotor stability.

PubMed

Brown, Geoffrey; Wu, Mengnan Mary; Huang, Felix C; Gordon, Keith E

2017-07-01

Controlling center of mass (COM) position and velocity within a dynamic base of support is essential for gait stability. This skill is often compromised following neurologic injury, creating a need to develop effective interventions to enhance gait stability. A movement augmentation paradigm applied to walking could potentially be used to improve control of COM dynamics. We have developed a cable robot system, the Agility Trainer, to apply continuous frontal-plane forces to the pelvis during treadmill walking. This cable robot system uses a set of series elastic actuators powered by linear motors to create bilateral forces. Here we use the Agility Trainer to create a negative viscosity force field proportional to the subject's lateral velocity. Two healthy young subjects performed two 10-minute walking trials, Baseline and Negative Viscosity. During the first minute of walking in the Negative Viscosity field, participants' lateral COM motion became less controlled when compared to the rhythmic sinusoidal motion observed during Baseline walking. By the 10th minute of walking in the Negative Viscosity field the participants had adapted their gait patterns, decreasing their variation in peak lateral COM speed each stride. These results demonstrate that it is feasible to use the Agility Trainer to apply a movement augmentation paradigm to human walking.

Radiation from violently accelerated bodies

NASA Astrophysics Data System (ADS)

Gerlach, Ulrich H.

2001-11-01

A determination is made of the radiation emitted by a linearly uniformly accelerated uncharged dipole transmitter. It is found that, first of all, the radiation rate is given by the familiar Larmor formula, but it is augmented by an amount which becomes dominant for sufficiently high acceleration. For an accelerated dipole oscillator, the criterion is that the center of mass motion become relativistic within one oscillation period. The augmented formula and the measurements which it summarizes presuppose an expanding inertial observation frame. A static inertial reference frame will not do. Secondly, it is found that the radiation measured in the expanding inertial frame is received with 100% fidelity. There is no blueshift or redshift due to the accelerative motion of the transmitter. Finally, it is found that a pair of coherently radiating oscillators accelerating (into opposite directions) in their respective causally disjoint Rindler-coordinatized sectors produces an interference pattern in the expanding inertial frame. Like the pattern of a Young double slit interferometer, this Rindler interferometer pattern has a fringe spacing which is inversely proportional to the proper separation and the proper frequency of the accelerated sources. The interferometer, as well as the augmented Larmor formula, provide a unifying perspective. It joins adjacent Rindler-coordinatized neighborhoods into a single spacetime arena for scattering and radiation from accelerated bodies.

Precise Haptic Device Co-Location for Visuo-Haptic Augmented Reality.

PubMed

Eck, Ulrich; Pankratz, Frieder; Sandor, Christian; Klinker, Gudrun; Laga, Hamid

2015-12-01

Visuo-haptic augmented reality systems enable users to see and touch digital information that is embedded in the real world. PHANToM haptic devices are often employed to provide haptic feedback. Precise co-location of computer-generated graphics and the haptic stylus is necessary to provide a realistic user experience. Previous work has focused on calibration procedures that compensate the non-linear position error caused by inaccuracies in the joint angle sensors. In this article we present a more complete procedure that additionally compensates for errors in the gimbal sensors and improves position calibration. The proposed procedure further includes software-based temporal alignment of sensor data and a method for the estimation of a reference for position calibration, resulting in increased robustness against haptic device initialization and external tracker noise. We designed our procedure to require minimal user input to maximize usability. We conducted an extensive evaluation with two different PHANToMs, two different optical trackers, and a mechanical tracker. Compared to state-of-the-art calibration procedures, our approach significantly improves the co-location of the haptic stylus. This results in higher fidelity visual and haptic augmentations, which are crucial for fine-motor tasks in areas such as medical training simulators, assembly planning tools, or rapid prototyping applications.

Progressive Research and Outreach at the WestRock Observatory

NASA Astrophysics Data System (ADS)

Brown, Johnny Eugene; Lantz Caughey, Austin; O'Keeffe, Brendon; Johnson, Michael; Murphy Williams, Rosa Nina

2016-01-01

The WestRock Observatory (WRO), located in Columbus State University's Coca-Cola Space Science Center (CCSSC), is dedicated to education and research in astronomy through hands-on engagement and public participation. The WRO has recently received funding to upgrade the PlaneWave CDK 24-inch Corrected Dall-Kirkham Astrograph telescope. Recent additions to the telescope include an all-new Apogee Alta F16 CCD camera complete with a filter wheel (with narrowband and broadband filters) and a Minor Planet Center Observatory Code (W22). These new upgrades have allowed Astrophysics students to conduct unique research ranging from high precision minor planet astrometry, to broad- and narrow-band imaging of nebulae, to light curve analysis for variable star photometry. These new endeavours, in conjunction with an existing suite of Solar telescopes, gives the WRO the ability to live-stream solar and night-time observing. These streams are available both online and through interactive displays at the CCSSC making the WRO an educational outreach program for a worldwide public audience and a growing astronomical community.Current funding is allowing students to get even more research experience than previously attainable further enabling the expansion of our publicly available gallery of nebula and galaxy images. Support and funding for the acquirement,installation, and upgrading of the new PlaneWave CDK24 has been provided by the International Museum and Library Services via the Museums for America Award Additionally, individual NASA Space Grant Scholarships have helped to secure a number of student interns partially responsible for recent improvements.

CSU's MWV Observatory: A Facility for Research, Education and Outreach

NASA Astrophysics Data System (ADS)

Hood, John; Carpenter, N. D.; McCarty, C. B.; Samford, J. H.; Johnson, M.; Puckett, A. W.; Williams, R. N.; Cruzen, S. T.

2014-01-01

The Mead Westvaco Observatory (MWVO), located in Columbus State University's Coca-Cola Space Science Center, is dedicated to education and research in astronomy through hands-on engagement and public participation. The MWVO has recently received funding to upgrade from a 16-inch Meade LX-200 telescope to a PlaneWave CDK 24-inch Corrected Dall-Kirkham Astrograph telescope. This and other technological upgrades will allow this observatory to stream live webcasts for astronomical events, allowing a worldwide public audience to become a part of the growing astronomical community. This poster will explain the upgrades that are currently in progress as well as the results from the current calibrations. The goal of these upgrades is to provide facilities capable of both research-class projects and widespread use in education and public outreach. We will present our initial calibration and tests of the observatory equipment, as well as its use in webcasts of astronomical events, in solar observing through the use of specialized piggy-backed telescopes, and in research into such topics as asteroids, planetary and nebula imaging. We will describe a pilot research project on asteroid orbit refinement and light curves, to be carried out by Columbus State University students. We will also outline many of the K-12 educational and public outreach activities we have designed for these facilities. Support and funding for the acquisition and installation of the new PlaneWave CDK 24 has been provided by the International Museum and Library Services via the Museums for America Award.

A way around the Nyquist lag

NASA Astrophysics Data System (ADS)

Penland, C.

2017-12-01

One way to test for the linearity of a multivariate system is to perform Linear Inverse Modeling (LIM) to a multivariate time series. LIM yields an estimated operator by combining a lagged covariance matrix with the contemporaneous covariance matrix. If the underlying dynamics is linear, the resulting dynamical description should not depend on the particular lag at which the lagged covariance matrix is estimated. This test is known as the "tau test." The tau test will be severely compromised if the lag at which the analysis is performed is approximately half the period of an internal oscillation frequency. In this case, the tau test will fail even though the dynamics are actually linear. Thus, until now, the tau test has only been possible for lags smaller than this "Nyquist lag." In this poster, we investigate the use of Hilbert transforms as a way to avoid the problems associated with Nyquist lags. By augmenting the data with dimensions orthogonal to those spanning the original system, information that would be inaccessible to LIM in its original form may be sampled.

Adsorption of oxygen on low-index surfaces of the TiAl{sub 3} alloy

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

Latyshev, A. M.; Bakulin, A. V.; Kulkova, S. E., E-mail: kulkova@ms.tsc.ru

Method of the projector augmented waves in the plane-wave basis within the generalized-gradient approximation for the exchange-correlation functional has been used to study oxygen adsorption on (001), (100), and (110) low-index surfaces of the TiAl{sub 3} alloy. It has been established that the sites that are most energetically preferred for the adsorption of oxygen are hollow (H) positions on the (001) surface and bridge (B) positions on the (110) and (100) surfaces. Structural and electronic factors that define their energy preference have been discussed. Changes in the atomic and electronic structure of subsurface layers that occur as the oxygen concentrationmore » increases to three monolayers have been analyzed. It has been shown that the formation of chemical bonds of oxygen with both components of the alloy leads to the appearance of states that are split-off from the bottoms of their valence bands, which is accompanied by the formation of a forbidden gap at the Fermi level and by a weakening of the Ti–Al metallic bonds in the alloy. On the Al-terminated (001) and (110) surfaces, the oxidation of aluminum dominates over that of titanium. On the whole, the binding energy of oxygen on the low-index surfaces with a mixed termination is higher than that at the aluminum-terminated surface. The calculation of the diffusion of oxygen in the TiAl{sub 3} alloy has shown that the lowest barriers correspond to the diffusion between tetrahedral positions in the (001) plane; the diffusion of oxygen in the [001] direction occurs through octahedral and tetrahedral positions. An increase in the concentration of aluminum in the alloy favors a reduction in the height of the energy barriers as compared to the corresponding barriers in the γ-TiAl alloy.« less

Defect formation energy in pyrochlore: the effect of crystal size

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Ewing, Rodney C.; Becker, Udo

2014-09-01

Defect formation energies of point defects of two pyrochlores Gd2Ti2O7 and Gd2Zr2O7 as a function of crystal size were calculated. Density functional theory with plane-wave basis sets and the projector-augmented wave method were used in the calculations. The results show that the defect formation energies of the two pyrochlores diverge as the size decreases to the nanometer range. For Gd2Ti2O7 pyrochlore, the defect formation energy is higher at nanometers with respect to that of the bulk, while it is lower for Gd2Zr2O7. The lowest defect formation energy for Gd2Zr2O7 is found at 15-20 Å. The different behaviors of the defect formation energies as a function of crystal size are caused by different structural adjustments around the defects as the size decreases. For both pyrochlore compositions at large sizes, the defect structures are similar to those of the bulk. As the size decreases, for Gd2Ti2O7, additional structure distortions appear at the surfaces, which cause the defect formation energy to increase. For Gd2Zr2O7, additional oxygen Frenkel pair defects are introduced, which reduce the defect formation energy. As the size further decreases, increased structure distortions occur at the surfaces, which cause the defect formation energy to increase. Based on a hypothesis that correlates the energetics of defect formation and radiation response for complex oxides, the calculated results suggest that at nanometer range Gd2Ti2O7 pyrochlore is expected to have a lower radiation tolerance, and those of Gd2Zr2O7 pyrochlore to have a higher radiation tolerance. The highest radiation tolerance for Gd2Zr2O7 pyrochlore is expected to be found at ˜2 nanometers.

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

Verma, U. P.; Nayak, V.

Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.

Modular design attitude control system

NASA Technical Reports Server (NTRS)

Chichester, F. D.

1982-01-01

A hybrid multilevel linear quadratic regulator (ML-LQR) approach was developed and applied to the attitude control of models of the rotational dynamics of a prototype flexible spacecraft and of a typical space platform. Three axis rigid body flexible suspension models were developed for both the spacecraft and the space platform utilizing augmented body methods. Models of the spacecraft with hybrid ML-LQR attitude control and with LQR attitude control were simulated and their response with the two different types of control were compared.

Augmented l1 and Nuclear-Norm Models with a Globally Linearly Convergent Algorithm. Revision 1

DTIC Science & Technology

2012-10-17

nonzero and sampled from the standard Gaussian distribution (for Figure 2) or the Bernoulli distribution (for Figure 3). Both tests had the same sensing...dual variable y(k) Figure 3: Convergence of primal and dual variables of three algorithms on Bernoulli sparse x0 was the slowest. Besides the obvious...slower convergence than the final stage. Comparing the results of two tests, the convergence was faster on the Bernoulli sparse signal than the

Generating chaos for discrete time-delayed systems via impulsive control.

PubMed

Guan, Zhi-Hong; Liu, Na

2010-03-01

Generating chaos for a class of discrete time-delayed systems via impulsive control is investigated in this paper. With the augmented matrix method, the time-delay impulsive systems can be transformed into a new class of linear discrete impulsive systems. Based on the largest Lyapunov exponent and the boundedness of the systems, some theoretical results about the chaotification for the discrete impulsive systems with time delay are derived and an example is given to visualize the satisfactory control performance.

Dynamic stability and handling qualities tests on a highly augmented, statically unstable airplane

NASA Technical Reports Server (NTRS)

Gera, Joseph; Bosworth, John T.

1987-01-01

This paper describes some novel flight tests and analysis techniques in the flight dynamics and handling qualities area. These techniques were utilized during the initial flight envelope clearance of the X-29A aircraft and were largely responsible for the completion of the flight controls clearance program without any incidents or significant delays. The resulting open-loop and closed-loop frequency responses and the time history comparison using flight and linear simulation data are discussed.

Computational Analysis of Material Flow During Friction Stir Welding of AA5059 Aluminum Alloys

DTIC Science & Technology

2011-01-01

tool material (AISI H13 tool steel ) is modeled as an isotropic linear-elastic material. Within the analysis, the effects of some of the FSW key process...threads/m; (b) tool 598 material = AISI H13 tool steel ; (c) workpiece material = 599 AA5059; (d) tool rotation speed = 500 rpm; (e) tool travel 600 speed...the strain-hardening term is augmented to take into account for the effect of dynamic recrystallization) while the FSW tool material (AISI H13

Autonomous Control Modes and Optimized Path Guidance for Shipboard Landing in High Sea States

DTIC Science & Technology

2017-04-15

50 0 50 Singular Values Frequency (rad/s) S in g u la r V a lu e s ( d B ) controller . The non -output variables can be estimated by reliable linear...Contract # N00014-14-C-0004 Autonomous Control Modes and Optimized Path Guidance for Shipboard Landing in High Sea States Progress Report...recovery of a VTOL UAV. There is a clear need for additional levels of stability and control augmentation and, ultimately, fully autonomous landing

Analysis and application of a velocity command motor as a reaction mass actuator

NASA Technical Reports Server (NTRS)

Sulla, Jeffrey L.; Juang, Jer-Nan; Horta, Lucas G.

1990-01-01

A commercially available linear stepper motor is applied as a reaction mass (RM) actuator. With the actuator operating in the (RM) relative-velocity command mode, open-loop and closed-loop testing is performed to determine operational limits. With the actuator mounted on a simple beam structure, root strain, RM acceleration, or beam acceleration is used in the feedback loop to augment the structural damping. The RM relative position is also used as feedback to ensure that the RM remains centered.

A kernel adaptive algorithm for quaternion-valued inputs.

PubMed

Paul, Thomas K; Ogunfunmi, Tokunbo

2015-10-01

The use of quaternion data can provide benefit in applications like robotics and image recognition, and particularly for performing transforms in 3-D space. Here, we describe a kernel adaptive algorithm for quaternions. A least mean square (LMS)-based method was used, resulting in the derivation of the quaternion kernel LMS (Quat-KLMS) algorithm. Deriving this algorithm required describing the idea of a quaternion reproducing kernel Hilbert space (RKHS), as well as kernel functions suitable with quaternions. A modified HR calculus for Hilbert spaces was used to find the gradient of cost functions defined on a quaternion RKHS. In addition, the use of widely linear (or augmented) filtering is proposed to improve performance. The benefit of the Quat-KLMS and widely linear forms in learning nonlinear transformations of quaternion data are illustrated with simulations.

Analysis of Acoustic Plane-Wave Variability in the Region of the Mid-Atlantic Bight Shelf Break

DTIC Science & Technology

1997-12-01

V. Sanders, Second Reader 7^ r/U A4 J/,4^// William B. Maier JJ Chairman Department of Physics in IV ABSTRACT From the summer cruise of the Mid...at the top of the sediment of -1600 m/s with a significant gradient of -20 m/s/m ( Apel et al. , 1997). The highest correlation levels are found in...bottom attenuation. 41 42 LIST OF REFERENCES Apel , J. R., M. Badiey, C.-S. Chiu, S. Finette, R. Headrick, J. Kemp, J. F. Lynch, A. Newhall, M. H

New disk nova candidate in M 31

NASA Astrophysics Data System (ADS)

Henze, M.; Pietsch, W.; Burwitz, V.; Rodriguez, J.; Bochinski, J.; Busuttil, R.; Haswell, C. A.; Holmes, S.; Kolb, U.

2012-02-01

We report the discovery of a possible nova in the south-western disk of M 31 on a 5x120s dithered stacked CCD image obtained with the Open University PIRATE Planewave CDK17 0.43m Dall-Kirkham f/6.7 telescope at the Observatorio Astronomico de Mallorca (Costitx, Spain), using an SBIG STX 16803 CCD Camera (with a Kodak 4k x 4k chip with 9 microns sq. pixels) and Baader clear filter, on 2012 Feb 15.803 UT with a R magnitude of 17.5 (accuracy of 0.2 mag).

Consumer holographic read-only memory reader with mastering and replication technology.

PubMed

Chuang, Ernest; Curtis, Kevin; Yang, Yunping; Hill, Adrian

2006-04-15

What is believed to be a novel holographic design for read-only memory systems allows a compact low-cost consumer drive within a 10 mm drive height, using a lensless phase conjugate readout and a combination of polytopic and angle multiplexing. A two-step mastering method enables production of high-efficiency holographic masters, and fast replication is possible by using only a series of plane-wave illuminations. Mastering and replication techniques are verified experimentally with an array of 125 holograms with no measured bit errors.

Volkov basis for simulation of interaction of strong laser pulses and solids

NASA Astrophysics Data System (ADS)

Kidd, Daniel; Covington, Cody; Li, Yonghui; Varga, Kálmán

2018-01-01

An efficient and accurate basis comprised of Volkov states is implemented and tested for time-dependent simulations of interactions between strong laser pulses and crystalline solids. The Volkov states are eigenstates of the free electron Hamiltonian in an electromagnetic field and analytically represent the rapidly oscillating time-dependence of the orbitals, allowing significantly faster time propagation than conventional approaches. The Volkov approach can be readily implemented in plane-wave codes by multiplying the potential energy matrix elements with a simple time-dependent phase factor.

First-principles study of structural, electronic, linear and nonlinear optical properties of Ga{2}PSb ternary chalcopyrite

NASA Astrophysics Data System (ADS)

Ouahrani, T.; Reshak, A. H.; de La Roza, A. Otero; Mebrouki, M.; Luaña, V.; Khenata, R.; Amrani, B.

2009-12-01

We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the Γv point, and the conduction band minimum (CBM) is located at the Γc point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B^primeare evaluated.

Flexible Modes Control Using Sliding Mode Observers: Application to Ares I

NASA Technical Reports Server (NTRS)

Shtessel, Yuri B.; Hall, Charles E.; Baev, Simon; Orr, Jeb S.

2010-01-01

The launch vehicle dynamics affected by bending and sloshing modes are considered. Attitude measurement data that are corrupted by flexible modes could yield instability of the vehicle dynamics. Flexible body and sloshing modes are reconstructed by sliding mode observers. The resultant estimates are used to remove the undesirable dynamics from the measurements, and the direct effects of sloshing and bending modes on the launch vehicle are compensated by means of a controller that is designed without taking the bending and sloshing modes into account. A linearized mathematical model of Ares I launch vehicle was derived based on FRACTAL, a linear model developed by NASA/MSFC. The compensated vehicle dynamics with a simple PID controller were studied for the launch vehicle model that included two bending modes, two slosh modes and actuator dynamics. A simulation study demonstrated stable and accurate performance of the flight control system with the augmented simple PID controller without the use of traditional linear bending filters.

Modeling a novel hypothetical use of postal collection boxes as automated external defibrillator access points.

PubMed

Srinivasan, Sanjana; Salerno, Jessica; Hajari, Hadi; Weiss, Lenny S; Salcido, David D

2017-11-01

Optimizing placement of Automated External Defibrillators (AED) can increase survival after an out-of-hospital cardiac arrest (OHCA). Using postal collection boxes (PCB) as locations for AEDs could potentially enhance accessibility and streamline maintenance. In this study, we modeled the hypothetical effects of deploying AEDs at PCB locations. We hypothesized that PCB-AEDs would increase AED coverage overall and in residential areas, and reduce the distance from OHCA to an AED. AEDs in Pittsburgh, PA were identified by the University of Pittsburgh Resuscitation Logistics and Informatics Venture (n=747). PCB locations were obtained from the United States Postal Service (n=479). OHCA locations from 2009 to 2014 were obtained from the Pittsburgh site of the Resuscitation Outcomes Consortium. AED coverage assuming a ¼ mile radius around each AED was estimated for known AEDs, PCB-AEDs (hypothetical AED locations), and known AEDs augmented by PCB-AEDs, both overall and for residential and non-residential zones. Linear distance from each OHCA to the nearest AED was calculated and compared between the sets. The set of known AEDs augmented with PCB-AEDs covered more of the city overall (55% vs 30%), as well as greater proportions of residential (62% vs 27%) and non-residential areas (45% vs 30%). The median distance from OHCA to AED was significantly shorter when known AEDs were augmented with PCB-AEDs (0.12mi vs 0.32mi; p=0.001). Augmenting existing publicly accessible AEDs with AEDs deployed at PCBs can increase AED spatial coverage in both residential and non-residential areas, and reduce the distance from AED to OHCA. Copyright © 2017 Elsevier B.V. All rights reserved.

Arterial pulse wave velocity but not augmentation index is associated with coronary artery disease extent and severity: implications for arterial transfer function applicability.

PubMed

Hope, Sarah A; Antonis, Paul; Adam, David; Cameron, James D; Meredith, Ian T

2007-10-01

The aim of this study was to test the hypothesis that coronary artery disease extent and severity are associated with central aortic pressure waveform characteristics. Although it is thought that central aortic pressure waveform characteristics, particularly augmentation index, may influence cardiovascular disease progression and predict cardiovascular risk, little is known of the relationship between central waveform characteristics and the severity and extent of coronary artery disease. Central aortic waveforms (2F Millar pressure transducer-tipped catheters) were acquired at the time of coronary angiography for suspected native coronary artery disease in 40 patients (24 male). The severity and extent of disease were assessed independently by two observers using two previously described scoring systems (modified Gensini's stenosis and Sullivan's extent scores). Relationships between disease scores, aortic waveform characteristics, aorto-radial pulse wave velocity and subject demographic features were assessed by regression techniques. Both extent and severity scores were associated with increasing age and male sex (P < 0.001), but no other risk factors. Both scores were independently associated with aorto-radial pulse wave velocity (P < 0.001), which entered a multiple regression model prior to age and sex. This association was not dependent upon blood pressure. Neither score was associated with central aortic augmentation index, by either simple or multiple linear regression techniques including heart rate, subject demographic features and cardiovascular risk factors. Aorto-radial pulse wave velocity, but not central aortic augmentation index, is associated with both the extent and severity of coronary artery disease. This has potentially important implications for applicability of a generalized arterial transfer function.

Longitudinal long-period dynamics of aerospace craft

NASA Technical Reports Server (NTRS)

Berry, Donald T.

1988-01-01

Linear analyses are performed to examine the generic aspects of aerospace vehicle longitudinal long-period or trajectory modes of motion. The influence of Mach number, dynamic pressure, thrust-to-drag ratio, and propulsion system thrust laws on the longitudinal trajectory modes is presented in terms of phugoid frequency and damping and height mode stability. The results of these analyses are compared to flying qualities requirements where possible, and potential deficiencies in both the vehicle and the criteria are noted. A preliminary look at possible augmentation schemes to improve potential deficiencies is also presented. Interpretation of the practical consequences of the results is aided by typical time histories. Results indicate that propulsion system characteristics are the dominant influence on the longitudinal long-period flight dynamics of hypersonic aerospace craft. However, straightforward augmentation systems demonstrated the potential to accommodate these influences if the effects are included in the design process. These efforts may be hampered by a lack of design criteria for hypersonic aircraft.

Stochastic parameter estimation in nonlinear time-delayed vibratory systems with distributed delay

NASA Astrophysics Data System (ADS)

Torkamani, Shahab; Butcher, Eric A.

2013-07-01

The stochastic estimation of parameters and states in linear and nonlinear time-delayed vibratory systems with distributed delay is explored. The approach consists of first employing a continuous time approximation to approximate the delayed integro-differential system with a large set of ordinary differential equations having stochastic excitations. Then the problem of state and parameter estimation in the resulting stochastic ordinary differential system is represented as an optimal filtering problem using a state augmentation technique. By adapting the extended Kalman-Bucy filter to the augmented filtering problem, the unknown parameters of the time-delayed system are estimated from noise-corrupted, possibly incomplete measurements of the states. Similarly, the upper bound of the distributed delay can also be estimated by the proposed technique. As an illustrative example to a practical problem in vibrations, the parameter, delay upper bound, and state estimation from noise-corrupted measurements in a distributed force model widely used for modeling machine tool vibrations in the turning operation is investigated.

Control Augmented Structural Synthesis

NASA Technical Reports Server (NTRS)

Lust, Robert V.; Schmit, Lucien A.

1988-01-01

A methodology for control augmented structural synthesis is proposed for a class of structures which can be modeled as an assemblage of frame and/or truss elements. It is assumed that both the plant (structure) and the active control system dynamics can be adequately represented with a linear model. The structural sizing variables, active control system feedback gains and nonstructural lumped masses are treated simultaneously as independent design variables. Design constraints are imposed on static and dynamic displacements, static stresses, actuator forces and natural frequencies to ensure acceptable system behavior. Multiple static and dynamic loading conditions are considered. Side constraints imposed on the design variables protect against the generation of unrealizable designs. While the proposed approach is fundamentally more general, here the methodology is developed and demonstrated for the case where: (1) the dynamic loading is harmonic and thus the steady state response is of primary interest; (2) direct output feedback is used for the control system model; and (3) the actuators and sensors are collocated.

CSI, optimal control, and accelerometers: Trials and tribulations

NASA Technical Reports Server (NTRS)

Benjamin, Brian J.; Sesak, John R.

1994-01-01

New results concerning optimal design with accelerometers are presented. These results show that the designer must be concerned with the stability properties of two Linear Quadratic Gaussian (LQG) compensators, one of which does not explicitly appear in the closed-loop system dynamics. The new concepts of virtual and implemented compensators are introduced to cope with these subtleties. The virtual compensator appears in the closed-loop system dynamics and the implemented compensator appears in control electronics. The stability of one compensator does not guarantee the stability of the other. For strongly stable (robust) systems, both compensators should be stable. The presence of controlled and uncontrolled modes in the system results in two additional forms of the compensator with corresponding terms that are of like form, but opposite sign, making simultaneous stabilization of both the virtual and implemented compensator difficult. A new design algorithm termed sensor augmentation is developed that aids stabilization of these compensator forms by incorporating a static augmentation term associated with the uncontrolled modes in the design process.

A comparison of linear respiratory system models based on parameter estimates from PRN forced oscillation data.

PubMed

Diong, B; Grainger, J; Goldman, M; Nazeran, H

2009-01-01

The forced oscillation technique offers some advantages over spirometry for assessing pulmonary function. It requires only passive patient cooperation; it also provides data in a form, frequency-dependent impedance, which is very amenable to engineering analysis. In particular, the data can be used to obtain parameter estimates for electric circuit-based models of the respiratory system, which can in turn aid the detection and diagnosis of various diseases/pathologies. In this study, we compare the least-squares error performance of the RIC, extended RIC, augmented RIC, augmented RIC+I(p), DuBois, Nagels and Mead models in fitting 3 sets of impedance data. These data were obtained by pseudorandom noise forced oscillation of healthy subjects, mild asthmatics and more severe asthmatics. We found that the aRIC+I(p) and DuBois models yielded the lowest fitting errors (for the healthy subjects group and the 2 asthmatic patient groups, respectively) without also producing unphysiologically large component estimates.

A triaxial accelerometer-based physical-activity recognition via augmented-signal features and a hierarchical recognizer.

PubMed

Khan, Adil Mehmood; Lee, Young-Koo; Lee, Sungyoung Y; Kim, Tae-Seong

2010-09-01

Physical-activity recognition via wearable sensors can provide valuable information regarding an individual's degree of functional ability and lifestyle. In this paper, we present an accelerometer sensor-based approach for human-activity recognition. Our proposed recognition method uses a hierarchical scheme. At the lower level, the state to which an activity belongs, i.e., static, transition, or dynamic, is recognized by means of statistical signal features and artificial-neural nets (ANNs). The upper level recognition uses the autoregressive (AR) modeling of the acceleration signals, thus, incorporating the derived AR-coefficients along with the signal-magnitude area and tilt angle to form an augmented-feature vector. The resulting feature vector is further processed by the linear-discriminant analysis and ANNs to recognize a particular human activity. Our proposed activity-recognition method recognizes three states and 15 activities with an average accuracy of 97.9% using only a single triaxial accelerometer attached to the subject's chest.

An analysis of region-of-influence methods for flood regionalization in the Gulf-Atlantic Rolling Plains

USGS Publications Warehouse

Eng, K.; Tasker, Gary D.; Milly, P.C.D.

2005-01-01

Region-of-influence (RoI) approaches for estimating streamflow characteristics at ungaged sites were applied and evaluated in a case study of the 50-year peak discharge in the Gulf-Atlantic Rolling Plains of the southeastern United States. Linear regression against basin characteristics was performed for each ungaged site considered based on data from a region of influence containing the n closest gages in predictor variable (PRoI) or geographic (GRoI) space. Augmentation of this count based cutoff by a distance based cutoff also was considered. Prediction errors were evaluated for an independent (split-sampled) dataset. For the dataset and metrics considered here: (1) for either PRoI or GRoI, optimal results were found when the simpler count based cutoff, rather than the distance augmented cutoff, was used; (2) GRoI produced lower error than PRoI when applied indiscriminately over the entire study region; (3) PRoI performance improved considerably when RoI was restricted to predefined geographic subregions.

Predictive value of ridge dimensions on autologous bone graft resorption in staged maxillary sinus augmentation surgery using Cone-Beam CT.

PubMed

Klijn, R J; van den Beucken, J J J P; Bronkhorst, E M; Berge, S J; Meijer, G J; Jansen, J A

2012-04-01

No studies are available that provide predictive parameters regarding the expected amount of resorption after maxillary sinus augmentation surgery using autologous bone grafts. Therefore, the aim of this study was to determine parameters influencing the outcome of the bone graft resorption process. In 20 patients, three-dimensional analysis of alveolar ridge dimensions and bone graft volume change in the atrophic posterior maxilla was performed by Cone-Beam Computerized Tomography imaging. Ridge dimensions were assessed before maxillary sinus augmentation surgery. Bone graft volumes were compared after maxillary sinus floor augmentation surgery and a graft healing interval of several months. To analyze the relation between bone volume changes with the independent variables, patients' gender, age, alveolar crest height and width, and graft healing time interval, a multi-level extension of linear regression was applied. A residual bone height of 6.0 mm (SD = 3.6 mm) and 6.2 mm (SD = 3.6 mm) was found at the left and right sides, respectively. Moreover, alveolar bone widths of 6.5 mm (SD = 2.2 mm) and 7.0 mm (SD = 2.3 mm) at the premolars, and 8.8 mm (SD = 2.2 mm) and 8.9 mm (SD = 2.5 mm) at the molars regions were found at the left and right site, respectively. Bone graft volume decreased by 25.0% (SD = 21.0%) after 4.7 months (SD = 2.7, median = 4.0 months) of healing time. The variables "age" (P = 0.009) and mean alveolar crest "bone height" (P = 0.043), showed a significant influence on bone graft resorption. A decrease of 1.0% (SE = 0.3%) of bone graft resorption was found for each year the patient grew older, and an increase in bone graft resorption of 1.8% (SE = 0.8%) was found for each mm of original bone height before sinus floor augmentation. Graft resorption occurs when using autologous bone grafts for maxillary sinus augmentation. Alveolar crest bone height and patient age have a significant effect on graft resorption, with increased resorption for higher alveolar crest bone height and decreased resorption for older patients. Consequently, patient characteristics that affect the process of bone graft resorption should be given full consideration, when performing sinus augmentation surgery. © 2011 John Wiley & Sons A/S.

Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn2 and ZrV2

NASA Astrophysics Data System (ADS)

Huang, Mei-Chun; Jansen, H. J. F.; Freeman, A. J.

1988-03-01

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn2 and ZrV2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at EF in ZnZr2. The most important difference between the materials ZrZn2 and ZrV2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter μsp. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr2.

Fluid Flow and Heat Transfer Analysis of a Nanofluid Containing Motile Gyrotactic Micro-Organisms Passing a Nonlinear Stretching Vertical Sheet in the Presence of a Non-Uniform Magnetic Field; Numerical Approach

PubMed Central

M. Mehryan, S. A.; Moradi Kashkooli, Farshad; Soltani, M.; Raahemifar, Kaamran

2016-01-01

The behavior of a water-based nanofluid containing motile gyrotactic micro-organisms passing an isothermal nonlinear stretching sheet in the presence of a non-uniform magnetic field is studied numerically. The governing partial differential equations including continuity, momentums, energy, concentration of the nanoparticles, and density of motile micro-organisms are converted into a system of the ordinary differential equations via a set of similarity transformations. New set of equations are discretized using the finite difference method and have been linearized by employing the Newton’s linearization technique. The tri-diagonal system of algebraic equations from discretization is solved using the well-known Thomas algorithm. The numerical results for profiles of velocity, temperature, nanoparticles concentration and density of motile micro-organisms as well as the local skin friction coefficient Cfx, the local Nusselt number Nux, the local Sherwood number Shx and the local density number of the motile microorganism Nnx are expressed graphically and described in detail. This investigation shows the density number of the motile micro-organisms enhances with rise of M, Gr/Re2, Pe and Ω but it decreases with augment of Rb and n. Also, Sherwood number augments with an increase of M and Gr/Re2, while decreases with n, Rb, Nb and Nr. To show the validity of the current results, a comparison between the present results and the existing literature has been carried out. PMID:27322536

Randomised controlled clinical trial of augmentation of the alveolar ridge using recombinant human bone morphogenetic protein 2 with hydroxyapatite and bovine-derived xenografts: comparison of changes in volume.

PubMed

Nam, J W; Khureltogtokh, S; Choi, H M; Lee, A R; Park, Y B; Kim, H J

2017-10-01

The aim of this randomised controlled clinical trial was to assess the early efficacy of bone morphogenetic protein-2 with hydroxyapatite granules (BMP-2/hydroxyapatite) on augmentation of the alveolar ridge, by comparing changes in volume with those associated with the use of an inorganic bovine-derived xenograft (BDX). We studied 20 patients who were divided into two groups using a table of random numbers, and BMP-2/hydroxyapatite and BDX were applied accordingly. Computed tomographic (CT) images and panoramic radiographs were obtained immediately after operation and four months later. CT images were reconstructed in three dimensions to measure volumetric changes, and linear measurements were made on panoramic images. The mean (SD) absorption rates for BMP-2/hydroxyapatite and BDX were 13.2 (8.8)% and 13.8 (20.5)%, respectively. While the mean value did not differ significantly between the two materials, the SD was higher in the BDX group than in the BMP-2/hydroxyapatite group. No clinically important complications occurred in either group. We conclude that both BMP-2/hydroxyapatite and BDX were effective in augmenting the alveolar ridge, but BMP-2/hydroxyapatite seemed to be more useful in complicated bone defects. Copyright © 2017 The British Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

ACCURATE SOLUTION AND GRADIENT COMPUTATION FOR ELLIPTIC INTERFACE PROBLEMS WITH VARIABLE COEFFICIENTS

PubMed Central

LI, ZHILIN; JI, HAIFENG; CHEN, XIAOHONG

2016-01-01

A new augmented method is proposed for elliptic interface problems with a piecewise variable coefficient that has a finite jump across a smooth interface. The main motivation is not only to get a second order accurate solution but also a second order accurate gradient from each side of the interface. The key of the new method is to introduce the jump in the normal derivative of the solution as an augmented variable and re-write the interface problem as a new PDE that consists of a leading Laplacian operator plus lower order derivative terms near the interface. In this way, the leading second order derivatives jump relations are independent of the jump in the coefficient that appears only in the lower order terms after the scaling. An upwind type discretization is used for the finite difference discretization at the irregular grid points near or on the interface so that the resulting coefficient matrix is an M-matrix. A multi-grid solver is used to solve the linear system of equations and the GMRES iterative method is used to solve the augmented variable. Second order convergence for the solution and the gradient from each side of the interface has also been proved in this paper. Numerical examples for general elliptic interface problems have confirmed the theoretical analysis and efficiency of the new method. PMID:28983130

Experimental Design for Hanford Low-Activity Waste Glasses with High Waste Loading

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

Piepel, Gregory F.; Cooley, Scott K.; Vienna, John D.

This report discusses the development of an experimental design for the initial phase of the Hanford low-activity waste (LAW) enhanced glass study. This report is based on a manuscript written for an applied statistics journal. Appendices A, B, and E include additional information relevant to the LAW enhanced glass experimental design that is not included in the journal manuscript. The glass composition experimental region is defined by single-component constraints (SCCs), linear multiple-component constraints (MCCs), and a nonlinear MCC involving 15 LAW glass components. Traditional methods and software for designing constrained mixture experiments with SCCs and linear MCCs are not directlymore » applicable because of the nonlinear MCC. A modification of existing methodology to account for the nonlinear MCC was developed and is described in this report. One of the glass components, SO 3, has a solubility limit in glass that depends on the composition of the balance of the glass. A goal was to design the experiment so that SO 3 would not exceed its predicted solubility limit for any of the experimental glasses. The SO 3 solubility limit had previously been modeled by a partial quadratic mixture model expressed in the relative proportions of the 14 other components. The partial quadratic mixture model was used to construct a nonlinear MCC in terms of all 15 components. In addition, there were SCCs and linear MCCs. This report describes how a layered design was generated to (i) account for the SCCs, linear MCCs, and nonlinear MCC and (ii) meet the goals of the study. A layered design consists of points on an outer layer, and inner layer, and a center point. There were 18 outer-layer glasses chosen using optimal experimental design software to augment 147 existing glass compositions that were within the LAW glass composition experimental region. Then 13 inner-layer glasses were chosen with the software to augment the existing and outer-layer glasses. The experimental design was completed by a center-point glass, a Vitreous State Laboratory glass, and replicates of the center point and Vitreous State Laboratory glasses.« less

Projection Operator: A Step Towards Certification of Adaptive Controllers

NASA Technical Reports Server (NTRS)

Larchev, Gregory V.; Campbell, Stefan F.; Kaneshige, John T.

2010-01-01

One of the major barriers to wider use of adaptive controllers in commercial aviation is the lack of appropriate certification procedures. In order to be certified by the Federal Aviation Administration (FAA), an aircraft controller is expected to meet a set of guidelines on functionality and reliability while not negatively impacting other systems or safety of aircraft operations. Due to their inherent time-variant and non-linear behavior, adaptive controllers cannot be certified via the metrics used for linear conventional controllers, such as gain and phase margin. Projection Operator is a robustness augmentation technique that bounds the output of a non-linear adaptive controller while conforming to the Lyapunov stability rules. It can also be used to limit the control authority of the adaptive component so that the said control authority can be arbitrarily close to that of a linear controller. In this paper we will present the results of applying the Projection Operator to a Model-Reference Adaptive Controller (MRAC), varying the amount of control authority, and comparing controller s performance and stability characteristics with those of a linear controller. We will also show how adjusting Projection Operator parameters can make it easier for the controller to satisfy the certification guidelines by enabling a tradeoff between controller s performance and robustness.

The Hall-induced stability of gravitating fluids

NASA Astrophysics Data System (ADS)

Karmakar, P. K.; Goutam, H. P.

2018-05-01

We analyze the stability behavior of low-density partially ionized self-gravitating magnetized unbounded dusty plasma fluid in the presence of the Hall diffusion effects (HDEs) in the non-ideal magnetohydrodynamic (MHD) equilibrium framework. The effects of inhomogeneous self-gravity are methodically included in the basic model tapestry. Application of the Fourier plane-wave perturbative treatment decouples the structuration representative parameters into a linear generalized dispersion relation (sextic) in a judicious mean-fluid approximation. The dispersion analysis shows that the normal mode, termed as the gravito-magneto-acoustic (GMA) mode, is drastically modified due to the HDEs. This mode is highly dispersive, and driven unstable by the Hall current resulting from the symmetry-breaking of electrons and ions relative to the magnetic field. The mode feature, which is derived from a modified induction with the positive Hall, is against the ideal MHD. It is further demonstrated that the HDEs play stabilizing roles by supporting the cloud against gravitational collapse. Provided that the HDEs are concurrently switched off, the collapse occurs on the global spatial scale due to enhanced inward accretion of the gravitating dust constituents. It is seen explicitly that the enhanced dust-charge leads to stabilizing effects. Besides, the Hall-induced fluctuations, as propagatory wave modes, exhibit both normal and anomalous dispersions. The reliability checkup of the entailed results as diverse corollaries and special cases are illustratively discussed in the panoptic light of the earlier paradigmatic predictions available in the literature.

First-principles study of complex material systems

NASA Astrophysics Data System (ADS)

He, Lixin

This thesis covers several topics concerning the study of complex materials systems by first-principles methods. It contains four chapters. A brief, introductory motivation of this work will be given in Chapter 1. In Chapter 2, I will give a short overview of the first-principles methods, including density-functional theory (DFT), planewave pseudopotential methods, and the Berry-phase theory of polarization in crystallines insulators. I then discuss in detail the locality and exponential decay properties of Wannier functions and of related quantities such as the density matrix, and their application in linear-scaling algorithms. In Chapter 3, I investigate the interaction of oxygen vacancies and 180° domain walls in tetragonal PbTiO3 using first-principles methods. Our calculations indicate that the oxygen vacancies have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three possible orientations of the original Ti--O--Ti bonds, and attempts to model the results with simple continuum models are discussed. CaCu3Ti4O12 (CCTO) has attracted a lot of attention recently because it was found to have an enormous dielectric response over a very wide temperature range. In Chapter 4, I study the electronic and lattice structure, and the lattice dynamical properties, of this system. Our first-principles calculations together with experimental results point towards an extrinsic mechanism as the origin of the unusual dielectric response.

Three-dimensional ground-motion simulations of earthquakes for the Hanford area, Washington

USGS Publications Warehouse

Frankel, Arthur; Thorne, Paul; Rohay, Alan

2014-01-01

This report describes the results of ground-motion simulations of earthquakes using three-dimensional (3D) and one-dimensional (1D) crustal models conducted for the probabilistic seismic hazard assessment (PSHA) of the Hanford facility, Washington, under the Senior Seismic Hazard Analysis Committee (SSHAC) guidelines. The first portion of this report demonstrates that the 3D seismic velocity model for the area produces synthetic seismograms with characteristics (spectral response values, duration) that better match those of the observed recordings of local earthquakes, compared to a 1D model with horizontal layers. The second part of the report compares the response spectra of synthetics from 3D and 1D models for moment magnitude (M) 6.6–6.8 earthquakes on three nearby faults and for a dipping plane wave source meant to approximate regional S-waves from a Cascadia great earthquake. The 1D models are specific to each site used for the PSHA. The use of the 3D model produces spectral response accelerations at periods of 0.5–2.0 seconds as much as a factor of 4.5 greater than those from the 1D models for the crustal fault sources. The spectral accelerations of the 3D synthetics for the Cascadia plane-wave source are as much as a factor of 9 greater than those from the 1D models. The differences between the spectral accelerations for the 3D and 1D models are most pronounced for sites with thicker supra-basalt sediments and for stations with earthquakes on the Rattlesnake Hills fault and for the Cascadia plane-wave source.

High-frequency techniques for RCS prediction of plate geometries

NASA Technical Reports Server (NTRS)

Balanis, Constantine A.; Polka, Lesley A.

1992-01-01

The principal-plane scattering from perfectly conducting and coated strips and rectangular plates is examined. Previous reports have detailed Geometrical Theory of Diffraction/Uniform Theory of Diffraction (GTD/UTD) solutions for these geometries. The GTD/UTD solution for the perfectly conducting plate yields monostatic radar cross section (RCS) results that are nearly identical to measurements and results obtained using the Moment Method (MM) and the Extended Physical Theory of Diffraction (EPTD). This was demonstrated in previous reports. The previous analysis is extended to bistatic cases. GTD/UTD results for the principal-plane scattering from a perfectly conducting, infinite strip are compared to MM and EPTD data. A comprehensive overview of the advantages and disadvantages of the GTD/UTD and of the EPTD and a detailed analysis of the results from both methods are provided. Several previous reports also presented preliminary discussions and results for a GTD/UTD model of the RCS of a coated, rectangular plate. Several approximations for accounting for the finite coating thickness, plane-wave incidence, and far-field observation were discussed. Here, these approximations are replaced by a revised wedge diffraction coefficient that implicitly accounts for a coating on a perfect conductor, plane-wave incidence, and far-field observation. This coefficient is computationally more efficient than the previous diffraction coefficient because the number of Maliuzhinets functions that must be calculated using numerical integration is reduced by a factor of 2. The derivation and the revised coefficient are presented in detail for the hard polarization case. Computations and experimental data are also included. The soft polarization case is currently under investigation.

Method of Conjugate Radii for Solving Linear and Nonlinear Systems

NASA Technical Reports Server (NTRS)

Nachtsheim, Philip R.

1999-01-01

This paper describes a method to solve a system of N linear equations in N steps. A quadratic form is developed involving the sum of the squares of the residuals of the equations. Equating the quadratic form to a constant yields a surface which is an ellipsoid. For different constants, a family of similar ellipsoids can be generated. Starting at an arbitrary point an orthogonal basis is constructed and the center of the family of similar ellipsoids is found in this basis by a sequence of projections. The coordinates of the center in this basis are the solution of linear system of equations. A quadratic form in N variables requires N projections. That is, the current method is an exact method. It is shown that the sequence of projections is equivalent to a special case of the Gram-Schmidt orthogonalization process. The current method enjoys an advantage not shared by the classic Method of Conjugate Gradients. The current method can be extended to nonlinear systems without modification. For nonlinear equations the Method of Conjugate Gradients has to be augmented with a line-search procedure. Results for linear and nonlinear problems are presented.

Electroosmosis of viscoelastic fluids over charge modulated surfaces in narrow confinements

NASA Astrophysics Data System (ADS)

Ghosh, Uddipta; Chakraborty, Suman

2015-06-01

In the present work, we attempt to analyze the electroosmotic flow of a viscoelastic fluid, following quasi-linear constitutive behavior, over charge modulated surfaces in narrow confinements. We obtain analytical solutions for the flow field for thin electrical double layer (EDL) limit through asymptotic analysis for small Deborah numbers. We show that a combination of matched and regular asymptotic expansion is needed for the thin EDL limit. We subsequently determine the modified Smoluchowski slip velocity for viscoelastic fluids and show that the quasi-linear nature of the constitutive behavior adds to the periodicity of the flow. We also obtain the net throughput in the channel and demonstrate its relative decrement as compared to that of a Newtonian fluid. Our results may have potential implications towards augmenting microfluidic mixing by exploiting electrokinetic transport of viscoelastic fluids over charge modulated surfaces.

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.

PubMed

Nakano, Masahiko; Yoshikawa, Takeshi; Hirata, So; Seino, Junji; Nakai, Hiromi

2017-11-05

We have implemented a linear-scaling divide-and-conquer (DC)-based higher-order coupled-cluster (CC) and Møller-Plesset perturbation theories (MPPT) as well as their combinations automatically by means of the tensor contraction engine, which is a computerized symbolic algebra system. The DC-based energy expressions of the standard CC and MPPT methods and the CC methods augmented with a perturbation correction were proposed for up to high excitation orders [e.g., CCSDTQ, MP4, and CCSD(2) TQ ]. The numerical assessment for hydrogen halide chains, polyene chains, and first coordination sphere (C1) model of photoactive yellow protein has revealed that the DC-based correlation methods provide reliable correlation energies with significantly less computational cost than that of the conventional implementations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Electronic, thermoelectric and transport properties of cesium cadmium trifluoride: A DFT study

NASA Astrophysics Data System (ADS)

Abraham, Jisha Annie; Pagare, G.; Sanyal, Sankar P.

2018-04-01

The full potential linearized augmented plane wave method based on density functional theory is employed to investigate the electronic structure of CsCdF3. The electronic properties of this compound have been studied from the band structure plot and density of states. The presence of indirect energy gap reveals its insulating nature. Using constant relaxation time, the electrical conductivity, electronic thermal conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory. We have also studied the temperature dependence of thermoelectric properties of this compound.

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

Zuo, Zhiqi

The Full Potential Linear Augmented Plane Wave (FPLAPW or FLAPW) method is used for a spin-polarized band calculation for ordered Fe 3Pt. As major purpose, the momentum distributions of the spin-polarized electrons are calculated and compared with results from a magnetic Compton scattering measurement. To get related information, the electronic behavior is also analyzed by examining the partial densities of states and the spatial electron distributions; the role of alloying effects is then explored by studying the electrons in some related alloys: Fe 3Ni, Fe 3Pd, Ni 3Pt and Co 3Pt.

A Nonlinear Dynamic Inversion Predictor-Based Model Reference Adaptive Controller for a Generic Transport Model

NASA Technical Reports Server (NTRS)

Campbell, Stefan F.; Kaneshige, John T.

2010-01-01

Presented here is a Predictor-Based Model Reference Adaptive Control (PMRAC) architecture for a generic transport aircraft. At its core, this architecture features a three-axis, non-linear, dynamic-inversion controller. Command inputs for this baseline controller are provided by pilot roll-rate, pitch-rate, and sideslip commands. This paper will first thoroughly present the baseline controller followed by a description of the PMRAC adaptive augmentation to this control system. Results are presented via a full-scale, nonlinear simulation of NASA s Generic Transport Model (GTM).

The Mobility and Dispersal of Augmented Gravel in Upland Channels: a Knowledge-limited Practise in Supply-limited Channels

NASA Astrophysics Data System (ADS)

Downs, P. W.; Gilvear, D. J.

2017-12-01

Most river restoration research has been directed at rivers in the highly populated alluvial lowlands: significantly less is known about effectively rehabilitating upland channels, in part because the dynamics of sediment transfer are less well understood. Upland gravel augmentation is thus both a somewhat unproven method for rehabilitating degraded aquatic habitats in sediment-poor reaches, but also a natural experiment in better understanding sediment dynamics in steep, hydraulically-complex river channels. Monitoring on the River Avon in SW England since Water Year (WY) 2015 uses seismic impact plates, RFID-tagged particles and detailed channel bed mapping to establish the mobility rates of augmented particles, their dispersal distances and settling locations relative to flows received. Particles are highly, and equally, mobile: in WY2015, 17 sub-bankfull flows moved at least 60% of augmented particles with volumetric movement non-linearly correlated to flow energy but not to particle size. Waning rates of transport over the year suggest supply limitations. This relationship breaks down early in WY2017 where a two-year flow event moved 40% of the particles in just two months - confounding factors may include particle mass differences and particle supplies from upstream. Median particle travel distances correlate well to energy applied and suggest a long-tailed fan of dispersal with supplemental controls including channel curvature, boulder presence and stream power. Locally, particles are deposited preferentially around boulders and in sheltered river margins but also perched in clusters above the low-flow channel. High tracer mobility makes median transport distances highly dependent on the survey length - in WY2017 some particles travelled 300 m in a 3-month period that included the two-year flood event. Further, in WY2017 median transport distance as a function of volumetric transport suggested significant transport beyond the target reach. The observed particle dynamics thus have implications both for the biological effectiveness of gravel augmentation and the efficacy criterion of `minimum mobility'. They also reflect the challenges inherent to constraint-limited natural experiments that are, conversely, important in proving the value of geomorphology to resource managers.

Pulmonary Vascular Response Patterns During Exercise in Left Ventricular Systolic Dysfunction Predict Exercise Capacity and Outcomes

PubMed Central

Lewis, Gregory D.; Murphy, Ryan M.; Shah, Ravi V.; Pappagianopoulos, Paul P.; Malhotra, Rajeev; Bloch, Kenneth D.; Systrom, David M.; Semigran, Marc J.

2012-01-01

Background Elevated resting pulmonary arterial pressure (PAP) in patients with left ventricular systolic dysfunction (LVSD) purports a poor prognosis. However, PAP response patterns to exercise in LVSD and their relationship to functional capacity and outcomes have not been characterized. Methods and Results Sixty consecutive patients with LVSD (age 60±12 years, LV ejection fraction 0.31±0.07, mean±SD) and 19 controls underwent maximum incremental cardiopulmonary exercise testing with simultaneous hemodynamic monitoring. During low-level exercise (30 Watts), LVSD subjects compared to controls, had greater augmentation in mean PAPs (15±1 vs. 5±1 mmHg), transpulmonary gradients (5±1 vs. 1±1 mmHg), and effective PA elastance (0.05±0.02 vs. −0.03±0.01 mmHg/ml, p<0.0001 for all). A linear increment in PAP relative to work (0.28±0.12 mmHg/watt) was observed in 65% of LVSD patients, which exceeded that observed in controls (0.07±0.02 mmHg/watt, P<0.0001). Exercise capacity and survival was worse in patients with a PAP/watt slope above the median than in patients with a lower slope. In the remaining 35% of LVSD patients, exercise induced a steep initial increment in PAP (0.41±0.16 mmHg/watt) followed by a plateau. The plateau pattern, compared to a linear pattern, was associated with reduced peak VO2 (10.6±2.6 vs. 13.1±4.0 ml/kg/min, P=0.005), lower right ventricular stroke work index augmentation with exercise (5.7±3.8 vs. 9.7±5.0 g/m2, P=0.002), and increased mortality (HR 8.1, 95% CI 2.7-23.8, P<0.001). Conclusions A steep increment in PAP during exercise and failure to augment PAP throughout exercise are associated with decreased exercise capacity and survival in patients with LVSD, and may therefore represent therapeutic targets. Clinical Trial Information URL: http://www.clinicaltrials.gov. Unique Identifier: NCT00309790) PMID:21292991

Designing Superhard Materials by Incorporating Boron Into Heavy Transition Metals

NASA Astrophysics Data System (ADS)

Liang, Yongcheng; Li, Anhu; Zhao, Jianzhi; Zhang, Wenqing

First-principles calculations on the incompressibility, elasticity and hardness of the Os, OsB2, Re, and ReB2 materials have systematically been performed by the plane-wave basis pseudopotential method. Transition metals Os and Re, which have high bulk modulus but low hardness, can be converted into hard materials by combining them with small B atoms. Moreover, electronic and structural mechanisms of ReB2 and OsB2 are analyzed in detail and compared. It is shown that incorporating small B atoms into heavy transition metals should be a valid pathway to obtain new superhard materials.

An array effect of wave energy farm buoys

NASA Astrophysics Data System (ADS)

Kweon, Hyuck-Min; Lee, Jung-Lyul

2012-12-01

An ocean buoy energy farm is considered for Green energy generation and delivery to small towns along the Korean coast. The present studypresents that the floating buoy-type energy farm appears to be sufficiently feasible fortrapping more energy compared to afixed cylinder duck array. It is also seen from the numerical resultsthat the resonated waves between spaced buoys are further trapped by floating buoy motion.Our numerical study is analyzed by a plane-wave approximation, in which evanescent mode effects are included in a modified mild-slope equation based on the scattering characteristics for a single buoy.

Mott Transition in GdMnO3: an Ab Initio Study

NASA Astrophysics Data System (ADS)

Ferreira, W. S.; Moreira, E.; Frazão, N. F.

2018-04-01

Orthorhombic GdMnO3 is studied using density functional theory considering the pseudo-potential plane-wave method within local-spin-density approximation, LSDA. The electronic band structure and density of states, for several hydrostatic pressures, are studied. The Mott transition was observed at 60 GPa. Calculated lattice parameters are close to the experimental measurements, and some indirect band gaps (S→Γ) were obtained within the LSDA level of calculation, between the occupied O-2 p and unoccupied Gd-4 f states. The variation of the gap reduces with increasing pressure, being well fitted to a quadratic function.

Process of establishing a plane-wave system on ice cover over a dipole moving uniformly in an ideal fluid column

NASA Astrophysics Data System (ADS)

Il'ichev, A. T.; Savin, A. S.

2017-12-01

We consider a planar evolution problem for perturbations of the ice cover by a dipole starting its uniform rectilinear horizontal motion in a column of an initially stationary fluid. Using asymptotic Fourier analysis, we show that at supercritical velocities, waves of two types form on the water-ice interface. We describe the process of establishing these waves during the dipole motion. We assume that the fluid is ideal and incompressible and its motion is potential. The ice cover is modeled by the Kirchhoff-Love plate.

Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

NASA Astrophysics Data System (ADS)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

Circularly polarized guided modes in dielectrically chiral photonic crystal fiber.

PubMed

Li, Junqing; Su, Qiyao; Cao, Yusheng

2010-08-15

The effect of dielectric chirality on the polarization states and mode indices of guided modes in photonic crystal fiber (PCF) is investigated by a modified plane-wave expansion (PWE) method. Using a solid-core chiral PCF as a numerical example, we show that circular polarization is the eigenstate of the fundamental mode. Mode index divergence between right-handed circularly polarized (RCP) and left-handed circularly polarized (LCP) states is demonstrated. Chirality's effect on mode index and circular birefringence (CB) in such a PCF is found to be similar to that in bulk chiral media.

Simulation of wave propagation in three-dimensional random media

NASA Astrophysics Data System (ADS)

Coles, Wm. A.; Filice, J. P.; Frehlich, R. G.; Yadlowsky, M.

1995-04-01

Quantitative error analyses for the simulation of wave propagation in three-dimensional random media, when narrow angular scattering is assumed, are presented for plane-wave and spherical-wave geometry. This includes the errors that result from finite grid size, finite simulation dimensions, and the separation of the two-dimensional screens along the propagation direction. Simple error scalings are determined for power-law spectra of the random refractive indices of the media. The effects of a finite inner scale are also considered. The spatial spectra of the intensity errors are calculated and compared with the spatial spectra of

Supersymmetric Yang-Mills theory on conformal supergravity backgrounds in ten dimensions

NASA Astrophysics Data System (ADS)

de Medeiros, Paul; Figueroa-O'Farrill, José

2016-03-01

We consider bosonic supersymmetric backgrounds of ten-dimensional conformal supergravity. Up to local conformal isometry, we classify the maximally supersymmetric backgrounds, determine their conformal symmetry superalgebras and show how they arise as near-horizon geometries of certain half-BPS backgrounds or as a plane-wave limit thereof. We then show how to define Yang-Mills theory with rigid supersymmetry on any supersymmetric conformal supergravity background and, in particular, on the maximally supersymmetric backgrounds. We conclude by commenting on a striking resemblance between the supersymmetric backgrounds of ten-dimensional conformal supergravity and those of eleven-dimensional Poincaré supergravity.

Waveguide Calibrator for Multi-Element Probe Calibration

NASA Technical Reports Server (NTRS)

Sommerfeldt, Scott D.; Blotter, Jonathan D.

2007-01-01

A calibrator, referred to as the spider design, can be used to calibrate probes incorporating multiple acoustic sensing elements. The application is an acoustic energy density probe, although the calibrator can be used for other types of acoustic probes. The calibrator relies on the use of acoustic waveguide technology to produce the same acoustic field at each of the sensing elements. As a result, the sensing elements can be separated from each other, but still calibrated through use of the acoustic waveguides. Standard calibration techniques involve placement of an individual microphone into a small cavity with a known, uniform pressure to perform the calibration. If a cavity is manufactured with sufficient size to insert the energy density probe, it has been found that a uniform pressure field can only be created at very low frequencies, due to the size of the probe. The size of the energy density probe prevents one from having the same pressure at each microphone in a cavity, due to the wave effects. The "spider" design probe is effective in calibrating multiple microphones separated from each other. The spider design ensures that the same wave effects exist for each microphone, each with an indivdual sound path. The calibrator s speaker is mounted at one end of a 14-cm-long and 4.1-cm diameter small plane-wave tube. This length was chosen so that the first evanescent cross mode of the plane-wave tube would be attenuated by about 90 dB, thus leaving just the plane wave at the termination plane of the tube. The tube terminates with a small, acrylic plate with five holes placed symmetrically about the axis of the speaker. Four ports are included for the four microphones on the probe. The fifth port is included for the pre-calibrated reference microphone. The ports in the acrylic plate are in turn connected to the probe sensing elements via flexible PVC tubes. These five tubes are the same length, so the acoustic wave effects are the same in each tube. The flexible nature of the tubes allows them to be positioned so that each tube terminates at one of the microphones of the energy density probe, which is mounted in the acrylic structure, or the calibrated reference microphone. Tests performed verify that the pressure did not vary due to bends in the tubes. The results of these tests indicate that the average sound pressure level in the tubes varied by only 0.03 dB as the tubes were bent to various angles. The current calibrator design is effective up to a frequency of approximately 4.5 kHz. This upper design frequency is largely due to the diameter of the plane-wave tubes.

Stability and Control CFD Investigations of a Generic 53 Degree Swept UCAV Configuration

NASA Technical Reports Server (NTRS)

Frink, Neal T.

2014-01-01

NATO STO Task Group AVT-201 on "Extended Assessment of Reliable Stability & Control Prediction Methods for NATO Air Vehicles" is studying various computational approaches to predict stability and control parameters for aircraft undergoing non-linear flight conditions. This paper contributes an assessment through correlations with wind tunnel data for the state of aerodynamic predictive capability of time-accurate RANS methodology on the group's focus configuration, a 53deg swept and twisted lambda wing UCAV, undergoing a variety of roll, pitch, and yaw motions. The vehicle aerodynamics is dominated by the complex non-linear physics of round leading-edge vortex flow separation. Correlations with experimental data are made for static longitudinal/lateral sweeps, and at varying frequencies of prescribed roll/pitch/yaw sinusoidal motion for the vehicle operating with and without control surfaces. The data and the derived understanding should prove useful to the AVT-201 team and other researchers who are developing techniques for augmenting flight simulation models from low-speed CFD predictions of aircraft traversing non-linear regions of a flight envelope.

New dual asymmetric CEC linear Fresnel concentrator for evacuated tubular receivers

NASA Astrophysics Data System (ADS)

Canavarro, Diogo; Chaves, Julio; Collares-Pereira, Manuel

2017-06-01

Linear Fresnel Reflector concentrators (LFR) are a potential solution for low-cost electricity production. Nevertheless in order to become more competitive with other CSP (Concentrated Solar Power) technologies, in particular with the Parabolic Trough concentrator, their overall solar to electricity efficiencies must increase. A possible path to achieve this goal is to increase the concentration factor, hence increasing the working temperatures for higher thermodynamic efficiency (more energy collection) and decrease the total number of rows of the solar field (less parasitic losses and corresponding cost reduction). This paper presents a dual asymmetric CEC-type (Compound Elliptical Concentrator) LFR (Linear Fresnel Concentrator) for evacuated tubular receivers. The concentrator is designed for a high concentration factor, presenting an asymmetric configuration enabling a very compact solution. The CEC-type secondary mirror is introduced to accommodate very high concentration values with a wide enough acceptance-angle (augmenting optical tolerances) for simple mechanical tracking solutions, achieving a higher CAP (Concentration Acceptance Product) in comparison with conventional LFR solutions. The paper presents an optical and thermal analysis of the concentrator using two different locations, Faro (Portugal) and Hurghada (Egypt).

A linear quadratic Gaussian with loop transfer recovery proximity operations autopilot for spacecraft. M.S. Thesis - MIT

NASA Technical Reports Server (NTRS)

Chen, George T.

1987-01-01

An automatic control scheme for spacecraft proximity operations is presented. The controller is capable of holding the vehicle at a prescribed location relative to a target, or maneuvering it to a different relative position using straight line-of-sight translations. The autopilot uses a feedforward loop to initiate and terminate maneuvers, and for operations at nonequilibrium set-points. A multivariate feedback loop facilitates precise position and velocity control in the presence of sensor noise. The feedback loop is formulated using the Linear Quadratic Gaussian (LQG) with Loop Transfer Recovery (LTR) design procedure. Linear models of spacecraft dynamics, adapted from Clohessey-Wiltshire Equations, are augmented and loop shaping techniques are applied to design a target feedback loop. The loop transfer recovery procedure is used to recover the frequency domain properties of the target feedback loop. The resulting compensator is integrated into an autopilot which is tested in a high fidelity Space Shuttle Simulator. The autopilot performance is evaluated for a variety of proximity operations tasks envisioned for future Shuttle flights.

A direct application of the non-linear inverse transformation flight control system design on a STOVL aircraft

NASA Technical Reports Server (NTRS)

Chung, W. W.; Mcneill, W. E.; Stortz, M. W.

1993-01-01

The nonlinear inverse transformation flight control system design method is applied to the Lockheed Ft. Worth Company's E-7D short takeoff and vertical land (STOVL) supersonic fighter/attack aircraft design with a modified General Electric F110 engine which has augmented propulsive lift capability. The system is fully augmented to provide flight path control and velocity control, and rate command attitude hold for angular axes during the transition and hover operations. In cruise mode, the flight control system is configured to provide direct thrust command, rate command attitude hold for pitch and roll axes, and sideslip command with turn coordination. A control selector based on the nonlinear inverse transformation method is designed specifically to be compatible with the propulsion system's physical configuration which has a two dimensional convergent-divergent aft nozzle, a vectorable ventral nozzle, and a thrust augmented ejector. The nonlinear inverse transformation is used to determine the propulsive forces and nozzle deflections, which in combination with the aerodynamic forces and moments (including propulsive induced contributions), and gravitational force, are required to achieve the longitudinal and vertical acceleration commands. The longitudinal control axes are fully decoupled within the propulsion system's performance envelope. A piloted motion-base flight simulation was conducted on the Vertical Motion Simulator (VMS) at NASA Ames Research Center to examine the handling qualities of this design. Based on results of the simulation, refinements to the control system have been made and will also be covered in the report.

Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn/sub 2/ and ZrV/sub 2/

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

Huang, M.; Jansen, H.J.F.; Freeman, A.J.

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn/sub 2/ and ZrV/sub 2/ have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to amore » much higher value of the density of states at E/sub F/ in ZnZr/sub 2/. The most important difference between the materials ZrZn/sub 2/ and ZrV/sub 2/ is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter ..mu../sub sp/. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr/sub 2/.« less

Exogrip: assisted hand strength glove - biomed 2011.

PubMed

Best, Jade E; Bostick, Nehemiah F; Connelly, John R; Dunn, Michael G; Gelles, Richard A; Norvell, Elizabeth K; Waugaman, William B; Mims, Capt Willie H

2011-01-01

A large number of American troops fighting in Afghanistan and Iraq have received wounds in their upper extremities leading to significant nerve damage and loss of strength. These injuries impair their ability to perform day-to-day tasks such as lifting a cup of coffee or opening a door. Although the cause of some injuries in service-people is often unique to their employment, civilian employees in other industries are also plagued with similar physical damage due to other kinds of injuries. Our goal is to develop a device to augment the strength of injured troops and civilian workers so they can perform everyday tasks despite their physical limitations. The ExoGrip is a glove designed to provide this necessary strength augmentation. The ExoGrip consists primarily of pressure sensors, linear actuators, and a microcontroller to provide a force multiplier based on a person’s strength. The goal of the first phase of the project was to conduct research and also produce a working prototype of one finger. This goal was achieved by a group of classmates who started the project a year before. Their research and feasibility analysis ended in the mechanical movement of a single finger when the sensors were activated. The next phase of this project is to design and integrate a working prototype that manipulates all four fingers, while keeping the thumb in a fixed position. This paper describes the integration of new microcontrollers, linear actuators utilizing pulse width modulation technology, and improved pressure sensors needed to manipulate the fingers, as well as laying the foundation for future testing and development of a final product.

Integration of system identification and finite element modelling of nonlinear vibrating structures

NASA Astrophysics Data System (ADS)

Cooper, Samson B.; DiMaio, Dario; Ewins, David J.

2018-03-01

The Finite Element Method (FEM), Experimental modal analysis (EMA) and other linear analysis techniques have been established as reliable tools for the dynamic analysis of engineering structures. They are often used to provide solutions to small and large structures and other variety of cases in structural dynamics, even those exhibiting a certain degree of nonlinearity. Unfortunately, when the nonlinear effects are substantial or the accuracy of the predicted response is of vital importance, a linear finite element model will generally prove to be unsatisfactory. As a result, the validated linear FE model requires further enhancement so that it can represent and predict the nonlinear behaviour exhibited by the structure. In this paper, a pragmatic approach to integrating test-based system identification and FE modelling of a nonlinear structure is presented. This integration is based on three different phases: the first phase involves the derivation of an Underlying Linear Model (ULM) of the structure, the second phase includes experiment-based nonlinear identification using measured time series and the third phase covers augmenting the linear FE model and experimental validation of the nonlinear FE model. The proposed case study is demonstrated on a twin cantilever beam assembly coupled with a flexible arch shaped beam. In this case, polynomial-type nonlinearities are identified and validated with force-controlled stepped-sine test data at several excitation levels.

Current Status of Tissue-Engineered Scaffolds for Rotator Cuff Repair.

PubMed

Chainani, Abby; Little, Dianne

2016-06-01

Rotator cuff tears continue to be at significant risk for re-tear or for failure to heal after surgical repair despite the use of a variety of surgical techniques and augmentation devices. Therefore, there is a need for functionalized scaffold strategies to provide sustained mechanical augmentation during the critical first 12-weeks following repair, and to enhance the healing potential of the repaired tendon and tendon-bone interface. Tissue engineered approaches that combine the use of scaffolds, cells, and bioactive molecules towards promising new solutions for rotator cuff repair are reviewed. The ideal scaffold should have adequate initial mechanical properties, be slowly degrading or non-degradable, have non-toxic degradation products, enhance cell growth, infiltration and differentiation, promote regeneration of the tendon-bone interface, be biocompatible and have excellent suture retention and handling properties. Scaffolds that closely match the inhomogeneity and non-linearity of the native rotator cuff may significantly advance the field. While substantial pre-clinical work remains to be done, continued progress in overcoming current tissue engineering challenges should allow for successful clinical translation.

Current Status of Tissue-Engineered Scaffolds for Rotator Cuff Repair

PubMed Central

Chainani, Abby; Little, Dianne

2015-01-01

Rotator cuff tears continue to be at significant risk for re-tear or for failure to heal after surgical repair despite the use of a variety of surgical techniques and augmentation devices. Therefore, there is a need for functionalized scaffold strategies to provide sustained mechanical augmentation during the critical first 12-weeks following repair, and to enhance the healing potential of the repaired tendon and tendon-bone interface. Tissue engineered approaches that combine the use of scaffolds, cells, and bioactive molecules towards promising new solutions for rotator cuff repair are reviewed. The ideal scaffold should have adequate initial mechanical properties, be slowly degrading or non-degradable, have non-toxic degradation products, enhance cell growth, infiltration and differentiation, promote regeneration of the tendon-bone interface, be biocompatible and have excellent suture retention and handling properties. Scaffolds that closely match the inhomogeneity and non-linearity of the native rotator cuff may significantly advance the field. While substantial pre-clinical work remains to be done, continued progress in overcoming current tissue engineering challenges should allow for successful clinical translation. PMID:27346922

On Parallel Push-Relabel based Algorithms for Bipartite Maximum Matching

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

Langguth, Johannes; Azad, Md Ariful; Halappanavar, Mahantesh

2014-07-01

We study multithreaded push-relabel based algorithms for computing maximum cardinality matching in bipartite graphs. Matching is a fundamental combinatorial (graph) problem with applications in a wide variety of problems in science and engineering. We are motivated by its use in the context of sparse linear solvers for computing maximum transversal of a matrix. We implement and test our algorithms on several multi-socket multicore systems and compare their performance to state-of-the-art augmenting path-based serial and parallel algorithms using a testset comprised of a wide range of real-world instances. Building on several heuristics for enhancing performance, we demonstrate good scaling for themore » parallel push-relabel algorithm. We show that it is comparable to the best augmenting path-based algorithms for bipartite matching. To the best of our knowledge, this is the first extensive study of multithreaded push-relabel based algorithms. In addition to a direct impact on the applications using matching, the proposed algorithmic techniques can be extended to preflow-push based algorithms for computing maximum flow in graphs.« less

Condition Monitoring for Helicopter Data. Appendix A

NASA Technical Reports Server (NTRS)

Wen, Fang; Willett, Peter; Deb, Somnath

2000-01-01

In this paper the classical "Westland" set of empirical accelerometer helicopter data is analyzed with the aim of condition monitoring for diagnostic purposes. The goal is to determine features for failure events from these data, via a proprietary signal processing toolbox, and to weigh these according to a variety of classification algorithms. As regards signal processing, it appears that the autoregressive (AR) coefficients from a simple linear model encapsulate a great deal of information in a relatively few measurements; it has also been found that augmentation of these by harmonic and other parameters can improve classification significantly. As regards classification, several techniques have been explored, among these restricted Coulomb energy (RCE) networks, learning vector quantization (LVQ), Gaussian mixture classifiers and decision trees. A problem with these approaches, and in common with many classification paradigms, is that augmentation of the feature dimension can degrade classification ability. Thus, we also introduce the Bayesian data reduction algorithm (BDRA), which imposes a Dirichlet prior on training data and is thus able to quantify probability of error in an exact manner, such that features may be discarded or coarsened appropriately.

Detailed design of a Ride Quality Augmentation System for commuter aircraft

NASA Technical Reports Server (NTRS)

Suikat, Reiner; Donaldson, Kent E.; Downing, David R.

1989-01-01

The design of a Ride Quality Augmentation System (RQAS) for commuter aircraft is documented. The RQAS is designed for a Cessna 402B, an 8 passenger prop twin representative to this class of aircraft. The purpose of the RQAS is the reduction of vertical and lateral accelerations of the aircraft due to atmospheric turbulence by the application of active control. The detailed design of the hardware (the aircraft modifications, the Ride Quality Instrumentation System (RQIS), and the required computer software) is examined. The aircraft modifications, consisting of the dedicated control surfaces and the hydraulic actuation system, were designed at Cessna Aircraft by Kansas University-Flight Research Laboratory. The instrumentation system, which consist of the sensor package, the flight computer, a Data Acquisition System, and the pilot and test engineer control panels, was designed by NASA-Langley. The overall system design and the design of the software, both for flight control algorithms and ground system checkout are detailed. The system performance is predicted from linear simulation results and from power spectral densities of the aircraft response to a Dryden gust. The results indicate that both accelerations are possible.

Alcoholism Detection by Data Augmentation and Convolutional Neural Network with Stochastic Pooling.

PubMed

Wang, Shui-Hua; Lv, Yi-Ding; Sui, Yuxiu; Liu, Shuai; Wang, Su-Jing; Zhang, Yu-Dong

2017-11-17

Alcohol use disorder (AUD) is an important brain disease. It alters the brain structure. Recently, scholars tend to use computer vision based techniques to detect AUD. We collected 235 subjects, 114 alcoholic and 121 non-alcoholic. Among the 235 image, 100 images were used as training set, and data augmentation method was used. The rest 135 images were used as test set. Further, we chose the latest powerful technique-convolutional neural network (CNN) based on convolutional layer, rectified linear unit layer, pooling layer, fully connected layer, and softmax layer. We also compared three different pooling techniques: max pooling, average pooling, and stochastic pooling. The results showed that our method achieved a sensitivity of 96.88%, a specificity of 97.18%, and an accuracy of 97.04%. Our method was better than three state-of-the-art approaches. Besides, stochastic pooling performed better than other max pooling and average pooling. We validated CNN with five convolution layers and two fully connected layers performed the best. The GPU yielded a 149× acceleration in training and a 166× acceleration in test, compared to CPU.

Sliding Mode Observer-Based Current Sensor Fault Reconstruction and Unknown Load Disturbance Estimation for PMSM Driven System.

PubMed

Zhao, Kaihui; Li, Peng; Zhang, Changfan; Li, Xiangfei; He, Jing; Lin, Yuliang

2017-12-06

This paper proposes a new scheme of reconstructing current sensor faults and estimating unknown load disturbance for a permanent magnet synchronous motor (PMSM)-driven system. First, the original PMSM system is transformed into two subsystems; the first subsystem has unknown system load disturbances, which are unrelated to sensor faults, and the second subsystem has sensor faults, but is free from unknown load disturbances. Introducing a new state variable, the augmented subsystem that has sensor faults can be transformed into having actuator faults. Second, two sliding mode observers (SMOs) are designed: the unknown load disturbance is estimated by the first SMO in the subsystem, which has unknown load disturbance, and the sensor faults can be reconstructed using the second SMO in the augmented subsystem, which has sensor faults. The gains of the proposed SMOs and their stability analysis are developed via the solution of linear matrix inequality (LMI). Finally, the effectiveness of the proposed scheme was verified by simulations and experiments. The results demonstrate that the proposed scheme can reconstruct current sensor faults and estimate unknown load disturbance for the PMSM-driven system.

On feature augmentation for semantic argument classification of the Quran English translation using support vector machine

NASA Astrophysics Data System (ADS)

Khaira Batubara, Dina; Arif Bijaksana, Moch; Adiwijaya

2018-03-01

Research on the semantic argument classification requires semantically labeled data in large numbers, called corpus. Because building a corpus is costly and time-consuming, recently many studies have used existing corpus as the training data to conduct semantic argument classification research on new domain. But previous studies have proven that there is a significant decrease in performance when classifying semantic arguments on different domain between the training and the testing data. The main problem is when there is a new argument that found in the testing data but it is not found in the training data. This research carries on semantic argument classification on a new domain that is Quran English Translation by utilizing Propbank corpus as the training data. To recognize the new argument in the training data, this research proposes four new features for extending the argument features in the training data. By using SVM Linear, the experiment has proven that augmenting the proposed features to the baseline system with some combinations option improve the performance of semantic argument classification on Quran data using Propbank Corpus as training data.

Estimating the electron energy distribution during ionospheric modification from spectrographic airglow measurements

NASA Astrophysics Data System (ADS)

Hysell, D. L.; Varney, R. H.; Vlasov, M. N.; Nossa, E.; Watkins, B.; Pedersen, T.; Huba, J. D.

2012-02-01

The electron energy distribution during an F region ionospheric modification experiment at the HAARP facility near Gakona, Alaska, is inferred from spectrographic airglow emission data. Emission lines at 630.0, 557.7, and 844.6 nm are considered along with the absence of detectable emissions at 427.8 nm. Estimating the electron energy distribution function from the airglow data is a problem in classical linear inverse theory. We describe an augmented version of the method of Backus and Gilbert which we use to invert the data. The method optimizes the model resolution, the precision of the mapping between the actual electron energy distribution and its estimate. Here, the method has also been augmented so as to limit the model prediction error. Model estimates of the suprathermal electron energy distribution versus energy and altitude are incorporated in the inverse problem formulation as representer functions. Our methodology indicates a heater-induced electron energy distribution with a broad peak near 5 eV that decreases approximately exponentially by 30 dB between 5-50 eV.

Rat isolated phrenic nerve-diaphragm preparation for pharmacological study of muscle spindle afferent activity: effect of oxotremorine.

PubMed Central

Ganguly, D K; Nath, D N; Ross, H G; Vedasiromoni, J R

1978-01-01

1. Muscle spindle afferent discharges exhibiting an approximately linear length-frequency relation could be recorded from the phrenic nerve in the isolated phrenic nerve-diaphragm preparation of the rat. 2. Muscle spindle afferent discharges could be identified by their characteristic "spindle pause" during muscle contraction and by their response to succinylcholine. 3. Cholinergic influence on spontaneous and stretch-induced afferent discharges was indicated by the augmentation produced by physostigmine and acetylcholine. (+)-Tubocurarine, but not atropine, prevented this augmentation indicating the presence of curariform cholinoceptors in muscle spindles. 4. Acetylcholine did not appear to be involved in the genesis of spindle afferent discharges as incubation with hemicholinium-3 and (+)-tubocurarine failed to affect the rate of spontaneous and stretch-induced spindle discharges. 5. Oxotremorine markedly increased the rate of spontaneous and stretch-induced spindle afferent discharges and this effect was prevented in the presence of hemicholinium-3 and (+)-tubocurarine. 6. These results with oxotremorine are of interest in connection with the observation that muscle spindle afferents and hyperactive in Parkinsonian patients. PMID:151569

Krylov-Subspace Recycling via the POD-Augmented Conjugate-Gradient Method

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

Carlberg, Kevin; Forstall, Virginia; Tuminaro, Ray

This paper presents a new Krylov-subspace-recycling method for efficiently solving sequences of linear systems of equations characterized by varying right-hand sides and symmetric-positive-definite matrices. As opposed to typical truncation strategies used in recycling such as deflation, we propose a truncation method inspired by goal-oriented proper orthogonal decomposition (POD) from model reduction. This idea is based on the observation that model reduction aims to compute a low-dimensional subspace that contains an accurate solution; as such, we expect the proposed method to generate a low-dimensional subspace that is well suited for computing solutions that can satisfy inexact tolerances. In particular, we proposemore » specific goal-oriented POD `ingredients' that align the optimality properties of POD with the objective of Krylov-subspace recycling. To compute solutions in the resulting 'augmented' POD subspace, we propose a hybrid direct/iterative three-stage method that leverages 1) the optimal ordering of POD basis vectors, and 2) well-conditioned reduced matrices. Numerical experiments performed on solid-mechanics problems highlight the benefits of the proposed method over existing approaches for Krylov-subspace recycling.« less

Krylov-Subspace Recycling via the POD-Augmented Conjugate-Gradient Method

DOE PAGES

Carlberg, Kevin; Forstall, Virginia; Tuminaro, Ray

2016-01-01

This paper presents a new Krylov-subspace-recycling method for efficiently solving sequences of linear systems of equations characterized by varying right-hand sides and symmetric-positive-definite matrices. As opposed to typical truncation strategies used in recycling such as deflation, we propose a truncation method inspired by goal-oriented proper orthogonal decomposition (POD) from model reduction. This idea is based on the observation that model reduction aims to compute a low-dimensional subspace that contains an accurate solution; as such, we expect the proposed method to generate a low-dimensional subspace that is well suited for computing solutions that can satisfy inexact tolerances. In particular, we proposemore » specific goal-oriented POD `ingredients' that align the optimality properties of POD with the objective of Krylov-subspace recycling. To compute solutions in the resulting 'augmented' POD subspace, we propose a hybrid direct/iterative three-stage method that leverages 1) the optimal ordering of POD basis vectors, and 2) well-conditioned reduced matrices. Numerical experiments performed on solid-mechanics problems highlight the benefits of the proposed method over existing approaches for Krylov-subspace recycling.« less

Deep neural network features for horses identity recognition using multiview horses' face pattern

NASA Astrophysics Data System (ADS)

Jarraya, Islem; Ouarda, Wael; Alimi, Adel M.

2017-03-01

To control the state of horses in the born, breeders needs a monitoring system with a surveillance camera that can identify and distinguish between horses. We proposed in [5] a method of horse's identification at a distance using the frontal facial biometric modality. Due to the change of views, the face recognition becomes more difficult. In this paper, the number of images used in our THoDBRL'2015 database (Tunisian Horses DataBase of Regim Lab) is augmented by adding other images of other views. Thus, we used front, right and left profile face's view. Moreover, we suggested an approach for multiview face recognition. First, we proposed to use the Gabor filter for face characterization. Next, due to the augmentation of the number of images, and the large number of Gabor features, we proposed to test the Deep Neural Network with the auto-encoder to obtain the more pertinent features and to reduce the size of features vector. Finally, we performed the proposed approach on our THoDBRL'2015 database and we used the linear SVM for classification.

Superrotation charge and supertranslation hair on black holes

DOE PAGES

Hawking, Stephen W.; Perry, Malcolm J.; Strominger, Andrew

2017-05-31

It is shown that black hole spacetimes in classical Einstein gravity are characterized by, in addition to their ADM mass M, momentummore » $$\\vec{P}$$, angular momentum $$\\vec{J}$$ and boost charge $$\\vec{/k}$$ , an infinite head of supertranslation hair. Furthermore, the distinct black holes are distinguished by classical superrotation charges measured at infinity. Solutions with supertranslation hair are diffeomorphic to the Schwarzschild spacetime, but the diffeomorphisms are part of the BMS subgroup and act nontrivially on the physical phase space. It is shown that a black hole can be supertranslated by throwing in an asymmetric shock wave. We derive a leading-order Bondi-gauge expression for the linearized horizon supertranslation charge and shown to generate, via the Dirac bracket, supertranslations on the linearized phase space of gravitational excitations of the horizon. The considerations of this paper are largely classical augmented by comments on their implications for the quantum theory.« less

Superrotation charge and supertranslation hair on black holes

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

Hawking, Stephen W.; Perry, Malcolm J.; Strominger, Andrew

It is shown that black hole spacetimes in classical Einstein gravity are characterized by, in addition to their ADM mass M, momentummore » $$\\vec{P}$$, angular momentum $$\\vec{J}$$ and boost charge $$\\vec{/k}$$ , an infinite head of supertranslation hair. Furthermore, the distinct black holes are distinguished by classical superrotation charges measured at infinity. Solutions with supertranslation hair are diffeomorphic to the Schwarzschild spacetime, but the diffeomorphisms are part of the BMS subgroup and act nontrivially on the physical phase space. It is shown that a black hole can be supertranslated by throwing in an asymmetric shock wave. We derive a leading-order Bondi-gauge expression for the linearized horizon supertranslation charge and shown to generate, via the Dirac bracket, supertranslations on the linearized phase space of gravitational excitations of the horizon. The considerations of this paper are largely classical augmented by comments on their implications for the quantum theory.« less

An analysis of approach navigation accuracy and guidance requirements for the grand tour mission to the outer planets

NASA Technical Reports Server (NTRS)

Jones, D. W.

1971-01-01

The navigation and guidance process for the Jupiter, Saturn and Uranus planetary encounter phases of the 1977 Grand Tour interior mission was simulated. Reference approach navigation accuracies were defined and the relative information content of the various observation types were evaluated. Reference encounter guidance requirements were defined, sensitivities to assumed simulation model parameters were determined and the adequacy of the linear estimation theory was assessed. A linear sequential estimator was used to provide an estimate of the augmented state vector, consisting of the six state variables of position and velocity plus the three components of a planet position bias. The guidance process was simulated using a nonspherical model of the execution errors. Computation algorithms which simulate the navigation and guidance process were derived from theory and implemented into two research-oriented computer programs, written in FORTRAN.

Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

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

Singh, D.; Clougherty, D.P.; MacLaren, J.M.

1991-10-01

The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan (Can. J. Phys. 58, 1200 (1980)) and of MacLaren, Clougherty, and Albers (Phys. Rev. B 42, 3205 (1990)). While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that themore » VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.« less

Linked exploratory visualizations for uncertain MR spectroscopy data

NASA Astrophysics Data System (ADS)

Feng, David; Kwock, Lester; Lee, Yueh; Taylor, Russell M., II

2010-01-01

We present a system for visualizing magnetic resonance spectroscopy (MRS) data sets. Using MRS, radiologists generate multiple 3D scalar fields of metabolite concentrations within the brain and compare them to anatomical magnetic resonance imaging. By understanding the relationship between metabolic makeup and anatomical structure, radiologists hope to better diagnose and treat tumors and lesions. Our system consists of three linked visualizations: a spatial glyph-based technique we call Scaled Data-Driven Spheres, a parallel coordinates visualization augmented to incorporate uncertainty in the data, and a slice plane for accurate data value extraction. The parallel coordinates visualization uses specialized brush interactions designed to help users identify nontrivial linear relationships between scalar fields. We describe two novel contributions to parallel coordinates visualizations: linear function brushing and new axis construction. Users have discovered significant relationships among metabolites and anatomy by linking interactions between the three visualizations.

Linked Exploratory Visualizations for Uncertain MR Spectroscopy Data

PubMed Central

Feng, David; Kwock, Lester; Lee, Yueh; Taylor, Russell M.

2010-01-01

We present a system for visualizing magnetic resonance spectroscopy (MRS) data sets. Using MRS, radiologists generate multiple 3D scalar fields of metabolite concentrations within the brain and compare them to anatomical magnetic resonance imaging. By understanding the relationship between metabolic makeup and anatomical structure, radiologists hope to better diagnose and treat tumors and lesions. Our system consists of three linked visualizations: a spatial glyph-based technique we call Scaled Data-Driven Spheres, a parallel coordinates visualization augmented to incorporate uncertainty in the data, and a slice plane for accurate data value extraction. The parallel coordinates visualization uses specialized brush interactions designed to help users identify nontrivial linear relationships between scalar fields. We describe two novel contributions to parallel coordinates visualizations: linear function brushing and new axis construction. Users have discovered significant relationships among metabolites and anatomy by linking interactions between the three visualizations. PMID:21152337

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

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

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Solving Graph Laplacian Systems Through Recursive Bisections and Two-Grid Preconditioning

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

Ponce, Colin; Vassilevski, Panayot S.

2016-02-18

We present a parallelizable direct method for computing the solution to graph Laplacian-based linear systems derived from graphs that can be hierarchically bipartitioned with small edge cuts. For a graph of size n with constant-size edge cuts, our method decomposes a graph Laplacian in time O(n log n), and then uses that decomposition to perform a linear solve in time O(n log n). We then use the developed technique to design a preconditioner for graph Laplacians that do not have this property. Finally, we augment this preconditioner with a two-grid method that accounts for much of the preconditioner's weaknesses. Wemore » present an analysis of this method, as well as a general theorem for the condition number of a general class of two-grid support graph-based preconditioners. Numerical experiments illustrate the performance of the studied methods.« less

Single link flexible beam testbed project. Thesis

NASA Technical Reports Server (NTRS)

Hughes, Declan

1992-01-01

This thesis describes the single link flexible beam testbed at the CLaMS laboratory in terms of its hardware, software, and linear model, and presents two controllers, each including a hub angle proportional-derivative (PD) feedback compensator and one augmented by a second static gain full state feedback loop, based upon a synthesized strictly positive real (SPR) output, that increases specific flexible mode pole damping ratios w.r.t the PD only case and hence reduces unwanted residual oscillation effects. Restricting full state feedback gains so as to produce a SPR open loop transfer function ensures that the associated compensator has an infinite gain margin and a phase margin of at least (-90, 90) degrees. Both experimental and simulation data are evaluated in order to compare some different observer performance when applied to the real testbed and to the linear model when uncompensated flexible modes are included.

Design and calibration of a six-axis MEMS sensor array for use in scoliosis correction surgery

NASA Astrophysics Data System (ADS)

Benfield, David; Yue, Shichao; Lou, Edmond; Moussa, Walied A.

2014-08-01

A six-axis sensor array has been developed to quantify the 3D force and moment loads applied in scoliosis correction surgery. Initially this device was developed to be applied during scoliosis correction surgery and augmented onto existing surgical instrumentation, however, use as a general load sensor is also feasible. The development has included the design, microfabrication, deployment and calibration of a sensor array. The sensor array consists of four membrane devices, each containing piezoresistive sensing elements, generating a total of 16 differential voltage outputs. The calibration procedure has made use of a custom built load application frame, which allows quantified forces and moments to be applied and compared to the outputs from the sensor array. Linear or non-linear calibration equations are generated to convert the voltage outputs from the sensor array back into 3D force and moment information for display or analysis.

Polar versus Cartesian velocity models for maneuvering target tracking with IMM

NASA Astrophysics Data System (ADS)

Laneuville, Dann

This paper compares various model sets in different IMM filters for the maneuvering target tracking problem. The aim is to see whether we can improve the tracking performance of what is certainly the most widely used model set in the literature for the maneuvering target tracking problem: a Nearly Constant Velocity model and a Nearly Coordinated Turn model. Our new challenger set consists of a mixed Cartesian position and polar velocity state vector to describe the uniform motion segments and is augmented with the turn rate to obtain the second model for the maneuvering segments. This paper also gives a general procedure to discretize up to second order any non-linear continuous time model with linear diffusion. Comparative simulations on an air defence scenario with a 2D radar, show that this new approach improves significantly the tracking performance in this case.

Chemical Potential Evaluation of Thermoelectric and Mechanical Properties of Zr2CoZ (Z = Si, Ge) Heusler Alloys

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2018-04-01

The electronic, mechanical and thermoelectric properties of Zr2CoZ (Z = Si, Ge) Heusler alloys are investigated by the full-potential linearized augmented plane wave method. Using the Voigt-Reuss approximation, we calculated the various elastic constants, the shear and Young's moduli, and Poisson's ratio which predict the ductile nature of the alloys. Thermoelectric coefficients viz., Seebeck, electrical conductivity and figure of merit show Zr2CoZ alloys as n-type thermoelectric materials showing a linearly increasing Seebeck coefficient with temperature mainly because of the existence of almost flat conduction bands along L to D directions of a high symmetry Brillouin zone. The efficiency of conversion was measured as the figure of merit by taking into effect the lattice thermal part that achieves an upper-limit of 0.14 at 1200 K which may favour their use for waste heat recovery at higher temperatures.

Superrotation charge and supertranslation hair on black holes

NASA Astrophysics Data System (ADS)

Hawking, Stephen W.; Perry, Malcolm J.; Strominger, Andrew

2017-05-01

It is shown that black hole spacetimes in classical Einstein gravity are characterized by, in addition to their ADM mass M, momentum \\overrightarrow{P} , angular momentum \\overrightarrow{J} and boost charge \\overrightarrow{K} , an infinite head of supertranslation hair. The distinct black holes are distinguished by classical superrotation charges measured at infinity. Solutions with super-translation hair are diffeomorphic to the Schwarzschild spacetime, but the diffeomorphisms are part of the BMS subgroup and act nontrivially on the physical phase space. It is shown that a black hole can be supertranslated by throwing in an asymmetric shock wave. A leading-order Bondi-gauge expression is derived for the linearized horizon supertranslation charge and shown to generate, via the Dirac bracket, supertranslations on the linearized phase space of gravitational excitations of the horizon. The considerations of this paper are largely classical augmented by comments on their implications for the quantum theory.

A quantum-mechanics molecular-mechanics scheme for extended systems

NASA Astrophysics Data System (ADS)

Hunt, Diego; Sanchez, Veronica M.; Scherlis, Damián A.

2016-08-01

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

Multi-channel pre-beamformed data acquisition system for research on advanced ultrasound imaging methods.

PubMed

Cheung, Chris C P; Yu, Alfred C H; Salimi, Nazila; Yiu, Billy Y S; Tsang, Ivan K H; Kerby, Benjamin; Azar, Reza Zahiri; Dickie, Kris

2012-02-01

The lack of open access to the pre-beamformed data of an ultrasound scanner has limited the research of novel imaging methods to a few privileged laboratories. To address this need, we have developed a pre-beamformed data acquisition (DAQ) system that can collect data over 128 array elements in parallel from the Ultrasonix series of research-purpose ultrasound scanners. Our DAQ system comprises three system-level blocks: 1) a connector board that interfaces with the array probe and the scanner through a probe connector port; 2) a main board that triggers DAQ and controls data transfer to a computer; and 3) four receiver boards that are each responsible for acquiring 32 channels of digitized raw data and storing them to the on-board memory. This system can acquire pre-beamformed data with 12-bit resolution when using a 40-MHz sampling rate. It houses a 16 GB RAM buffer that is sufficient to store 128 channels of pre-beamformed data for 8000 to 25 000 transmit firings, depending on imaging depth; corresponding to nearly a 2-s period in typical imaging setups. Following the acquisition, the data can be transferred through a USB 2.0 link to a computer for offline processing and analysis. To evaluate the feasibility of using the DAQ system for advanced imaging research, two proof-of-concept investigations have been conducted on beamforming and plane-wave B-flow imaging. Results show that adaptive beamforming algorithms such as the minimum variance approach can generate sharper images of a wire cross-section whose diameter is equal to the imaging wavelength (150 μm in our example). Also, planewave B-flow imaging can provide more consistent visualization of blood speckle movement given the higher temporal resolution of this imaging approach (2500 fps in our example).

A quantum-mechanics molecular-mechanics scheme for extended systems.

PubMed

Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A

2016-08-24

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

Distribution of electromagnetic field and group velocities in two-dimensional periodic systems with dissipative metallic components

NASA Astrophysics Data System (ADS)

Kuzmiak, Vladimir; Maradudin, Alexei A.

1998-09-01

We study the distribution of the electromagnetic field of the eigenmodes and corresponding group velocities associated with the photonic band structures of two-dimensional periodic systems consisting of an array of infinitely long parallel metallic rods whose intersections with a perpendicular plane form a simple square lattice. We consider both nondissipative and lossy metallic components characterized by a complex frequency-dependent dielectric function. Our analysis is based on the calculation of the complex photonic band structure obtained by using a modified plane-wave method that transforms the problem of solving Maxwell's equations into the problem of diagonalizing an equivalent non-Hermitian matrix. In order to investigate the nature and the symmetry properties of the eigenvectors, which significantly affect the optical properties of the photonic lattices, we evaluate the associated field distribution at the high symmetry points and along high symmetry directions in the two-dimensional first Brillouin zone of the periodic system. By considering both lossless and lossy metallic rods we study the effect of damping on the spatial distribution of the eigenvectors. Then we use the Hellmann-Feynman theorem and the eigenvectors and eigenfrequencies obtained from a photonic band-structure calculation based on a standard plane-wave approach applied to the nondissipative system to calculate the components of the group velocities associated with individual bands as functions of the wave vector in the first Brillouin zone. From the group velocity of each eigenmode the flow of energy is examined. The results obtained indicate a strong directional dependence of the group velocity, and confirm the experimental observation that a photonic crystal is a potentially efficient tool in controlling photon propagation.

Eigensensitivity analysis of rotating clamped uniform beams with the asymptotic numerical method

NASA Astrophysics Data System (ADS)

Bekhoucha, F.; Rechak, S.; Cadou, J. M.

2016-12-01

In this paper, free vibrations of a rotating clamped Euler-Bernoulli beams with uniform cross section are studied using continuation method, namely asymptotic numerical method. The governing equations of motion are derived using Lagrange's method. The kinetic and strain energy expression are derived from Rayleigh-Ritz method using a set of hybrid variables and based on a linear deflection assumption. The derived equations are transformed in two eigenvalue problems, where the first is a linear gyroscopic eigenvalue problem and presents the coupled lagging and stretch motions through gyroscopic terms. While the second is standard eigenvalue problem and corresponds to the flapping motion. Those two eigenvalue problems are transformed into two functionals treated by continuation method, the Asymptotic Numerical Method. New method proposed for the solution of the linear gyroscopic system based on an augmented system, which transforms the original problem to a standard form with real symmetric matrices. By using some techniques to resolve these singular problems by the continuation method, evolution curves of the natural frequencies against dimensionless angular velocity are determined. At high angular velocity, some singular points, due to the linear elastic assumption, are computed. Numerical tests of convergence are conducted and the obtained results are compared to the exact values. Results obtained by continuation are compared to those computed with discrete eigenvalue problem.

Electronic structures of of PuX (X=S, Se, Te)

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Sakai, Eijiro; Tatetsu, Yasutomi

2013-08-01

We have calculated the energy band structures and the Fermi surfaces of PuS, PuSe, and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in the local density approximation. In general, the energy bands near the Fermi level are mainly caused by the hybridization between the Pu 5 f and the monochalcogenide p electrons. The obtained main Fermi surfaces consisted of two hole sheets and one electron sheet, which were constructed from the band having both the Pu 5 f state and the monochalcogenide p state.

Gain-Scheduled Complementary Filter Design for a MEMS Based Attitude and Heading Reference System

PubMed Central

Yoo, Tae Suk; Hong, Sung Kyung; Yoon, Hyok Min; Park, Sungsu

2011-01-01

This paper describes a robust and simple algorithm for an attitude and heading reference system (AHRS) based on low-cost MEMS inertial and magnetic sensors. The proposed approach relies on a gain-scheduled complementary filter, augmented by an acceleration-based switching architecture to yield robust performance, even when the vehicle is subject to strong accelerations. Experimental results are provided for a road captive test during which the vehicle dynamics are in high-acceleration mode and the performance of the proposed filter is evaluated against the output from a conventional linear complementary filter. PMID:22163824

Tight-Binding study of Boron structures

NASA Astrophysics Data System (ADS)

McGrady, Joseph W.; Papaconstantopoulos, Dimitrios A.; Mehl, Michael J.

2014-10-01

We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory Tight-Binding (NRL-TB) method. The predictions of the NRL-TB approach for complicated Boron structures such as R105 (or β-rhombohedral) and T190 are in agreement with recent first-principles calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energy differences of various structures, including those containing vacancies using supercells with up to 5000 atoms.

On the measurement of airborne, angular-dependent sound transmission through supercritical bars.

PubMed

Shaw, Matthew D; Anderson, Brian E

2012-10-01

The coincidence effect is manifested by maximal sound transmission at angles at which trace wave number matching occurs. Coincidence effect theory is well-defined for unbounded thin plates using plane-wave excitation. However, experimental results for finite bars are known to diverge from theory near grazing angles. Prior experimental work has focused on pulse excitation. An experimental setup has been developed to observe coincidence using continuous- wave excitation and phased-array methods. Experimental results with an aluminum bar exhibit maxima at the predicted angles, showing that coincidence is observable using continuous waves. Transmission near grazing angles is seen to diverge from infinite plate theory.

Intraoperative Functional Ultrasound Imaging of Human Brain Activity.

PubMed

Imbault, Marion; Chauvet, Dorian; Gennisson, Jean-Luc; Capelle, Laurent; Tanter, Mickael

2017-08-04

The functional mapping of brain activity is essential to perform optimal glioma surgery and to minimize the risk of postoperative deficits. We introduce a new, portable neuroimaging modality of the human brain based on functional ultrasound (fUS) for deep functional cortical mapping. Using plane-wave transmissions at an ultrafast frame rate (1 kHz), fUS is performed during surgery to measure transient changes in cerebral blood volume with a high spatiotemporal resolution (250 µm, 1 ms). fUS identifies, maps and differentiates regions of brain activation during task-evoked cortical responses within the depth of a sulcus in both awake and anaesthetized patients.

X-ray plane-wave diffraction effects in a crystal with third-order nonlinearity

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

Balyan, M. K., E-mail: mbalyan@ysu.am

The two-wave dynamical diffraction in the Laue geometry has been theoretically considered for a plane X-ray wave in a crystal with a third-order nonlinear response to the external field. An analytical solution to the problem stated is found for certain diffraction conditions. A nonlinear pendulum effect is analyzed. The nonlinear extinction length is found to depend on the incident-wave intensity. A pendulum effect of a new type is revealed: the intensities of the transmitted and diffracted waves periodically depend on the incidentwave intensity at a fixed crystal thickness. The rocking curves and Borrmann nonlinear effect are numerically calculated.

Experimental study of the dynamics of a ruby laser pumped by a CW argon-ion laser

NASA Technical Reports Server (NTRS)

Afzal, R. S.; Lin, W. P.; Lawandy, N. M.

1989-01-01

A study of the dynamics of a ruby laser pumped by a CW argon-ion laser is presented. The ruby laser is predominantly stable but has two accessible unstable states. One state exhibits chaotic output, while the other results in regular self-pulsing. The conditions needed for instability are discussed and homodyne spectra and temporal maps of the phase-space attractors are obtained. In addition, a numerical simulation of nonlinear beam propagation in ruby is presented that shows that strong deviations from plane-wave behavior exist, and that transverse effects must be incorporated into theoretical models of the instability.

Experimental Study of Exclusive H2(e,e'p)n Reaction Mechanisms at High Q2

NASA Astrophysics Data System (ADS)

Egiyan, K. S.; Asryan, G.; Gevorgyan, N.; Griffioen, K. A.; Laget, J. M.; Kuhn, S. E.; Adams, G.; Amaryan, M. J.; Ambrozewicz, P.; Anghinolfi, M.; Audit, G.; Avakian, H.; Bagdasaryan, H.; Baillie, N.; Ball, J. P.; Baltzell, N. A.; Barrow, S.; Batourine, V.; Battaglieri, M.; Bedlinskiy, I.; Bektasoglu, M.; Bellis, M.; Benmouna, N.; Berman, B. L.; Biselli, A. S.; Blaszczyk, L.; Bouchigny, S.; Boiarinov, S.; Bradford, R.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Bültmann, S.; Burkert, V. D.; Butuceanu, C.; Calarco, J. R.; Careccia, S. L.; Carman, D. S.; Cazes, A.; Chen, S.; Cole, P. L.; Collins, P.; Coltharp, P.; Cords, D.; Corvisiero, P.; Crabb, D.; Crede, V.; Cummings, J. P.; Dashyan, N.; de Masi, R.; de Vita, R.; de Sanctis, E.; Degtyarenko, P. V.; Denizli, H.; Dennis, L.; Deur, A.; Dharmawardane, K. V.; Dickson, R.; Djalali, C.; Dodge, G. E.; Donnelly, J.; Doughty, D.; Dugger, M.; Dytman, S.; Dzyubak, O. P.; Egiyan, H.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fatemi, R.; Fedotov, G.; Feldman, G.; Feuerbach, R. J.; Fersch, R.; Garçon, M.; Gavalian, G.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gonenc, A.; Gordon, C. I. O.; Gothe, R. W.; Guidal, M.; Guillo, M.; Guler, N.; Guo, L.; Gyurjyan, V.; Hadjidakis, C.; Hafidi, K.; Hakobyan, H.; Hakobyan, R. S.; Hanretty, C.; Hardie, J.; Hersman, F. W.; Hicks, K.; Hleiqawi, I.; Holtrop, M.; Hyde-Wright, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Ito, M. M.; Jenkins, D.; Jo, H. S.; Joo, K.; Juengst, H. G.; Kalantarians, N.; Kellie, J. D.; Khandaker, M.; Kim, W.; Klein, A.; Klein, F. J.; Klimenko, A. V.; Kossov, M.; Krahn, Z.; Kramer, L. H.; Kubarovsky, V.; Kuhn, J.; Kuleshov, S. V.; Lachniet, J.; Langheinrich, J.; Lawrence, D.; Li, Ji; Livingston, K.; Lu, H. Y.; MacCormick, M.; Marchand, C.; Markov, N.; Mattione, P.; McAleer, S.; McKinnon, B.; McNabb, J. W. C.; Mecking, B. A.; Mehrabyan, S.; Melone, J. J.; Mestayer, M. D.; Meyer, C. A.; Mibe, T.; Mikhailov, K.; Minehart, R.; Mirazita, M.; Miskimen, R.; Mokeev, V.; Moriya, K.; Morrow, S. A.; Moteabbed, M.; Mueller, J.; Munevar, E.; Mutchler, G. S.; Nadel-Turonski, P.; Nasseripour, R.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Niczyporuk, B. B.; Niroula, M. R.; Niyazov, R. A.; Nozar, M.; O'Rielly, G. V.; Osipenko, M.; Ostrovidov, A. I.; Park, K.; Pasyuk, E.; Paterson, C.; Anefalos Pereira, S.; Pierce, J.; Pivnyuk, N.; Pocanic, D.; Pogorelko, O.; Pozdniakov, S.; Preedom, B. M.; Price, J. W.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Riccardi, G.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Ronchetti, F.; Rosner, G.; Rossi, P.; Sabatié, F.; Salamanca, J.; Salgado, C.; Santoro, J. P.; Sapunenko, V.; Schumacher, R. A.; Serov, V. S.; Sharabian, Y. G.; Shvedunov, N. V.; Skabelin, A. V.; Smith, E. S.; Smith, L. C.; Sober, D. I.; Sokhan, D.; Stavinsky, A.; Stepanyan, S. S.; Stepanyan, S.; Stokes, B. E.; Stoler, P.; Strauch, S.; Taiuti, M.; Tedeschi, D. J.; Thoma, U.; Tkabladze, A.; Tkachenko, S.; Todor, L.; Tur, C.; Ungaro, M.; Vineyard, M. F.; Vlassov, A. V.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Williams, M.; Wolin, E.; Wood, M. H.; Yegneswaran, A.; Zana, L.; Zhang, J.; Zhao, B.; Zhao, Z. W.

2007-06-01

The reaction H2(e,e'p)n has been studied with full kinematic coverage for photon virtuality 1.75

Electronic structure of clathrates Bax@AlySi46-y ; thermoelectric devices

NASA Astrophysics Data System (ADS)

Eguchi, Haruki; Nagano, Takatoshi; Takenaka, Hiroyuki; Tsumuraya, Kazuo

2002-03-01

Clathrates have received much attention as a candidate of high performance thermoelectric devices. This is because they have a) low thermal conductivity due to rattle effect of the alkali or heavy alkali-earth metals such as Ba atoms in the cages of clusters of the clathrates, and b) adjustablity of the Fermi levels through replacement of frame Si atoms with acceptor Al atoms and addition of the cage atoms as donors. We present the dispersion curves with LDA and GGA approximations for the exchange correlation of electrons using the planewave based pseudopotential methods and predict the electronic properties of the clathrates.

An Astrometric Observation of Binary Star System WDS 15559-0210 at the Great Basin Observatory

NASA Astrophysics Data System (ADS)

Musegades, Lila; Niebuhr, Cole; Graham, Mackenzie; Poore, Andrew; Freed, Rachel; Kenney, John; Genet, Russell

2018-04-01

Researchers at Concordia University Irvine measured the position angle and separation of the double star system WDS 15559-0210 using a SBIG STX-16803 CCD camera on the PlaneWave 0.7-m CDK 700 telescope at the Great Basin Observatory. Images of the binary star system were measured using AstroImageJ software. Twenty observations of WDS 15559-0210 were measured and analyzed. The calculated mean resulted in a position angle of 345.95° and a separation of 5.94". These measurements were consistent with the previous values for this binary system listed in the Washington Double Star Catalog.

The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene

NASA Astrophysics Data System (ADS)

Zhu, Ziqing; Chen, Changpeng; Liu, Jiayi; Han, Lu

2018-01-01

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

Effects of Impulsive Pile-Driving Exposure on Fishes.

PubMed

Casper, Brandon M; Carlson, Thomas J; Halvorsen, Michele B; Popper, Arthur N

2016-01-01

Six species of fishes were tested under aquatic far-field, plane-wave acoustic conditions to answer several key questions regarding the effects of exposure to impulsive pile driving. The issues addressed included which sound levels lead to the onset of barotrauma injuries, how these levels differ between fishes with different types of swim bladders, the recovery from barotrauma injuries, and the potential effects exposure might have on the auditory system. The results demonstrate that the current interim criteria for pile-driving sound exposures are 20 dB or more below the actual sound levels that result in the onset of physiological effects on fishes.

Radiative capture of cold neutrons by protons and deuteron photodisintegration with twisted beams

NASA Astrophysics Data System (ADS)

Afanasev, Andrei; Serbo, Valeriy G.; Solyanik, Maria

2018-05-01

We consider two basic nuclear reactions: capture of neutrons by protons, n + p → γ + d, and its time-reversed counterpart, photodisintegration of the deuteron, γ + d → n + p. In both of these cases we assume that the incoming beam of neutrons or photons is ‘twisted’ by having an azimuthal phase dependence, i.e., it carries an additional angular momentum along its direction of propagation. Taking a low-energy limit of these reactions, we derive relations between corresponding transition amplitudes and cross sections with plane-wave beams and twisted beams. Implications for experiments with twisted cold neutrons and twisted photon beams are discussed.

Track structure: time evolution from physics to chemistry.

PubMed

Dingfelder, M

2006-01-01

This review discusses interaction cross sections of charged particles (electrons, protons, light ions) with atoms and molecules. The focus is on biological relevant targets like liquid water which serves as a substitute of soft tissue in most Monte Carlo codes. The spatial distribution of energy deposition patterns by different radiation qualities and their importance to the time evolution from the physical to the chemical stage or radiation response is discussed. The determination of inelastic interaction cross sections for charged particles in condensed matter is discussed within the relativistic plane-wave Born approximation and semi-empirical models. The dielectric-response-function of liquid water is discussed.

Theoretical research on bandgap of H-saturated Ga1-xAlxN nanowires

NASA Astrophysics Data System (ADS)

Xia, Sihao; Liu, Lei; Kong, Yike; Wang, Honggang; Wang, Meishan

2017-01-01

Based on first-principles plane-wave ultra-soft pseudopotential method, bandgaps of Ga1-xAlxN nanowires with different diameters and different Al constituents are calculated. After the optimization of the model, the bandgaps are achieved. According to the results, the bandgap of Ga1-xAlxN decreases with increasing diameter and finally, closed to that of the bulk. In addition, with increasing Al constituent, the bandgaps of Ga1-xAlxN nanowires increase. However, the amount of the increase is lower than that of the bulk Ga1-xAlxN with the increase of Al constituent.

Direct pair production in heavy-ion--atom collisions

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

Anholt, R.; Jakubassa-Amundsen, D.H.; Amundsen, P.A.

1983-02-01

Direct pair production in approx.5-MeV/amu heavy-ion--atom collisions with uranium target atoms is calculated with the plane-wave Born approximation and the semiclassical approximation. Briggs's approximation is used to obtain the electron and positron wave functions. Since pair production involves high momentum transfer q from the moving projectile to the vacuum, use is made of a high-q approximation to greatly simplify the numerical computations. Coulomb deflection of the projectile, the effect of finite nuclear size on the elec- tronic wave functions, and the energy loss by the projectile exciting the pair are all taken into account in these calculations.

Application of optical interferometry in focused acoustic field measurement

NASA Astrophysics Data System (ADS)

Wang, Yuebing; Sun, Min; Cao, Yonggang; Zhu, Jiang

2018-07-01

Optical interferometry has been successfully applied in measuring acoustic pressures in plane-wave fields and spherical-wave fields. In this paper, the "effective" refractive index for focused acoustic fields was developed, through numerical simulation and experiments, the feasibility of the optical method in measuring acoustic fields of focused transducers was proved. Compared with the results from a membrane hydrophone, it was concluded that the optical method has good spatial resolution and is suitable for detecting focused fields with fluctuant distributions. The influences of a few factors (the generated lamb wave, laser beam directivity, etc.) were analyzed, and corresponding suggestions were proposed for effective application of this technology.

Effect of graphitic carbon nanomodifiers on the electromagnetic shielding effectiveness of linear low density polyethylene nanocomposites

NASA Astrophysics Data System (ADS)

Villacorta Hernandez, Byron S.

Conductive polymer composites have become alternative materials for providing electromagnetic and electrostatic shielding where metals are not suitable. In this study, the effect of crystallinity, morphology, concentration and orientation of carbon nanomodifiers on shielding provided by their polyethylene-based composites has been investigated relative to their transport properties. First, the electrical properties and EM SE of composites consisting of heat-treated carbon nanofibers (PyrografRTM-III PR-19 CNF) in a linear low density polyethylene (LLDPE) matrix were assessed. Heat treatment (HT) of CNF at 2500°C significantly improved their graphitic crystallinity and intrinsic transport properties, thereby increasing the EM SE of the nanocomposites. Although the strain-to-failure was about one-third that of pure LLDPE, the absolute value of 180+/-98% indicates a significant retention of ductility. Second, the influence of the morphology of carbon modifiers on the electrical, thermal and mechanical properties of their composites was investigated. Four heat-treated carbon modifiers were investigated: PR-19 HT carbon nanofibers, multi-walled carbon nanotubes (MWNT HT), helical multi-walled carbon nanotubes (HCNT HT), and pitch-based P-55 carbon fibers (CF). MWHT HT, with the highest aspect ratio, led to the largest composite electrical and thermal conductivities (34 S/m, 1 W/m.K) and EM SE (~24 dB). In contrast, HCNT HT, due to their coiled shape and low aspect ratio, led to a non-percolating microstructure in the composites, which produced poor EM SE (<1 dB). Nonetheless, HCNT HT composites displayed the highest ductility (~250%) and flexibility, which is probably owed to the matrix-modifier mechanical bonding (interlocking) provided by the helical morphology. Using the carbon modifiers that previously led to the best EM SE (i.e., PR-19 HT and MWNT HT), the influence of composite electrical properties on the plane-wave EM SE in the VHF-UHF bands was studied further. Both graphitic nanomodifiers were dispersed in LLDPE matrix to produce a nominally random in-plane modifier orientation. For a concentration of 10 vol% nanomodifiers, EM SE values of 22 dB and 24 dB were obtained for PR-19 HT and MWNT HT nanocomposites (2.5-mm thick), respectively. At a high concentration of 40 vol%, EM SE values as high as 68 dB and 55 dB were respectively attained. Because such nanocomposites possess only moderate electrical conductivity, a model for generally-lossy materials was used to predict the plane-wave EM SE and its components. Based on the material properties of the nanocomposites, the predicted values of EM SE were found to be consistent with the experimental values. Finally, the electrical conductivity and EM SE of nanocomposites that contained 10 vol% of oriented graphitic nanomodifiers (PR-19 HT and MWNT HT) in LLDPE are reported. Micro-filament spinning was used to generate flow-induced orientation of the carbon nanomodifiers. Consequently, the conductivity of the resulting nanocomposites exhibited anisotropy. Thus, the in-plane conductivity in the longitudinal direction (PR-19 HT comp.: ~0.02 S/m; MWNT HT comp.: ~3 S/m) was at least an order of magnitude higher than that along the transverse direction. As measured with a rectangular waveguide (WR510, 1.45-2.2 GHz), the PR-19 HT and MWNT HT oriented nanocomposites (1-mm thick) displayed EM SE values of 0.7+/-0.4 dB and 3.0+/-0.8 dB, respectively, when the nanomodifiers were transversely oriented with the polarized electric field. In contrast, when the orientation of the nanomodifiers was parallel with the field, values of 3.2+/-1.0 dB and 9.0+/-1.0 dB were obtained, respectively. Therefore, as a result of this anisotropy, as analyzed by polarized electromagnetic waves, the composites displayed anisotropic shielding. (Abstract shortened by UMI.)

SU-C-204-03: DFT Calculations of the Stability of DOTA-Based-Radiopharmaceuticals

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

Khabibullin, A.R.; Woods, L.M.; Karolak, A.

2016-06-15

Purpose: Application of the density function theory (DFT) to investigate the structural stability of complexes applied in cancer therapy consisting of the 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) chelated to Ac225, Fr221, At217, Bi213, and Gd68 radio-nuclei. Methods: The possibility to deliver a toxic payload directly to tumor cells is a highly desirable aim in targeted alpha particle therapy. The estimation of bond stability between radioactive atoms and the DOTA chelating agent is the key element in understanding the foundations of this delivery process. Thus, we adapted the Vienna Ab-initio Simulation Package (VASP) with the projector-augmented wave method and a plane-wave basis setmore » in order to study the stability and electronic properties of DOTA ligand chelated to radioactive isotopes. In order to count for the relativistic effect of radioactive isotopes we included Spin-Orbit Coupling (SOC) in the DFT calculations. Five DOTA complex structures were represented as unit cells, each containing 58 atoms. The energy optimization was performed for all structures prior to calculations of electronic properties. Binding energies, electron localization functions as well as bond lengths between atoms were estimated. Results: Calculated binding energies for DOTA-radioactive atom systems were −17.792, −5.784, −8.872, −13.305, −18.467 eV for Ac, Fr, At, Bi and Gd complexes respectively. The displacements of isotopes in DOTA cages were estimated from the variations in bond lengths, which were within 2.32–3.75 angstroms. The detailed representation of chemical bonding in all complexes was obtained with the Electron Localization Function (ELF). Conclusion: DOTA-Gd, DOTA-Ac and DOTA-Bi were the most stable structures in the group. Inclusion of SOC had a significant role in the improvement of DFT calculation accuracy for heavy radioactive atoms. Our approach is found to be proper for the investigation of structures with DOTA-based-radiopharmaceuticals and will enhance our understanding of processes occurring at subatomic levels.« less

A randomized, double-blind, placebo-controlled, dose-ranging study of lisdexamfetamine dimesylate augmentation for major depressive disorder in adults with inadequate response to antidepressant therapy

PubMed Central

Richards, Cynthia; Iosifescu, Dan V; Mago, Rajnish; Sarkis, Elias; Reynolds, James; Geibel, Brooke; Dauphin, Matthew

2017-01-01

Background: This randomized, double-blind, placebo-controlled study evaluated dose-response relationships of lisdexamfetamine dimesylate when used as augmentation for major depressive disorder in individuals exhibiting inadequate responses to antidepressant monotherapy. Methods: Eligible adults (18–65 years) were assigned to antidepressant monotherapy (escitalopram or venlafaxine extended-release) plus lisdexamfetamine dimesylate-matching placebo during an eight-week single-blind lead-in phase. Participants meeting randomization criteria were randomized (1:1:1:1:1) to eight weeks of lisdexamfetamine dimesylate (10, 30, 50, or 70 mg) or placebo while maintaining antidepressant therapy. Dose-responses for changes from augmentation baseline to week 16/early termination for Montgomery-Åsberg Depression Rating Scale total score (primary efficacy endpoint) and vital signs (systolic and diastolic blood pressure and pulse) were assessed using multiple comparisons procedures with modeling. Results: For Montgomery-Åsberg Depression Rating Scale total score change, no significant dose-responses were observed for any candidate dose-response curve (all p>0.10). In the dose-response evaluable population, least squares mean (90% confidence interval) treatment differences versus placebo for Montgomery-Åsberg Depression Rating Scale total score change at week 16 were −1.4 (−3.9, 1.2), 0.1 (−2.5, 2.7), −0.7 (−3.4, 2.0), and −0.9 (−3.5, 1.6) with 10, 30, 50, and 70 mg lisdexamfetamine dimesylate, respectively. For all vital sign parameters, lisdexamfetamine dimesylate exhibited significant dose-responses for all candidate dose-response curves (all p<0.10), with increases observed as lisdexamfetamine dimesylate dose increased; a linear relationship provided the best fit. Mean±standard deviation changes from augmentation baseline for systolic and diastolic blood pressure and pulse at week 16/early termination were −0.7±9.90 and −0.3±7.24 mm Hg and 0.2±10.57 bpm with placebo and were 1.9±9.47 and 0.8±7.40 mm Hg and 3.6±9.74 bpm with lisdexamfetamine dimesylate (all doses combined). The safety and tolerability profile of lisdexamfetamine dimesylate was consistent with previous studies. Conclusions: Lisdexamfetamine dimesylate augmentation did not provide benefit over placebo in adults with inadequate responses to antidepressant monotherapy based on the assessed efficacy measures. PMID:28857719

Heat transfer to a full-coverage film-cooled surface with 30 degree slant-hole injection

NASA Technical Reports Server (NTRS)

Crawford, M. E.; Kays, W. M.; Moffat, R. J.

1976-01-01

Heat transfer behavior was studied in a turbulent boundary layer with full coverage film cooling through an array of discrete holes and with injection 30 deg to the wall surface in the downstream direction. Stanton numbers were measured for a staggered hole pattern with pitch-to-diameter ratios of 5 and 10, an injection mass flux ratio range of 0.1 to 1.3, and a range of Reynolds number Re sub x of 150,000 to 5 million. Air was used as the working fluid, and the mainstream velocity varied from 9.8 to 34.2 m/sec (32 to 112 ft/sec). The data were taken for secondary injection temperature equal to the wall temperature and also equal to the mainstream temperature. The data may be used to obtain Stanton number as a continuous function of the injectant temperature by use of linear superposition theory. The heat transfer coefficient is defined on the basis of a mainstream-to-wall temperature difference. This definition permits direct comparison of performance between film cooling and transpiration cooling. A differential prediction method was developed to predict the film cooling data base. The method utilizes a two-dimensional boundary layer program with routines to model the injection process and turbulence augmentation. The program marches in the streamwise direction, and when a row of holes is encountered, it stops and injects fluid into the boundary layer. The turbulence level is modeled by algebraically augmenting the mixing length, with the augmentation keyed to a penetration distance for the injected fluid.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

IMPROVEMENTS IN PSYCHOSOCIAL FUNCTIONING AND HEALTH-RELATED QUALITY OF LIFE FOLLOWING EXERCISE AUGMENTATION IN PATIENTS WITH TREATMENT RESPONSE BUT NONREMITTED MAJOR DEPRESSIVE DISORDER: RESULTS FROM THE TREAD STUDY.

PubMed

Greer, Tracy L; Trombello, Joseph M; Rethorst, Chad D; Carmody, Thomas J; Jha, Manish K; Liao, Allen; Grannemann, Bruce D; Chambliss, Heather O; Church, Timothy S; Trivedi, Madhukar H

2016-09-01

Functional impairments often remain despite symptomatic improvement with antidepressant treatment, supporting the need for novel treatment approaches. The present study examined the extent to which exercise augmentation improved several domains of psychosocial functioning and quality of life (QoL) among depressed participants. Data were collected from 122 partial responders to antidepressant medication. Participants were randomized to either high- (16 kcal/kg of weight/week [KKW]) or low-dose (4-KKW) exercise. Participants completed a combination of supervised and home-based exercise for 12 weeks. The Short-Form Health Survey, Work and Social Adjustment Scale, Social Adjustment Scale, Quality of Life Enjoyment and Satisfaction Questionnaire, and Satisfaction with Life Scale were collected at 6 and 12 weeks. Participants with data for at least one of the two follow-up time points (n = 106) were analyzed using a linear mixed model to assess change from baseline within groups and the difference between groups for each psychosocial outcome measure. All analyses controlled for covariates, including baseline depressive symptomatology. Participants experienced significant improvements in functioning across tested domains, and generally fell within a healthy range of functioning on all measures at Weeks 6 and 12. Although no differences were found between exercise groups, improvements were observed across a variety of psychosocial and QoL domains, even in the low-dose exercise group. These findings support exercise augmentation of antidepressant treatment as a viable intervention for treatment-resistant depression to improve function in addition to symptoms. © 2016 Wiley Periodicals, Inc.

Improvements in psychosocial functioning and health-related quality of life following exercise augmentation in patients with treatment response but non-remitted major depressive disorder: Results from the TREAD study

PubMed Central

Greer, Tracy L.; Trombello, Joseph M.; Rethorst, Chad D.; Carmody, Thomas J.; Jha, Manish K.; Liao, Allen; Grannemann, Bruce D.; Chambliss, Heather O.; Church, Timothy S.; Trivedi, Madhukar H.

2016-01-01

BACKGROUND Functional impairments often remain despite symptomatic improvement with antidepressant treatment, supporting the need for novel treatment approaches. The present study examined the extent to which exercise augmentation improved several domains of psychosocial functioning and quality of life among depressed participants. METHODS Data were collected from 122 partial responders to antidepressant medication. Participants were randomized to either high (16 kilocalories per kilogram of weight per week [KKW]) or low dose (4KKW) exercise. Participants completed a combination of supervised and home-based exercise for 12 weeks. The Short-Form Health Survey, Work and Social Adjustment Scale, Social Adjustment Scale, the Quality of Life Enjoyment and Satisfaction Questionnaire, and the Satisfaction with Life Scale were collected at 6 and 12 weeks. Participants with data for at least one of the two follow-up time points (n=106) were analyzed using a linear mixed model to assess change from baseline within groups and the difference between groups for each psychosocial outcome measure. All analyses controlled for covariates, including baseline depressive symptomatology. RESULTS Participants experienced significant improvements in functioning across tested domains, and generally fell within a healthy range of functioning on all measures at Weeks 6 and 12. While no differences were found between exercise groups, improvements were observed across a variety of psychosocial and quality-of-life domains, even in the low exercise dose group. CONCLUSIONS These findings support exercise augmentation of antidepressant treatment as a viable intervention for treatment-resistant depression to improve function in addition to symptoms. PMID:27164293

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

A 3-year clinical and radiographic study of implants placed simultaneously with maxillary sinus floor augmentations using a new nanocrystalline hydroxyapatite.

PubMed

Heinemann, F; Mundt, T; Biffar, R; Gedrange, T; Goetz, W

2009-12-01

The aims of this case series was to evaluate the success rate of implants and their restorations, the sinus bone graft resorption, and the marginal bone loss around the implants when nanocristalline HA embedded in a silica matrix was exclusively used as grafting material. In 13 partially edentulous patients of a private practice having missing teeth in the posterior maxilla and a subantral bone height between 3 and 7 mm, 19 sinus augmentations (100% Nanobone, Artoss, Rostock, Germany) by the lateral lift technique were performed. The implants (Tiolox/Tiologic Implants, Dentaurum, Ispringen, Germany) were simultaneously placed. After 6 to 9 months 37 implants were restored with fixed dental prostheses. The clinical evaluation included peri-implant parameters, periotest measurements and the restorations. The radiographic bone heights over time were estimated with linear mixed models. The implant success rate was 100% after three years. The periotest values (between -7 and -6) after implant abutment connection indicated a solid osseointegration. The mean rates of the marginal bone loss over the first year were higher (mesial: -0.55, distal: -0.51 mm) than the annual rates thereafter (mesial: -0.09 mm, distal: -0.08 mm). The mean rates of changes in the total bone height were neglectable (<0.2 mm) and not significant. The prosthodontic and esthetic evaluation revealed a successful outcome. Within the limits of this clinical report it may be concluded that maxillary sinus augmentation using 100% nanocristalline HA embedded in a silica matrix to support implants is a reliable procedure.

Three-dimensional analysis of bone remodeling following ridge augmentation of compromised extraction sockets in periodontitis patients: A randomized controlled study.

PubMed

Aimetti, Mario; Manavella, Valeria; Corano, Lisa; Ercoli, Elena; Bignardi, Cristina; Romano, Federica

2018-02-01

The aim of this study was to analyze linear and volumetric hard tissue changes in severely resorbed alveolar sockets after ridge augmentation procedure and to compare them with spontaneous healing using three-dimensional cone beam computed tomography (CBCT). Thirty patients (mean age 53.2 ± 6.3 years) requiring tooth extraction for advanced periodontitis were randomly allocated to test and control groups. The test sites were grafted using a collagenated bovine-derived bone (DBBM-C) covered with a collagen membrane, while control sites had spontaneous healing. Both groups healed by secondary intention. Linear and volumetric measurements were taken on superimposed CBCT images obtained after tooth extraction and 12 months later. Greater horizontal shrinkage, localized mainly in the crestal zone, was observed in the control group (4.92 ± 2.45 mm) compared to the test group (2.60 ± 1.24 mm). While both groups presented a rebuilding of the buccal wall, it was most pronounced in the grafted sockets (2.50 ± 2.12 mm vs. 0.51 ± 1.02 mm). A significant difference was also registered in the percentage of volume loss between grafted and non-grafted sites (9.14% vs. 35.16%, p-value <.0001). Alveolar sockets with extensive buccal bone deficiencies undergo significant three-dimensional volumetric alterations following natural healing. The immediate application of a slow-resorbing xenograft with a covering collagen membrane seems to be effective in improving alveolar ridge shape and dimensions, thus potentially reducing the need for adjunctive regenerative procedures at the time of implant placement. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

The LET Procedure for Prosthetic Myocontrol: Towards Multi-DOF Control Using Single-DOF Activations.

PubMed

Nowak, Markus; Castellini, Claudio

2016-01-01

Simultaneous and proportional myocontrol of dexterous hand prostheses is to a large extent still an open problem. With the advent of commercially and clinically available multi-fingered hand prostheses there are now more independent degrees of freedom (DOFs) in prostheses than can be effectively controlled using surface electromyography (sEMG), the current standard human-machine interface for hand amputees. In particular, it is uncertain, whether several DOFs can be controlled simultaneously and proportionally by exclusively calibrating the intended activation of single DOFs. The problem is currently solved by training on all required combinations. However, as the number of available DOFs grows, this approach becomes overly long and poses a high cognitive burden on the subject. In this paper we present a novel approach to overcome this problem. Multi-DOF activations are artificially modelled from single-DOF ones using a simple linear combination of sEMG signals, which are then added to the training set. This procedure, which we named LET (Linearly Enhanced Training), provides an augmented data set to any machine-learning-based intent detection system. In two experiments involving intact subjects, one offline and one online, we trained a standard machine learning approach using the full data set containing single- and multi-DOF activations as well as using the LET-augmented data set in order to evaluate the performance of the LET procedure. The results indicate that the machine trained on the latter data set obtains worse results in the offline experiment compared to the full data set. However, the online implementation enables the user to perform multi-DOF tasks with almost the same precision as single-DOF tasks without the need of explicitly training multi-DOF activations. Moreover, the parameters involved in the system are statistically uniform across subjects.

Vestibulo-Ocular Reflex to Transient Surge Translation: Complex Geometric Response Ablated by Normal Aging

PubMed Central

Tian, Jun-ru; Mokuno, Eriko; Demer, Joseph L.

2007-01-01

The linear vestibulo-ocular reflex (LVOR) to surge (fore-aft) translation has complex kinematics varying with target eccentricity and distance. To determine normal responses and aging changes, 9 younger [age, 28 ± 2 (SE) yr] and 11 older subjects (age, 69 ± 2 yr) underwent 0.5g whole body surge transients while wearing binocular scleral search coils. Linear chair position and head acceleration were measured with a potentiometer and accelerometer. Subjects viewed centered and 10° horizontally and vertically eccentric targets 50, 25, or 15 cm distant before unpredictable onset of randomly directed surge in darkness (LVOR) and light (V-LVOR). Response directions were kinematically appropriate to eccentricity in all subjects, but there were significantly more measurable LVOR and V-LVOR responses (63–79%) in younger than older subjects (38–44%, P < 0.01). Minimal LVOR latency averaged 48 ± 4 ms for younger and significantly longer at 70 ± 6 ms for older subjects. In the interval 200–300 ms after surge onset, horizontal LVOR gain (relative to ideal velocity) of younger subjects averaged over all target distances was 0.55 ± 0.04 and was significantly reduced in older subjects to 0.33 ± 0.04. Horizontal V-LVOR gain was 0.58 ± 0.04 in younger and significantly lower at 0.35 ± 0.06 in older subjects. Vertical gains did not differ significantly between groups. Target visibility had no effect in either group during the initial 200 ms. The LVOR and V-LVOR were augmented by saccades in younger more than older subjects. Aging thus decreases LVOR velocity gain, response rate, and saccade augmentation, but prolongs latency. PMID:16551841

Machine Learning-based discovery of closures for reduced models of dynamical systems

NASA Astrophysics Data System (ADS)

Pan, Shaowu; Duraisamy, Karthik

2017-11-01

Despite the successful application of machine learning (ML) in fields such as image processing and speech recognition, only a few attempts has been made toward employing ML to represent the dynamics of complex physical systems. Previous attempts mostly focus on parameter calibration or data-driven augmentation of existing models. In this work we present a ML framework to discover closure terms in reduced models of dynamical systems and provide insights into potential problems associated with data-driven modeling. Based on exact closure models for linear system, we propose a general linear closure framework from viewpoint of optimization. The framework is based on trapezoidal approximation of convolution term. Hyperparameters that need to be determined include temporal length of memory effect, number of sampling points, and dimensions of hidden states. To circumvent the explicit specification of memory effect, a general framework inspired from neural networks is also proposed. We conduct both a priori and posteriori evaluations of the resulting model on a number of non-linear dynamical systems. This work was supported in part by AFOSR under the project ``LES Modeling of Non-local effects using Statistical Coarse-graining'' with Dr. Jean-Luc Cambier as the technical monitor.

Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model

NASA Astrophysics Data System (ADS)

Hughes, Zak E.; Tomásio, Susana M.; Walsh, Tiffany R.

2014-04-01

To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies.To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies. Electronic supplementary information (ESI) available: Details of the testing of four different DFT functionals; the adsorption energies and separation distances for the full set of analogue molecules; details of the adsorption energies of the phenyl species on the graphene surface at different adsorption sites; snapshots of the set-ups of the three different water-graphene simulations; plane-wave DFT minimum energy configurations of the full set of analogue molecules; details of the development and parametrisation of the GRAPPA FF; details of the parameters and setup used for the AMEOBAPRO simulations; the probability distribution of the O-H bond vectors of water molecules at the graphene interface; details of the simulation times for the (14 × 0) CNT systems using the different FFs; details of tests performed to determine the contribution of polarisability to binding energies; the RMSD between the reference values and plane-wave DFT values of different groups of molecules; 2D density maps of water on the graphene interface; density and hydrogen bond profiles for the simulations of water inside CNTs; 2D density maps of water inside the CNTs; plots of the collective variable against time for the meta-dynamics simulations; probability distributions of the angle between the plane of the aromatic rings and the graphene surface; the probability distribution of distance of the methyl carbon from the graphene surface for Ala. See DOI: 10.1039/c4nr00468j

Suppressing spontaneous polarization of p-GaN by graphene oxide passivation: Augmented light output of GaN UV-LED

PubMed Central

Jeong, Hyun; Jeong, Seung Yol; Park, Doo Jae; Jeong, Hyeon Jun; Jeong, Sooyeon; Han, Joong Tark; Jeong, Hee Jin; Yang, Sunhye; Kim, Ho Young; Baeg, Kang-Jun; Park, Sae June; Ahn, Yeong Hwan; Suh, Eun-Kyung; Lee, Geon-Woong; Lee, Young Hee; Jeong, Mun Seok

2015-01-01

GaN-based ultraviolet (UV) LEDs are widely used in numerous applications, including white light pump sources and high-density optical data storage. However, one notorious issue is low hole injection rate in p-type transport layer due to poorly activated holes and spontaneous polarization, giving rise to insufficient light emission efficiency. Therefore, improving hole injection rate is a key step towards high performance UV-LEDs. Here, we report a new method of suppressing spontaneous polarization in p-type region to augment light output of UV-LEDs. This was achieved by simply passivating graphene oxide (GO) on top of the fully fabricated LED. The dipole layer formed by the passivated GO enhanced hole injection rate by suppressing spontaneous polarization in p-type region. The homogeneity of electroluminescence intensity in active layers was improved due to band filling effect. As a consequence, the light output was enhanced by 60% in linear current region. Our simple approach of suppressing spontaneous polarization of p-GaN using GO passivation disrupts the current state of the art technology and will be useful for high-efficiency UV-LED technology. PMID:25586148

Effect of Operating Frequency on PDE Driven Ejector Thrust Performance

NASA Technical Reports Server (NTRS)

Santoro, Robert J.; Pal, Sibtosh; Landry, K.; Shehadeh, R.; Bouvet, N.; Lee, S.-Y.

2005-01-01

Results of an on-going study of pulse detonation engine driven ejectors are presented and discussed. The experiments were conducted using a pulse detonation engine (PDE) designed to operate at frequencies up to 50 Hz. The PDE used in these experiments utilizes an equi-molar mixture of oxygen and nitrogen as the oxidizer, and ethylene (C2H4) as the fuel, with the propellant mixture having an equivalence ratio of one. A line of sight laser absorption technique was used to determine the time needed for proper filling of the tube. Thrust measurements were made using an integrated spring damper system coupled with a linear variable displacement transducer. The baseline thrust of the PDE was first measured at each desired frequency and agrees with experimental and modeling results found in the literature. Thrust augmentation measurements were then made for constant diameter ejectors. The ejectors had varying lengths, and two different inlet geometries were tested for each ejector configuration. The parameter space for the study included PDE operation frequency, ejector length, overlap distance and the radius of curvature for the ejector inlets. For the studied experimental matrix, the results showed a maximum thrust augmentation of 106% at an operational frequency of 30 Hz.

Compensation of significant parametric uncertainties using sliding mode online learning

NASA Astrophysics Data System (ADS)

Schnetter, Philipp; Kruger, Thomas

An augmented nonlinear inverse dynamics (NID) flight control strategy using sliding mode online learning for a small unmanned aircraft system (UAS) is presented. Because parameter identification for this class of aircraft often is not valid throughout the complete flight envelope, aerodynamic parameters used for model based control strategies may show significant deviations. For the concept of feedback linearization this leads to inversion errors that in combination with the distinctive susceptibility of small UAS towards atmospheric turbulence pose a demanding control task for these systems. In this work an adaptive flight control strategy using feedforward neural networks for counteracting such nonlinear effects is augmented with the concept of sliding mode control (SMC). SMC-learning is derived from variable structure theory. It considers a neural network and its training as a control problem. It is shown that by the dynamic calculation of the learning rates, stability can be guaranteed and thus increase the robustness against external disturbances and system failures. With the resulting higher speed of convergence a wide range of simultaneously occurring disturbances can be compensated. The SMC-based flight controller is tested and compared to the standard gradient descent (GD) backpropagation algorithm under the influence of significant model uncertainties and system failures.

Mobile augmented reality applications for heritage preservation in UNESCO world heritage sites through adopting the UTAUT model

NASA Astrophysics Data System (ADS)

Shang, Low Wei; Siang, Tan Gek; Zakaria, Mohd Hafiz bin; Emran, Muhammad Helmy

2017-04-01

Augmented reality (AR) technology has undergone enormous advancement and now AR applications can be seamlessly executed using modern-day smartphones. This study aims to develop a mobile AR application which consists of 3D AR models of historical monuments located within the UNESCO World Heritage Site in Melaka. The application allows tourists to obtain information of the monuments from the AR models, which provide an alternative way of visiting the actual monuments to prevent overcrowding effect and promote heritage preservation. Perceived Usefulness (PU), Perceived Ease of Use (PEU), Facilitating Conditions (FC), and Perceived Playfulness (PP) are proposed as the determinants of user's Behavioural Intention to Use (BI) the application. Using 50 tourists in Melaka as respondents, a pilot study has been conducted to determine user's acceptance of the AR mobile application based on the Unified Theory of Acceptance and Use of Technology (UTAUT). Cronbach's Alpha test validated the internal consistency of the measures. Multiple Linear Regression analysis suggested that the proposed determinants explained 51.2% in user's BI the application. PU was the strongest determinant followed by FC while PEU and PP were found to be insignificant.

Sliding Mode Observer-Based Current Sensor Fault Reconstruction and Unknown Load Disturbance Estimation for PMSM Driven System

PubMed Central

Li, Xiangfei; Lin, Yuliang

2017-01-01

This paper proposes a new scheme of reconstructing current sensor faults and estimating unknown load disturbance for a permanent magnet synchronous motor (PMSM)-driven system. First, the original PMSM system is transformed into two subsystems; the first subsystem has unknown system load disturbances, which are unrelated to sensor faults, and the second subsystem has sensor faults, but is free from unknown load disturbances. Introducing a new state variable, the augmented subsystem that has sensor faults can be transformed into having actuator faults. Second, two sliding mode observers (SMOs) are designed: the unknown load disturbance is estimated by the first SMO in the subsystem, which has unknown load disturbance, and the sensor faults can be reconstructed using the second SMO in the augmented subsystem, which has sensor faults. The gains of the proposed SMOs and their stability analysis are developed via the solution of linear matrix inequality (LMI). Finally, the effectiveness of the proposed scheme was verified by simulations and experiments. The results demonstrate that the proposed scheme can reconstruct current sensor faults and estimate unknown load disturbance for the PMSM-driven system. PMID:29211017

Ab Initio Theory of Nuclear Magnetic Resonance Shifts in Metals

NASA Astrophysics Data System (ADS)

D'Avezac, Mayeul; Marzari, Nicola; Mauri, Francesco

2005-03-01

A comprehensive approach for the first-principles determination of all-electron NMR shifts in metallic systems is presented. Our formulation is based on a combination of density-functional perturbation theory and all-electron wavefunction reconstruction, starting from periodic-boundary calculations in the pseudopotential approximation. The orbital contribution to the NMR shift (the chemical shift) is obtained by combining the gauge-including projector augmented-wave approach (GIPAW), originally developed for the case of insulatorsootnotetextC. J. Pickard, Francesco Mauri, Phys. Rev. B, 63, 245101(2001), with the extension of linear-response theory to the case of metallic systemsootnotetextS. de Gironcoli, Phys. Rev. B, 51, 6773(1995). The spin contribution (the Knight shift) is obtained as a response to a finite uniform magnetic field, and through reconstructing the hyperfine interaction between the electron-spin density and the nuclear spins with the projector augmented-wave method (PAWootnotetextC. G. Van de Walle, P. E. Blöchl, Phys. Rev. B, 47, 4244(1993)). Our method is validated with applications to the case of the homogeneous electron gas and of simple metals. (Work supported by MURI grant DAAD 19-03-1-0169 and MIT-France)

Suppressing spontaneous polarization of p-GaN by graphene oxide passivation: augmented light output of GaN UV-LED.

PubMed

Jeong, Hyun; Jeong, Seung Yol; Park, Doo Jae; Jeong, Hyeon Jun; Jeong, Sooyeon; Han, Joong Tark; Jeong, Hee Jin; Yang, Sunhye; Kim, Ho Young; Baeg, Kang-Jun; Park, Sae June; Ahn, Yeong Hwan; Suh, Eun-Kyung; Lee, Geon-Woong; Lee, Young Hee; Jeong, Mun Seok

2015-01-14

GaN-based ultraviolet (UV) LEDs are widely used in numerous applications, including white light pump sources and high-density optical data storage. However, one notorious issue is low hole injection rate in p-type transport layer due to poorly activated holes and spontaneous polarization, giving rise to insufficient light emission efficiency. Therefore, improving hole injection rate is a key step towards high performance UV-LEDs. Here, we report a new method of suppressing spontaneous polarization in p-type region to augment light output of UV-LEDs. This was achieved by simply passivating graphene oxide (GO) on top of the fully fabricated LED. The dipole layer formed by the passivated GO enhanced hole injection rate by suppressing spontaneous polarization in p-type region. The homogeneity of electroluminescence intensity in active layers was improved due to band filling effect. As a consequence, the light output was enhanced by 60% in linear current region. Our simple approach of suppressing spontaneous polarization of p-GaN using GO passivation disrupts the current state of the art technology and will be useful for high-efficiency UV-LED technology.

2-Dimensional changes of the soft tissue profile of augmented and non-augmented human extraction sockets: a randomized pilot study.

PubMed

Flügge, Tabea; Nelson, Katja; Nack, Claudia; Stricker, Andres; Nahles, Susanne

2015-04-01

This study identified the soft tissue changes of the alveolar ridge at different time points within 12 weeks after tooth extraction with and without socket augmentation. In 38 patients with single tooth extractions, 40 sockets were augmented and 39 extraction sockets were not augmented. At 2, 4, 6, 8 and 12 weeks impressions were taken and casts digitized with a laser scanner. The horizontal and vertical changes were compared between augmented and non-augmented sites. A p-value <0.05 was considered statistically significant. The mean changes of augmented sockets were between 0.4 mm (2 weeks) and 0.8 mm (12 weeks). In non-augmented sockets changes of 0.7 mm (2 weeks) and of 1.0 mm (12 weeks) were demonstrated. The mean values differed significantly between the buccal and oral region (p < 0.01). Overall, there were significant differences of the mean dimensional changes regarding time (p < 0.01) and augmentation (p < 0.01). Augmented sockets showed less resorption within 4 weeks after extraction compared to non-augmented sockets. Non-augmented sockets showed a continuous dimensional loss with a great variation over 12 weeks whereas augmented sockets had the highest degree of resorption between 4 and 6 weeks. At 12 weeks a comparable resorption in augmented and non-augmented sockets was observed. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Electronic structures of Plutonium compounds with the NaCl-type monochalcogenides structure

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Tatetsu, Yasutomi

2012-12-01

We calculate the energy band structure and the Fermi surface of PuS, PuSe and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between Pu 5/ and monochalcogenide p electrons. The obtained main Fermi surfaces are composed of two hole sheets and one electron sheet, all of which are constructed from the band having the Pu 5/ state and the monochalcogenide p state.

Fuzzy model-based servo and model following control for nonlinear systems.

PubMed

Ohtake, Hiroshi; Tanaka, Kazuo; Wang, Hua O

2009-12-01

This correspondence presents servo and nonlinear model following controls for a class of nonlinear systems using the Takagi-Sugeno fuzzy model-based control approach. First, the construction method of the augmented fuzzy system for continuous-time nonlinear systems is proposed by differentiating the original nonlinear system. Second, the dynamic fuzzy servo controller and the dynamic fuzzy model following controller, which can make outputs of the nonlinear system converge to target points and to outputs of the reference system, respectively, are introduced. Finally, the servo and model following controller design conditions are given in terms of linear matrix inequalities. Design examples illustrate the utility of this approach.

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

Optimal estimation of parameters and states in stochastic time-varying systems with time delay

NASA Astrophysics Data System (ADS)

Torkamani, Shahab; Butcher, Eric A.

2013-08-01

In this study estimation of parameters and states in stochastic linear and nonlinear delay differential systems with time-varying coefficients and constant delay is explored. The approach consists of first employing a continuous time approximation to approximate the stochastic delay differential equation with a set of stochastic ordinary differential equations. Then the problem of parameter estimation in the resulting stochastic differential system is represented as an optimal filtering problem using a state augmentation technique. By adapting the extended Kalman-Bucy filter to the resulting system, the unknown parameters of the time-delayed system are estimated from noise-corrupted, possibly incomplete measurements of the states.

Non-Static error tracking control for near space airship loading platform

NASA Astrophysics Data System (ADS)

Ni, Ming; Tao, Fei; Yang, Jiandong

2018-01-01

A control scheme based on internal model with non-static error is presented against the uncertainty of the near space airship loading platform system. The uncertainty in the tracking table is represented as interval variations in stability and control derivatives. By formulating the tracking problem of the uncertainty system as a robust state feedback stabilization problem of an augmented system, sufficient condition for the existence of robust tracking controller is derived in the form of linear matrix inequality (LMI). Finally, simulation results show that the new method not only has better anti-jamming performance, but also improves the dynamic performance of the high-order systems.

Enhancement of high-resolution photoacoustic imaging with indocyanine green-conjugated carbon nanotubes

NASA Astrophysics Data System (ADS)

Phuc Nguyen, Van; Oh, Yunok; Ha, Kanglyeol; Oh, Junghwan; Kang, Hyun Wook

2015-07-01

The current study indicates the feasibility of photoacoustic imaging (PAI) enhanced with contrast agents. A single-element ultrasound transducer (20 MHz) was used to detect PA signals for image reconstruction. To improve PA sensitivity, single-walled carbon nanotubes (SWNTs) conjugated with indocyanine green (ICG) were injected into samples at various concentrations. PA signal amplitudes linearly increased with SWNT-ICG concentration owing to strong light absorption. Compared with SWNTs, SWNT-ICG augmented the signal intensity by approximately 2-fold (concentration: 300 nM). The enhanced optical absorption can allow the application of SWNT-ICG to enable PAI for specifically identifying tumors with high sensitivity.

First principle study of UHTC ternary diboride, Cr2AlB2

NASA Astrophysics Data System (ADS)

Rastogi, Anugya; Rajpoot, Priyanka; Verma, U. P.

2018-04-01

In this paper ab-initio study of the structural, electronic and optical properties of ternary metal boride Cr2AlB2 using full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The study of structural properties shows that Cr2AlB2 is metallic in nature and have orthorhombic crystal structure. The optical properties show that it possess anisotropic behavior, which have wide applications in electricity production through concentration of solar power (CSP) technology. To the best of our knowledge, theoretical study of the optical properties of Cr2AlB2 is reported for the first time.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Investigation of a nozzle instability on an F100 engine equipped with a digital electronic engine control

NASA Technical Reports Server (NTRS)

Burcham, F. W., Jr.; Zeller, J. R.

1984-01-01

An instability in the nozzle of the F100 engine, equipped with a digital electronic engine control (DEEC), was observed during a flight evaluation on an F-15 aircraft. The instability occurred in the upper left hand corner (ULMC) of the flight envelope during augmentation. The instability was not predicted by stability analysis, closed-loop simulations of the the engine, or altitude testing of the engine. The instability caused stalls and augmentor blowouts. The nozzle instability and the altitude testing are described. Linear analysis and nonlinear digital simulation test results are presented. Software modifications on further flight test are discussed.

Quasiparticle properties of DNA bases from GW calculations in a Wannier basis

NASA Astrophysics Data System (ADS)

Qian, Xiaofeng; Marzari, Nicola; Umari, Paolo

2009-03-01

The quasiparticle GW-Wannier (GWW) approach [1] has been recently developed to overcome the size limitations of conventional planewave GW calculations. By taking advantage of the localization properties of the maximally-localized Wannier functions and choosing a small set of polarization basis we reduce the number of Bloch wavefunctions products required for the evaluation of dynamical polarizabilities, and in turn greatly reduce memory requirements and computational efficiency. We apply GWW to study quasiparticle properties of different DNA bases and base-pairs, and solvation effects on the energy gap, demonstrating in the process the key advantages of this approach. [1] P. Umari,G. Stenuit, and S. Baroni, cond-mat/0811.1453

Multiparticle Solutions in 2+1 Gravity and Time Machines

NASA Astrophysics Data System (ADS)

Steif, Alan R.

Multiparticle solutions for sources moving at the speed of light and corresponding to superpositions of single-particle plane-wave solutions are constructed in 2+1 gravity. It is shown that the two-particle spacetimes admit closed timelike curves provided the center-of-momentum energy exceeds a certain critical value. This occurs, however, at the cost of unphysical boundary conditions which are analogous to those affecting Gott’s time machine. As the energy exceeds the critical value, the closed timelike curves first occur at spatial infinity, then migrate inward as the energy is further increased. The total mass of the system also becomes imaginary for particle energies greater than the critical value.

Reciprocal relations for transmission coefficients - Theory and application

NASA Technical Reports Server (NTRS)

Qu, Jianmin; Achenbach, Jan D.; Roberts, Ronald A.

1989-01-01

The authors present a rigorous proof of certain intuitively plausible reciprocal relations for time harmonic plane-wave transmission and reflection at the interface between a fluid and an anisotropic elastic solid. Precise forms of the reciprocity relations for the transmission coefficients and for the transmitted energy fluxes are derived, based on the reciprocity theorem of elastodynamics. It is shown that the reciprocity relations can be used in conjunction with measured values of peak amplitudes for transmission through a slab of the solid (water-solid-water) to obtain the water-solid coefficients. Experiments were performed for a slab of a unidirectional fiber-reinforced composite. Good agreement of the experimentally measured transmission coefficients with theoretical values was obtained.

Optimized norm-conserving Hartree-Fock pseudopotentials

NASA Astrophysics Data System (ADS)

Walter, Eric J.; Al-Saidi, Wissam A.

2006-03-01

We report soft Hartree-Fock based pseudopotentials obtained using the optimized pseudopotential method. The spurious long range tail due to the non locality of the exchange potential is removed using a self-consistent damping mechanism as employed in exact exchange and recent Hartree-Fock pseudopotentials. The binding energies of several dimers computed using these pseudopotentials within a planewave Hartree-Fock code show good agreement with all-electron results. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). E. Engel, A. Höck, R. N. Schmid, R. M. Dreizler, and N. Chetty, Phys. Rev. B 64, 125111 (2001). J.R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005).

Track-structure simulations for charged particles.

PubMed

Dingfelder, Michael

2012-11-01

Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

Soliton, rational, and periodic solutions for the infinite hierarchy of defocusing nonlinear Schrödinger equations.

PubMed

Ankiewicz, Adrian

2016-07-01

Analysis of short-pulse propagation in positive dispersion media, e.g., in optical fibers and in shallow water, requires assorted high-order derivative terms. We present an infinite-order "dark" hierarchy of equations, starting from the basic defocusing nonlinear Schrödinger equation. We present generalized soliton solutions, plane-wave solutions, and periodic solutions of all orders. We find that "even"-order equations in the set affect phase and "stretching factors" in the solutions, while "odd"-order equations affect the velocities. Hence odd-order equation solutions can be real functions, while even-order equation solutions are complex. There are various applications in optics and water waves.

The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Pawlak, Tomasz; Potrzebowski, Marek J.; Brus, Jiří

2013-01-01

The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.

Photonic jet μ-etching: from static to dynamic process

NASA Astrophysics Data System (ADS)

Abdurrochman, A.; Lecler, S.; Zelgowski, J.; Mermet, F.; Fontaine, J.; Tumbelaka, B. Y.

2017-05-01

Photonic jet etching is a direct-laser etching method applying photonic jet phenomenon to concentrate the laser beam onto the proceeded material. We call photonic jet the phenomenon of the localized sub-wavelength propagative beam generated at the shadow-side surfaces of micro-scale dielectric cylinders or spheres, when they are illuminated by an electromagnetic plane-wave or laser beam. This concentration has made possible the laser to yield sub-μ etching marks, despite the laser was a near-infrared with nano-second pulses sources. We will present these achievements from the beginning when some spherical glasses were used for static etching to dynamic etching using an optical fiber with a semi-elliptical tip.

Complex Permittivity of Planar Building Materials Measured With an Ultra-Wideband Free-Field Antenna Measurement System.

PubMed

Davis, Ben; Grosvenor, Chriss; Johnk, Robert; Novotny, David; Baker-Jarvis, James; Janezic, Michael

2007-01-01

Building materials are often incorporated into complex, multilayer macrostructures that are simply not amenable to measurements using coax or waveguide sample holders. In response to this, we developed an ultra-wideband (UWB) free-field measurement system. This measurement system uses a ground-plane-based system and two TEM half-horn antennas to transmit and receive the RF signal. The material samples are placed between the antennas, and reflection and transmission measurements made. Digital signal processing techniques are then applied to minimize environmental and systematic effects. The processed data are compared to a plane-wave model to extract the material properties with optimization software based on genetic algorithms.

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2004-01-01

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Lateral modes of broad area semiconductor lasers - Theory and experiment

NASA Technical Reports Server (NTRS)

Lang, Robert J.; Larsson, Anders G.; Cody, Jeffrey G.

1991-01-01

Calculations of the lateral modes of an ideal broad area laser, including the nonlinear interaction between the carriers and the optical field, are made. The results include periodically modulated near fields and single- and double-lobed far fields similar to those previously measured. The unsaturable losses are higher and quantum efficiencies are lower than those determined from plane-wave approximations. Broad area InGaAs-GaAlAs-GaAs quantum-well lasers were fabricated and measured and found to closely agree with the theory in near, far, and spectrally resolved near fields. An occultation experiment on the far field confirms previously predicted unstable resonatorlike modes with V-shaped fronts.

MINERVA: A Dedicated Observatory for Detection of Nearby Low-Mass Exoplanets

NASA Astrophysics Data System (ADS)

McCrady, Nate; Johnson, John; Wright, Jason; Wittenmyer, Robert A.; Blake, Cullen; Swift, Jonathan; Eastman, Jason D.; Plavchan, Peter; Riddle, Reed L.; Muirhead, Philip Steven; Bottom, Michael; Zhao, Ming; Beatty, Thomas G.

2015-01-01

Detection of low-mass planets around GKM stars requires sub-meter-per-second radial velocity precision. Stellar noise sources (starspots, oscillations, and granulation) necessitate high cadence observations. MINERVA is a dedicated observatory for velocimetric detection of low mass exoplanets orbiting nearby stars. Our array of four robotic 0.7-meter PlaneWave telescopes feeds a purpose-built, temperature-stabilized, iodine cell spectrometer from Callaghan Innovation. We will monitor bright, sun-like stars within 100 pc every clear night from Whipple Observatory on Mt Hopkins, Arizona. Each telescope is also equipped with an Andor CCD for followup photometry and education use. Commissioning is underway on the site and science observations will begin in early 2015.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Computation of tightly-focused laser beams in the FDTD method

PubMed Central

Çapoğlu, İlker R.; Taflove, Allen; Backman, Vadim

2013-01-01

We demonstrate how a tightly-focused coherent TEMmn laser beam can be computed in the finite-difference time-domain (FDTD) method. The electromagnetic field around the focus is decomposed into a plane-wave spectrum, and approximated by a finite number of plane waves injected into the FDTD grid using the total-field/scattered-field (TF/SF) method. We provide an error analysis, and guidelines for the discrete approximation. We analyze the scattering of the beam from layered spaces and individual scatterers. The described method should be useful for the simulation of confocal microscopy and optical data storage. An implementation of the method can be found in our free and open source FDTD software (“Angora”). PMID:23388899

Computation of tightly-focused laser beams in the FDTD method.

PubMed

Capoğlu, Ilker R; Taflove, Allen; Backman, Vadim

2013-01-14

We demonstrate how a tightly-focused coherent TEMmn laser beam can be computed in the finite-difference time-domain (FDTD) method. The electromagnetic field around the focus is decomposed into a plane-wave spectrum, and approximated by a finite number of plane waves injected into the FDTD grid using the total-field/scattered-field (TF/SF) method. We provide an error analysis, and guidelines for the discrete approximation. We analyze the scattering of the beam from layered spaces and individual scatterers. The described method should be useful for the simulation of confocal microscopy and optical data storage. An implementation of the method can be found in our free and open source FDTD software ("Angora").

Nonlinear Control of a Reusable Rocket Engine for Life Extension

NASA Technical Reports Server (NTRS)

Lorenzo, Carl F.; Holmes, Michael S.; Ray, Asok

1998-01-01

This paper presents the conceptual development of a life-extending control system where the objective is to achieve high performance and structural durability of the plant. A life-extending controller is designed for a reusable rocket engine via damage mitigation in both the fuel (H2) and oxidizer (O2) turbines while achieving high performance for transient responses of the combustion chamber pressure and the O2/H2 mixture ratio. The design procedure makes use of a combination of linear and nonlinear controller synthesis techniques and also allows adaptation of the life-extending controller module to augment a conventional performance controller of the rocket engine. The nonlinear aspect of the design is achieved using non-linear parameter optimization of a prescribed control structure. Fatigue damage in fuel and oxidizer turbine blades is primarily caused by stress cycling during start-up, shutdown, and transient operations of a rocket engine. Fatigue damage in the turbine blades is one of the most serious causes for engine failure.

Assembling programmable FRET-based photonic networks using designer DNA scaffolds

PubMed Central

Buckhout-White, Susan; Spillmann, Christopher M; Algar, W. Russ; Khachatrian, Ani; Melinger, Joseph S.; Goldman, Ellen R.; Ancona, Mario G.; Medintz, Igor L.

2014-01-01

DNA demonstrates a remarkable capacity for creating designer nanostructures and devices. A growing number of these structures utilize Förster resonance energy transfer (FRET) as part of the device's functionality, readout or characterization, and, as device sophistication increases so do the concomitant FRET requirements. Here we create multi-dye FRET cascades and assess how well DNA can marshal organic dyes into nanoantennae that focus excitonic energy. We evaluate 36 increasingly complex designs including linear, bifurcated, Holliday junction, 8-arm star and dendrimers involving up to five different dyes engaging in four-consecutive FRET steps, while systematically varying fluorophore spacing by Förster distance (R0). Decreasing R0 while augmenting cross-sectional collection area with multiple donors significantly increases terminal exciton delivery efficiency within dendrimers compared with the first linear constructs. Förster modelling confirms that best results are obtained when there are multiple interacting FRET pathways rather than independent channels by which excitons travel from initial donor(s) to final acceptor. PMID:25504073

Nonlinear Schrödinger approach to European option pricing

NASA Astrophysics Data System (ADS)

Wróblewski, Marcin

2017-05-01

This paper deals with numerical option pricing methods based on a Schrödinger model rather than the Black-Scholes model. Nonlinear Schrödinger boundary value problems seem to be alternatives to linear models which better reflect the complexity and behavior of real markets. Therefore, based on the nonlinear Schrödinger option pricing model proposed in the literature, in this paper a model augmented by external atomic potentials is proposed and numerically tested. In terms of statistical physics the developed model describes the option in analogy to a pair of two identical quantum particles occupying the same state. The proposed model is used to price European call options on a stock index. the model is calibrated using the Levenberg-Marquardt algorithm based on market data. A Runge-Kutta method is used to solve the discretized boundary value problem numerically. Numerical results are provided and discussed. It seems that our proposal more accurately models phenomena observed in the real market than do linear models.

Steady-state sinusoidal behavior of elastomeric dampers

NASA Astrophysics Data System (ADS)

Madhavan, Vijay; Wereley, Norman M.; Sieg, Thierry

1999-06-01

This paper presents an experimental and analytical investigation of an elastomeric damping material and assesses its potential application to stability augmentation of hingeless and bearingless helicopter rotors. Double lap shear specimens were tested on a servo-hydraulic testing machine. Single frequency sinusoidal tests were conducted over a strain amplitude range of 0 - 30% at three frequencies (lag/rev, 1/rev and a lower harmonic of the rotor). The frequencies were chosen such that the effect of the damper in mitigating instability phenomena, like ground and air resonance, could be analyzed. The effects of frequency, amplitude, pre-load and material self-heating were studied. A three-element mechanisms-based damper model was developed that accurately captures the energy dissipation and hysteresis behavior of the damper. The model incorporates a linear stiffness, viscous damping and a non-linear slip element that are placed in parallel to each other. The parameters of the model were identified using an LMS technique. The model was validated by reconstructing measured hysteresis cycles using these parameters.

Dynamic augmentation restores anterior tibial translation in ACL suture repair: a biomechanical comparison of non-, static and dynamic augmentation techniques.

PubMed

Hoogeslag, Roy A G; Brouwer, Reinoud W; Huis In 't Veld, Rianne; Stephen, Joanna M; Amis, Andrew A

2018-02-03

There is a lack of objective evidence investigating how previous non-augmented ACL suture repair techniques and contemporary augmentation techniques in ACL suture repair restrain anterior tibial translation (ATT) across the arc of flexion, and after cyclic loading of the knee. The purpose of this work was to test the null hypotheses that there would be no statistically significant difference in ATT after non-, static- and dynamic-augmented ACL suture repair, and they will not restore ATT to normal values across the arc of flexion of the knee after cyclic loading. Eleven human cadaveric knees were mounted in a test rig, and knee kinematics from 0° to 90° of flexion were recorded by use of an optical tracking system. Measurements were recorded without load and with 89-N tibial anterior force. The knees were tested in the following states: ACL-intact, ACL-deficient, non-augmented suture repair, static tape augmentation and dynamic augmentation after 10 and 300 loading cycles. Only static tape augmentation and dynamic augmentation restored ATT to values similar to the ACL-intact state directly postoperation, and maintained this after cyclic loading. However, contrary to dynamic augmentation, the ATT after static tape augmentation failed to remain statistically less than for the ACL-deficient state after cyclic loading. Moreover, after cyclic loading, ATT was significantly less with dynamic augmentation when compared to static tape augmentation. In contrast to non-augmented ACL suture repair and static tape augmentation, only dynamic augmentation resulted in restoration of ATT values similar to the ACL-intact knee and decreased ATT values when compared to the ACL-deficient knee immediately post-operation and also after cyclic loading, across the arc of flexion, thus allowing the null hypotheses to be rejected. This may assist healing of the ruptured ACL. Therefore, this study would support further clinical evaluation of dynamic augmentation of ACL repair.

Complications related to bone augmentation procedures of localized defects in the alveolar ridge. A retrospective clinical study.

PubMed

Jensen, Anders Torp; Jensen, Simon Storgård; Worsaae, Nils

2016-06-01

This retrospective clinical study aims to evaluate complications after augmentation of localized bone defects of the alveolar ridge. From standardized registrations, the following complications related to bone augmentation procedures were recorded: soft tissue dehiscence, infection, sensory disturbance, additional augmentation procedures needed, and early implant failure. A total of 223 patients (132 women, 91 men; mean age 23.5 years; range 17-65 years) with 331 bone defects had bone augmentation performed into which 350 implants were placed. Soft tissue dehiscence occurred in 1.7 % after GBR procedures, 25.9 % after staged horizontal ridge augmentation, and 18.2 % after staged vertical ridge augmentation. Infections were diagnosed in 2 % after GBR procedures, 12.5 % after sinus floor elevation (SFE) (transcrestal technique), 5 % after staged SFE, 11 % after staged horizontal ridge augmentation, and 9 % after staged vertical ridge augmentation. Additional augmentation procedures were needed in 2 % after GBR procedures, 37 % after staged horizontal ridge augmentation, and 9 % after staged vertical ridge augmentation. A total of six early implant failures occurred (1.7 %), four after GBR procedures (1.6 %), and two (12 %) after staged vertical ridge augmentation. Predictable methods exist to augment localized defects in the alveolar ridge, as documented by low complication rates and high early implant survival rates.

Spin-orbit coupling effects in zinc-blende InSb and wurtzite InAs nanowires: Realistic calculations with multiband k .p method

NASA Astrophysics Data System (ADS)

Campos, Tiago; Faria Junior, Paulo E.; Gmitra, Martin; Sipahi, Guilherme M.; Fabian, Jaroslav

2018-06-01

A systematic numerical investigation of spin-orbit fields in the conduction bands of III-V semiconductor nanowires is performed. Zinc-blende (ZB) InSb nanowires are considered along [001], [011], and [111] directions, while wurtzite (WZ) InAs nanowires are studied along [0001] and [10 1 ¯0 ] or [11 2 ¯0 ] directions. Robust multiband k .p Hamiltonians are solved by using plane-wave expansions of real-space parameters. In all cases, the linear and cubic spin-orbit coupling parameters are extracted for nanowire widths from 30 to 100 nm. Typical spin-orbit energies are on the μ eV scale, except for WZ InAs nanowires grown along [10 1 ¯0 ] or [11 2 ¯0 ] , in which the spin-orbit energy is about meV, largely independent of the wire diameter. Significant spin-orbit coupling is obtained by applying a transverse electric field, causing the Rashba effect. For an electric field of about 4 mV/nm, the obtained spin-orbit energies are about 1 meV for both materials in all investigated growth directions. The most favorable system, in which the spin-orbit effects are maximal, are WZ InAs nanowires grown along [1010] or [11 2 ¯0 ] since here spin-orbit energies are giant (meV) already in the absence of electric field. The least favorable are InAs WZ nanowires grown along [0001] since here even the electric field does not increase the spin-orbit energies beyond 0.1 meV. The presented results should be useful for investigations of optical orientation, spin transport, weak localization, and superconducting proximity effects in semiconductor nanowires.

Transcranial functional ultrasound imaging of the brain using microbubble-enhanced ultrasensitive Doppler

PubMed Central

Errico, Claudia; Osmanski, Bruno-Félix; Pezet, Sophie; Couture, Olivier; Lenkei, Zsolt; Tanter, Mickael

2016-01-01

Functional ultrasound (fUS) is a novel neuroimaging technique, based on high-sensitivity ultrafast Doppler imaging of cerebral blood volume, capable of measuring brain activation and connectivity in rodents with high spatiotemporal resolution (100 μm, 1 ms). However, the skull attenuates acoustic waves, so fUS in rats currently requires craniotomy or a thinned-skull window. Here we propose a non-invasive approach by enhancing the fUS signal with a contrast agent, inert gas microbubbles. Plane-wave illumination of the brain at high frame rate (500 Hz compounded sequence with three tilted plane waves, PRF = 1500Hz with a 128 element 15 MHz linear transducer), yields highly-resolved neurovascular maps. We compared fUS imaging performance through the intact skull bone (transcranial fUS) versus a thinned-skull window in the same animal. First, we show that the vascular network of the adult rat brain can be imaged transcranially only after a bolus intravenous injection of microbubbles, which leads to a 9 dB gain in the contrast-to-tissue ratio. Next, we demonstrate that functional increase in the blood volume of the primary sensory cortex after targeted electrical-evoked stimulations of the sciatic nerve is observable transcranially in presence of contrast agents, with high reproducibility (Pearson's coefficient ρ = 0.7 ± 0.1, p = 0.85). Our work demonstrates that the combination of ultrafast Doppler imaging and injection of contrast agent allows non-invasive functional brain imaging through the intact skull bone in rats. These results should ease non-invasive longitudinal studies in rodents and open a promising perspective for the adoption of highly resolved fUS approaches for the adult human brain. PMID:26416649

The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

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

Özduran, Mustafa; Turgut, Kemal; Arikan, Nihat

2014-10-06

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso programmore » package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less

Augmentation of Rocket Propulsion: Physical Limits

NASA Technical Reports Server (NTRS)

Taylor, Charles R.

1996-01-01

Rocket propulsion is not ideal when the propellant is not ejected at a unique velocity in an inertial frame. An ideal velocity distribution requires that the exhaust velocity vary linearly with the velocity of the vehicle in an inertial frame. It also requires that the velocity distribution variance as a thermodynamic quantity be minimized. A rocket vehicle with an inert propellant is not optimal, because it does not take advantage of the propellant mass for energy storage. Nor is it logical to provide another energy storage device in order to realize variable exhaust velocity, because it would have to be partly unfilled at the beginning of the mission. Performance is enhanced by pushing on the surrounding because it increases the reaction mass and decreases the reaction jet velocity. This decreases the fraction of the energy taken away by the propellant and increases the share taken by the payload. For an optimal model with the propellant used as fuel, the augmentation realized by pushing on air is greatest for vehicles with a low initial/final mass ratio. For a typical vehicle in the Earth's atmosphere, the augmentation is seen mainly at altitudes below about 80 km. When drag is taken into account, there is a well-defined optimum size for the air intake. Pushing on air has the potential to increase the performance of rockets which pass through the atmosphere. This is apart from benefits derived from "air breathing", or using the oxygen in the atmosphere to reduce the mass of an on-board oxidizer. Because of the potential of these measures, it is vital to model these effects more carefully and explore technology that may realize their advantages.

Augmented GNSS Differential Corrections Minimum Mean Square Error Estimation Sensitivity to Spatial Correlation Modeling Errors

PubMed Central

Kassabian, Nazelie; Presti, Letizia Lo; Rispoli, Francesco

2014-01-01

Railway signaling is a safety system that has evolved over the last couple of centuries towards autonomous functionality. Recently, great effort is being devoted in this field, towards the use and exploitation of Global Navigation Satellite System (GNSS) signals and GNSS augmentation systems in view of lower railway track equipments and maintenance costs, that is a priority to sustain the investments for modernizing the local and regional lines most of which lack automatic train protection systems and are still manually operated. The objective of this paper is to assess the sensitivity of the Linear Minimum Mean Square Error (LMMSE) algorithm to modeling errors in the spatial correlation function that characterizes true pseudorange Differential Corrections (DCs). This study is inspired by the railway application; however, it applies to all transportation systems, including the road sector, that need to be complemented by an augmentation system in order to deliver accurate and reliable positioning with integrity specifications. A vector of noisy pseudorange DC measurements are simulated, assuming a Gauss-Markov model with a decay rate parameter inversely proportional to the correlation distance that exists between two points of a certain environment. The LMMSE algorithm is applied on this vector to estimate the true DC, and the estimation error is compared to the noise added during simulation. The results show that for large enough correlation distance to Reference Stations (RSs) distance separation ratio values, the LMMSE brings considerable advantage in terms of estimation error accuracy and precision. Conversely, the LMMSE algorithm may deteriorate the quality of the DC measurements whenever the ratio falls below a certain threshold. PMID:24922454

Asymptotically and exactly energy balanced augmented flux-ADER schemes with application to hyperbolic conservation laws with geometric source terms

NASA Astrophysics Data System (ADS)

Navas-Montilla, A.; Murillo, J.

2016-07-01

In this work, an arbitrary order HLL-type numerical scheme is constructed using the flux-ADER methodology. The proposed scheme is based on an augmented Derivative Riemann solver that was used for the first time in Navas-Montilla and Murillo (2015) [1]. Such solver, hereafter referred to as Flux-Source (FS) solver, was conceived as a high order extension of the augmented Roe solver and led to the generation of a novel numerical scheme called AR-ADER scheme. Here, we provide a general definition of the FS solver independently of the Riemann solver used in it. Moreover, a simplified version of the solver, referred to as Linearized-Flux-Source (LFS) solver, is presented. This novel version of the FS solver allows to compute the solution without requiring reconstruction of derivatives of the fluxes, nevertheless some drawbacks are evidenced. In contrast to other previously defined Derivative Riemann solvers, the proposed FS and LFS solvers take into account the presence of the source term in the resolution of the Derivative Riemann Problem (DRP), which is of particular interest when dealing with geometric source terms. When applied to the shallow water equations, the proposed HLLS-ADER and AR-ADER schemes can be constructed to fulfill the exactly well-balanced property, showing that an arbitrary quadrature of the integral of the source inside the cell does not ensure energy balanced solutions. As a result of this work, energy balanced flux-ADER schemes that provide the exact solution for steady cases and that converge to the exact solution with arbitrary order for transient cases are constructed.

What Is the Standard Volume to Increase a Cup Size for Breast Augmentation Surgery? A Novel Three-Dimensional Computed Tomographic Approach.

PubMed

King, Nina-Marie; Lovric, Vedran; Parr, William C H; Walsh, W R; Moradi, Pouria

2017-05-01

Breast augmentation surgery poses many challenges, and meeting the patient's expectations is one of the most important. Previous reports equate 100 cc to a one-cup-size increase; however, no studies have confirmed this between commercially available bras. The aim of this study was to identify the volume increase between cup sizes across different brands and the relationship with implant selection. Five bra cup sizes from three different companies were analyzed for their volume capacity. Three methods were used to calculate the volume of the bras: (1) linear measurements; (2) volume measurement by means of water displacement; and (3) volume calculation after three-dimensional reconstruction of serial radiographic data (computed tomography). The clinical arm consisted of 79 patients who underwent breast augmentation surgery from February 1, 2014, to June 30, 2016. Answers from a short questionnaire in combination with the implant volume were analyzed. Across all three brands, the interval volume increase varied between sizes, but not all were above 100 cc. There was some variation in the volume capacity of the same cup size among the different brands. The average incremental increase in bra cup size across all three brands in the laboratory arm was 135 cc. The mean volume increase per cup size was 138.23 cc in the clinical arm. This article confirms that there is no standardization within the bra manufacturing industry. On the basis of this study, patients should be advised that 130 to 150 cc equates to a one-cup-size increase. Bras with narrower band widths need 130 cc and wider band widths require 150 cc to increase one cup size.

A new augmentation based algorithm for extracting maximal chordal subgraphs

DOE PAGES

Bhowmick, Sanjukta; Chen, Tzu-Yi; Halappanavar, Mahantesh

2014-10-18

If every cycle of a graph is chordal length greater than three then it contains an edge between non-adjacent vertices. Chordal graphs are of interest both theoretically, since they admit polynomial time solutions to a range of NP-hard graph problems, and practically, since they arise in many applications including sparse linear algebra, computer vision, and computational biology. A maximal chordal subgraph is a chordal subgraph that is not a proper subgraph of any other chordal subgraph. Existing algorithms for computing maximal chordal subgraphs depend on dynamically ordering the vertices, which is an inherently sequential process and therefore limits the algorithms’more » parallelizability. In our paper we explore techniques to develop a scalable parallel algorithm for extracting a maximal chordal subgraph. We demonstrate that an earlier attempt at developing a parallel algorithm may induce a non-optimal vertex ordering and is therefore not guaranteed to terminate with a maximal chordal subgraph. We then give a new algorithm that first computes and then repeatedly augments a spanning chordal subgraph. After proving that the algorithm terminates with a maximal chordal subgraph, we then demonstrate that this algorithm is more amenable to parallelization and that the parallel version also terminates with a maximal chordal subgraph. That said, the complexity of the new algorithm is higher than that of the previous parallel algorithm, although the earlier algorithm computes a chordal subgraph which is not guaranteed to be maximal. Finally, we experimented with our augmentation-based algorithm on both synthetic and real-world graphs. We provide scalability results and also explore the effect of different choices for the initial spanning chordal subgraph on both the running time and on the number of edges in the maximal chordal subgraph.« less

A New Augmentation Based Algorithm for Extracting Maximal Chordal Subgraphs.

PubMed

Bhowmick, Sanjukta; Chen, Tzu-Yi; Halappanavar, Mahantesh

2015-02-01

A graph is chordal if every cycle of length greater than three contains an edge between non-adjacent vertices. Chordal graphs are of interest both theoretically, since they admit polynomial time solutions to a range of NP-hard graph problems, and practically, since they arise in many applications including sparse linear algebra, computer vision, and computational biology. A maximal chordal subgraph is a chordal subgraph that is not a proper subgraph of any other chordal subgraph. Existing algorithms for computing maximal chordal subgraphs depend on dynamically ordering the vertices, which is an inherently sequential process and therefore limits the algorithms' parallelizability. In this paper we explore techniques to develop a scalable parallel algorithm for extracting a maximal chordal subgraph. We demonstrate that an earlier attempt at developing a parallel algorithm may induce a non-optimal vertex ordering and is therefore not guaranteed to terminate with a maximal chordal subgraph. We then give a new algorithm that first computes and then repeatedly augments a spanning chordal subgraph. After proving that the algorithm terminates with a maximal chordal subgraph, we then demonstrate that this algorithm is more amenable to parallelization and that the parallel version also terminates with a maximal chordal subgraph. That said, the complexity of the new algorithm is higher than that of the previous parallel algorithm, although the earlier algorithm computes a chordal subgraph which is not guaranteed to be maximal. We experimented with our augmentation-based algorithm on both synthetic and real-world graphs. We provide scalability results and also explore the effect of different choices for the initial spanning chordal subgraph on both the running time and on the number of edges in the maximal chordal subgraph.

Impact of seasonality and air pollutants on carotid-femoral pulse wave velocity and wave reflection in hypertensive patients

PubMed Central

Stea, Francesco; Massetti, Luciano; Taddei, Stefano; Ghiadoni, Lorenzo; Modesti, Pietro Amedeo

2017-01-01

Objective The effects of seasonality on blood pressure (BP) and cardiovascular (CV) events are well established, while the influence of seasonality and other environmental factors on arterial stiffness and wave reflection has never been analyzed. This study evaluated whether seasonality (daily number of hours of light) and acute variations in outdoor temperature and air pollutants may affect carotid-femoral pulse wave velocity (PWV) and pressure augmentation. Design and method 731 hypertensive patients (30–88 years, 417 treated) were enrolled in a cross-sectional study during a 5-year period. PWV, central BP, Augmentation Index (AIx) and Augmentation Pressure (AP) were measured in a temperature-controlled (22–24°C) room. Data of the local office of the National Climatic Data Observatory were used to estimate meteorological conditions and air pollutants (PM10, O3, CO, N2O) exposure on the same day. Results PWV (mean value 8.5±1.8 m/s) was related to age (r = 0.467, p<0.001), body mass index (r = 0.132, p<0.001), central systolic (r = 0.414, p<0.001) and diastolic BP (r = 0.093, p = 0.013), daylight hours (r = -0.176, p<0.001), mean outdoor temperature (r = -0.082, p = 0.027), O3 (r = -0.135, p<0.001), CO (r = 0.096, p = 0.012), N2O (r = 0.087, p = 0.022). In multiple linear regression analysis, adjusted for confounders, PWV remained independently associated only with daylight hours (β = -0.170; 95% CI: -0.273 to -0.067, p = 0.001). No significant correlation was found between pressure augmentation and daylight hours, mean temperature or air pollutants. The relationship was stronger in untreated patients and women. Furthermore, a positive, independent association between O3 levels and PWV emerged in untreated patients (β: 0.018; p = 0.029; CI: 0.002 to 0.034) and in women (β: 0.027; p = 0.004; CI: 0.009 to 0.045). Conclusions PWV showed a marked seasonality in hypertensive patients. Environmental O3 levels may acutely reduce arterial stiffness in hypertensive women and in untreated patients. PMID:28231259

Diagnostic standards for dopaminergic augmentation of restless legs syndrome: report from a World Association of Sleep Medicine-International Restless Legs Syndrome Study Group consensus conference at the Max Planck Institute.

PubMed

García-Borreguero, Diego; Allen, Richard P; Kohnen, Ralf; Högl, Birgit; Trenkwalder, Claudia; Oertel, Wolfgang; Hening, Wayne A; Paulus, Walter; Rye, David; Walters, Arthur; Winkelmann, Juliane; Earley, Christopher J

2007-08-01

Augmentation of symptom severity is the main complication of dopaminergic treatment of restless legs syndrome (RLS). The current article reports on the considerations of augmentation that were made during a European Restless Legs Syndrome Study Group (EURLSSG)-sponsored Consensus Conference in April 2006 at the Max Planck Institute (MPI) in Munich, Germany, the conclusions of which were endorsed by the International RLS Study Group (IRLSSG) and the World Association of Sleep Medicine (WASM). The Consensus Conference sought to develop a better understanding of augmentation and generate a better operational definition for its clinical identification. Current concepts of the pathophysiology, clinical features, and therapy of RLS augmentation were evaluated by subgroups who presented a summary of their findings for general consideration and discussion. Recent data indicating sensitivity and specificity of augmentation features for identification of augmentation were also evaluated. The diagnostic criteria of augmentation developed at the National Institutes of Health (NIH) conference in 2002 were reviewed in light of current data and theoretical understanding of augmentation. The diagnostic value and criteria for each of the accepted features of augmentation were considered by the group. A consensus was then developed for a revised statement of the diagnostic criteria for augmentation. Five major diagnostic features of augmentation were identified: usual time of RLS symptom onset each day, number of body parts with RLS symptoms, latency to symptoms at rest, severity of the symptoms when they occur, and effects of dopaminergic medication on symptoms. The quantitative data available relating the time of RLS onset and the presence of other features indicated optimal augmentation criteria of either a 4-h advance in usual starting time for RLS symptoms or a combination of the occurrence of other features. A paradoxical response to changes in medication dose also indicates augmentation. Clinical significance of augmentation is defined. The Consensus Conference agreed upon new operational criteria for the clinical diagnosis of RLS augmentation: the MPI diagnostic criteria for augmentation. Areas needing further consideration for validating these criteria and for understanding the underlying biology of RLS augmentation are indicated.

The theoretical study of passive and active optical devices via planewave based transfer (scattering) matrix method and other approaches

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

Zhuo, Ye

2011-01-01

In this thesis, we theoretically study the electromagnetic wave propagation in several passive and active optical components and devices including 2-D photonic crystals, straight and curved waveguides, organic light emitting diodes (OLEDs), and etc. Several optical designs are also presented like organic photovoltaic (OPV) cells and solar concentrators. The first part of the thesis focuses on theoretical investigation. First, the plane-wave-based transfer (scattering) matrix method (TMM) is briefly described with a short review of photonic crystals and other numerical methods to study them (Chapter 1 and 2). Next TMM, the numerical method itself is investigated in details and developed inmore » advance to deal with more complex optical systems. In chapter 3, TMM is extended in curvilinear coordinates to study curved nanoribbon waveguides. The problem of a curved structure is transformed into an equivalent one of a straight structure with spatially dependent tensors of dielectric constant and magnetic permeability. In chapter 4, a new set of localized basis orbitals are introduced to locally represent electromagnetic field in photonic crystals as alternative to planewave basis. The second part of the thesis focuses on the design of optical devices. First, two examples of TMM applications are given. The first example is the design of metal grating structures as replacements of ITO to enhance the optical absorption in OPV cells (chapter 6). The second one is the design of the same structure as above to enhance the light extraction of OLEDs (chapter 7). Next, two design examples by ray tracing method are given, including applying a microlens array to enhance the light extraction of OLEDs (chapter 5) and an all-angle wide-wavelength design of solar concentrator (chapter 8). In summary, this dissertation has extended TMM which makes it capable of treating complex optical systems. Several optical designs by TMM and ray tracing method are also given as a full complement of this work.« less

Towards Pervasive Augmented Reality: Context-Awareness in Augmented Reality.

PubMed

Grubert, Jens; Langlotz, Tobias; Zollmann, Stefanie; Regenbrecht, Holger

2017-06-01

Augmented Reality is a technique that enables users to interact with their physical environment through the overlay of digital information. While being researched for decades, more recently, Augmented Reality moved out of the research labs and into the field. While most of the applications are used sporadically and for one particular task only, current and future scenarios will provide a continuous and multi-purpose user experience. Therefore, in this paper, we present the concept of Pervasive Augmented Reality, aiming to provide such an experience by sensing the user's current context and adapting the AR system based on the changing requirements and constraints. We present a taxonomy for Pervasive Augmented Reality and context-aware Augmented Reality, which classifies context sources and context targets relevant for implementing such a context-aware, continuous Augmented Reality experience. We further summarize existing approaches that contribute towards Pervasive Augmented Reality. Based our taxonomy and survey, we identify challenges for future research directions in Pervasive Augmented Reality.

30-Day morbidity after augmentation enterocystoplasty and appendicovesicostomy: A NSQIP pediatric analysis.

PubMed

McNamara, Erin R; Kurtz, Michael P; Schaeffer, Anthony J; Logvinenko, Tanya; Nelson, Caleb P

2015-08-01

Augmentation enterocystoplasty and appendicovesicostomy are complex pediatric urologic procedures. Although there is literature identifying long-term outcomes in these patients, the reporting of short-term postoperative outcomes has been limited by small numbers of cases and lack of prospective data collection. Here we report 30-day outcomes from the first nationally based, prospectively assembled cohort of pediatric patients undergoing these procedures. To determine 30-day complication, readmission and reoperation after augmentation enterocystoplasty and appendicovesicostomy in a large national sample of pediatric patients, and to explore the association between preoperative and intraoperative characteristics and occurrence of any 30-day event. We queried the 2012 and 2013 American College of Surgeons National Surgical Quality Improvement Program Pediatric database (ACS-NSQIPP) for all patients undergoing augmentation enterocystoplasty and/or appendicovesicostomy. Surgical risk score was classified on a linear scale using a validated pediatric-specific comorbidity score. Intraoperative characteristics and postoperative 30-day events were reported from prospectively collected data. A composite measure of complication, readmission and/or reoperation was used as primary outcome for the multivariate logistic regression. There were 461 patients included in the analysis: 245 had appendicovesicostomy, 97 had augmentation enterocystoplasty and 119 had both procedures. There were a total of 110 NSQIP complications seen in 87 patients. The most common complication was urinary tract infection (see Table for 30-day outcomes by patient). The composite measure of any 30-day event was seen in 27.8% of the cohort and this was associated with longer operative time, increased number of procedures done at time of primary surgical procedure and higher surgical risk score. The ACS-NSQIPP provides a tool to examine short-term outcomes for these complex urologic procedures that has not been possible before. Although ACS-NSQIP has been used extensively in the adult surgical literature to identify rates of complications, and to determine predictors of readmission and adverse events, its use in pediatric surgery is new. As in the adult literature, the goal is for standardization of practice and transparency in reporting outcomes that may lead to reduction in morbidity and mortality. In this cohort, any 30-day event is seen in almost 30% of the patients undergoing these urologic procedures. Operative time, number of concurrent procedures and higher surgical risk score all are associated with higher odds of the composite 30-day event of complication, readmission and/or reoperation. These data can be useful in counseling patients and families about expectations around surgery and in improving outcomes. Copyright © 2015 Journal of Pediatric Urology Company. Published by Elsevier Ltd. All rights reserved.

Guidelines for the selection of optimal glenoid augment size for moderate to severe glenohumeral osteoarthritis.

PubMed

Sabesan, Vani; Callanan, Mark; Sharma, Vinay

2014-07-01

Total shoulder arthroplasty is technically demanding in regard to implantation of the glenoid component, especially in the setting of increased glenoid deformity and posterior glenoid wear. Augmented glenoid implants are an important and innovative option; however, there is little evidence accessible to surgeons to guide in the selection of the appropriate size augmented glenoid. Solid computer models of commercially available augmented glenoid components (+3, +5, +7) contained within the software allowed placement of the best fit glenoid component within the three-dimensional reconstruct of each patient's scapula. Peg perforation, amount of bone reamed, and amount of medialization were recorded for each augment size. There was strong correlation between the medialization of the joint line and the glenoid retroversion for each augmented component at neutral correction and correction to 6° of retroversion. At neutral, the range of retroversion that restored the anatomic joint line was -3° to -17° with use of the +3 augmented glenoid, -5° to -24° with the +5 augmented glenoid, and -9° to -31° with the +7 augmented glenoid. At 6° of retroversion, the range of retroversion that restored the anatomic joint line was -4° to -21° with use of the +3 augmented glenoid, -7° to -27° with the +5 augmented glenoid, and -9° to -34° with the +7 augmented glenoid. There was a strong correlation between glenoid retroversion and medialization for all augment sizes, supporting the recommendation for glenoid retroversion as the primary guide in selecting the amount of augmentation. Copyright © 2014. Published by Mosby, Inc.

[Augmentation technique on the proximal humerus].

PubMed

Scola, A; Gebhard, F; Röderer, G

2015-09-01

The treatment of osteoporotic fractures is still a challenge. The advantages of augmentation with respect to primary in vitro stability and the clinical use for the proximal humerus are presented in this article. In this study six paired human humeri were randomized into an augmented and a non-augmented group. Osteosynthesis was performed with a PHILOS plate (Synthes®). In the augmented group the two screws finding purchase in the weakest cancellous bone were augmented. The specimens were tested in a 3-part fracture model in a varus bending test. The augmented PHILOS plates withstood significantly more load cycles until failure. The correlation to bone mineral density (BMD) showed that augmentation could partially compensate for low BMD. The augmentation of the screws in locked plating in a proximal humerus fracture model is effective in improving the primary stability in a cyclic varus bending test. The targeted augmentation of two particular screws in a region of low bone quality within the humeral head was almost as effective as four screws with twice the amount of bone cement. Screw augmentation combined with a knowledge of the local bone quality could be more effective in enhancing the primary stability of a proximal humerus locking plate because the effect of augmentation can be exploited more effectively limiting it to the degree required. The technique of augmentation is simple and can be applied in open and minimally invasive procedures. When the correct procedure is used, complications (cement leakage into the joint) can be avoided.

Unscented Kalman Filter for Brain-Machine Interfaces

PubMed Central

Li, Zheng; O'Doherty, Joseph E.; Hanson, Timothy L.; Lebedev, Mikhail A.; Henriquez, Craig S.; Nicolelis, Miguel A. L.

2009-01-01

Brain machine interfaces (BMIs) are devices that convert neural signals into commands to directly control artificial actuators, such as limb prostheses. Previous real-time methods applied to decoding behavioral commands from the activity of populations of neurons have generally relied upon linear models of neural tuning and were limited in the way they used the abundant statistical information contained in the movement profiles of motor tasks. Here, we propose an n-th order unscented Kalman filter which implements two key features: (1) use of a non-linear (quadratic) model of neural tuning which describes neural activity significantly better than commonly-used linear tuning models, and (2) augmentation of the movement state variables with a history of n-1 recent states, which improves prediction of the desired command even before incorporating neural activity information and allows the tuning model to capture relationships between neural activity and movement at multiple time offsets simultaneously. This new filter was tested in BMI experiments in which rhesus monkeys used their cortical activity, recorded through chronically implanted multielectrode arrays, to directly control computer cursors. The 10th order unscented Kalman filter outperformed the standard Kalman filter and the Wiener filter in both off-line reconstruction of movement trajectories and real-time, closed-loop BMI operation. PMID:19603074