Exchange and spin-orbit induced phenomena in diluted (Ga,Mn)As from first principles

NASA Astrophysics Data System (ADS)

Kudrnovský, J.; Drchal, V.; Turek, I.

2016-08-01

Physical properties induced by exchange interactions (Curie temperature and spin stiffness) and spin-orbit coupling (anomalous Hall effect, anisotropic magnetoresistance, and Gilbert damping) in the diluted (Ga,Mn)As ferromagnetic semiconductor are studied from first principles. Recently developed Kubo-Bastin transport theory and nonlocal torque operator formulation of the Gilbert damping as formulated in the tight-binding linear muffin-tin orbital method are used. The first-principles Liechtenstein mapping is employed to construct an effective Heisenberg Hamiltonian and to estimate Curie temperature and spin stiffness in the real-space random-phase approximation. Good agreement of calculated physical quantities with experiments on well-annealed samples containing only a small amount of compensating defects is obtained.

Effect of capillary forces on the nonstationary fall of a drop in an infinite fluid

NASA Astrophysics Data System (ADS)

Antanovskii, L. K.

1991-12-01

An explicit solution is presented for the linear problem concerning the motion of a drop in an infinite fluid in the presence of any number of surfactants (chemical reactions are not considered in the first approximation). It is shown that the behavior of the system considered is consistent with the Le Chatelier principle. The reactivity of the capillary forces is directly related to the fundamental principles of thermodynamics, which makes it possible to write equations of surfactant thermodiffusion in symmetric form and obtain a relatively simple solution to the linearized problem.

Shear-strain gradient induced polarization reversal in ferroelectric BaTiO3 thin films: A first-principles total-energy study

NASA Astrophysics Data System (ADS)

Li, Guannan; Huang, Xiaokun; Hu, Jingsan; Zhang, Weiyi

2017-04-01

Based on the first-principles total-energy calculation, we have studied the shear-strain gradient effect on the polarization reversal of ferroelectric BaTiO3 thin films. By calculating the energies of double-domain supercells for different electric polarization, shear-strain gradients, and domain-wall displacement, we extracted, in addition to the domain-wall energy, the polarization energy, elastic energy, and flexoelectric coefficient of a single domain. The constructed Landau-Devonshire phenomenological theory yields a critical shear-strain gradient of 9.091 ×107/m (or a curvature radius (R ) of 110 Å) for reversing the 180∘ domain at room temperature, which is on the same order of the experimentally estimated value of 3.333 ×107/m (R =300 Å ). In contrast to the commonly used linear response theory, the flexoelectric coefficient derived from fitting the total energy to a Landau-Devonshire energy functional does not depend on the specific pseudopotential. Thus, our method offers an alternative numerical approach to study the flexoelectric effect.

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.

Dielectric response in Bloch’s hydrodynamic model of an electron-ion plasma

NASA Astrophysics Data System (ADS)

Ishikawa, K.; Felderhof, B. U.

The linear response of an electron-ion plasma to an applied oscillating electric field is studied within the framework of Bloch’s classical hydrodynamic model. The ions are assumed to be fixed in space and distributed according to a known probability distribution. The linearized equations of motion for electron density and flow velocity are studied with the aid of a multiple scattering analysis and cluster expansion. This allows systematic reduction of the many-ion problem to a composition of few-ion problems, and shows how the longitudinal dielectric response function can in principle be calculated.

Strain-Engineered Multiferroicity in Pnma NaMnF_{3} Fluoroperovskite.

PubMed

Garcia-Castro, A C; Romero, A H; Bousquet, E

2016-03-18

In this study we show from first principles calculations the possibility to induce multiferroic and magnetoelectric functional properties in the Pnma NaMnF_{3} fluoroperovskite by means of epitaxial strain engineering. Surprisingly, we found a very strong nonlinear polarization-strain coupling that drives an atypical amplification of the ferroelectric polarization for either compression or expansion of the cell. This property is associated with a noncollinear antiferromagnetic ordering, which induces a weak ferromagnetism phase and makes the strained NaMnF_{3} fluoroperovskite multiferroic. The magnetoelectric response was calculated and it was found to be composed of linear and nonlinear components with amplitudes similar to the ones of Cr_{2}O_{3}. These findings show that it is possible to move the fluoride family toward functional applications with unique responses.

A simple white noise analysis of neuronal light responses.

PubMed

Chichilnisky, E J

2001-05-01

A white noise technique is presented for estimating the response properties of spiking visual system neurons. The technique is simple, robust, efficient and well suited to simultaneous recordings from multiple neurons. It provides a complete and easily interpretable model of light responses even for neurons that display a common form of response nonlinearity that precludes classical linear systems analysis. A theoretical justification of the technique is presented that relies only on elementary linear algebra and statistics. Implementation is described with examples. The technique and the underlying model of neural responses are validated using recordings from retinal ganglion cells, and in principle are applicable to other neurons. Advantages and disadvantages of the technique relative to classical approaches are discussed.

First-principles calculations of 17O nuclear magnetic resonance chemical shielding in Pb(Zr(1/2)Ti(1/2))O3 and Pb(Mg(1/3)Nb(2/3))O3: linear dependence on transition-metal/oxygen bond lengths.

PubMed

Pechkis, Daniel L; Walter, Eric J; Krakauer, Henry

2011-09-21

First-principles density functional theory oxygen chemical shift tensors were calculated for A(B,B')O(3) perovskite alloys Pb(Zr(1/2)Ti(1/2))O(3) (PZT) and Pb(Mg(1/3)Nb(2/3))O(3) (PMN). Quantum chemistry methods for embedded clusters and the gauge including projector augmented waves (GIPAW) method [C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)] for periodic boundary conditions were used. Results from both methods are in good agreement for PZT and prototypical perovskites. PMN results were obtained using only GIPAW. Both isotropic δ(iso) and axial δ(ax) chemical shifts were found to vary approximately linearly as a function of the nearest-distance transition-metal/oxygen bond length, r(s). Using these results, we argue against Ti clustering in PZT, as conjectured from recent (17)O NMR magic-angle-spinning measurements. Our findings indicate that (17)O NMR measurements, coupled with first-principles calculations, can be an important probe of local structure in complex perovskite solid solutions.

First-principles calculations of 17O nuclear magnetic resonance chemical shielding in Pb(Zr1/2Ti1/2)O3 and Pb(Mg1/3Nb2/3)O3: Linear dependence on transition-metal/oxygen bond lengths

NASA Astrophysics Data System (ADS)

Pechkis, Daniel L.; Walter, Eric J.; Krakauer, Henry

2011-09-01

First-principles density functional theory oxygen chemical shift tensors were calculated for A(B,B')O3 perovskite alloys Pb(Zr1/2Ti1/2)O3 (PZT) and Pb(Mg1/3Nb2/3)O3 (PMN). Quantum chemistry methods for embedded clusters and the gauge including projector augmented waves (GIPAW) method [C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)], 10.1103/PhysRevB.63.245101 for periodic boundary conditions were used. Results from both methods are in good agreement for PZT and prototypical perovskites. PMN results were obtained using only GIPAW. Both isotropic δiso and axial δax chemical shifts were found to vary approximately linearly as a function of the nearest-distance transition-metal/oxygen bond length, rs. Using these results, we argue against Ti clustering in PZT, as conjectured from recent 17O NMR magic-angle-spinning measurements. Our findings indicate that 17O NMR measurements, coupled with first-principles calculations, can be an important probe of local structure in complex perovskite solid solutions.

Linear and nonlinear optical properties of α-K2Hg3Ge2S8 and α-K2Hg3Sn2S8 compounds

NASA Astrophysics Data System (ADS)

Reshak, A. H.; Azam, Sikander

2014-11-01

The linear and nonlinear optical properties of α-K2Hg3Ge2S8 and α-K2Hg3Sn2S8 compounds are performed using the first-principles calculations. Particularly, we appraised the optical dielectric function and the second-harmonic generation (SHG) response. We have analyzed the linear optical properties, i.e. the real and imaginary part of the dielectric tensor, the reflectivity, refractive index, extension coefficient and energy loss function. The linear optical properties show a considerable anisotropy which is important for SHG as it is defined by the phase-matching condition. The scrutiny of the roles of diverse transitions to the SHG coefficients demonstrates that the virtual electron process is foremost. The features in the spectra of χ322(2)(ω) are successfully interrelated with the character of the linear dielectric function ε(ω) in terms of single-photon and two-photon resonances. In additional, we have calculated the first hyperpolarizability, βijk, for the dominant component at the static limit for the for α-K2Hg3Ge2S8 and α-K2Hg3Sn2S8 compounds. The calculated values of β322(ω) are 2.28 × 10-30 esu for α-K2Hg3Ge2S8 and 3.69 × 10-30 esu for α-K2Hg3Sn2S8.

Effect of electron-vibration interactions on the thermoelectric efficiency of molecular junctions.

PubMed

Hsu, Bailey C; Chiang, Chi-Wei; Chen, Yu-Chang

2012-07-11

From first-principles approaches, we investigate the thermoelectric efficiency of a molecular junction where a benzene molecule is connected directly to the platinum electrodes. We calculate the thermoelectric figure of merit ZT in the presence of electron-vibration interactions with and without local heating under two scenarios: linear response and finite bias regimes. In the linear response regime, ZT saturates around the electrode temperature T(e) = 25 K in the elastic case, while in the inelastic case we observe a non-saturated and a much larger ZT beyond T(e) = 25 K attributed to the tail of the Fermi-Dirac distribution. In the finite bias regime, the inelastic effects reveal the signatures of the molecular vibrations in the low-temperature regime. The normal modes exhibiting structures in the inelastic profile are characterized by large components of atomic vibrations along the current density direction on top of each individual atom. In all cases, the inclusion of local heating leads to a higher wire temperature T(w) and thus magnifies further the influence of the electron-vibration interactions due to the increased number of local phonons.

Coupled structural, thermal, phase-change and electromagnetic analysis for superconductors, volume 2

NASA Technical Reports Server (NTRS)

Felippa, Carlos A.; Farhat, Charbel; Park, K. C.; Militello, Carmelo; Schuler, James J.

1993-01-01

Two families of parametrized mixed variational principles for linear electromagnetodynamics are constructed. The first family is applicable when the current density distribution is known a priori. Its six independent fields are magnetic intensity and flux density, magnetic potential, electric intensity and flux density and electric potential. Through appropriate specialization of parameters the first principle reduces to more conventional principles proposed in the literature. The second family is appropriate when the current density distribution and a conjugate Lagrange multiplier field are adjoined, giving a total of eight independently varied fields. In this case it is shown that a conventional variational principle exists only in the time-independent (static) case. Several static functionals with reduced number of varied fields are presented. The application of one of these principles to construct finite elements with current prediction capabilities is illustrated with a numerical example.

First-principles study of length dependence of conductance in alkanedithiols

NASA Astrophysics Data System (ADS)

Zhou, Y. X.; Jiang, F.; Chen, H.; Note, R.; Mizuseki, H.; Kawazoe, Y.

2008-01-01

Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

Forcing Regression through a Given Point Using Any Familiar Computational Routine.

DTIC Science & Technology

1983-03-01

a linear model , Y =a + OX + e ( Model I) then adopt the principle of least squares; and use sample data to estimate the unknown parameters, a and 8...has an expected value of zero indicates that the "average" response is considered linear . If c varies widely, Model I, though conceptually correct, may...relationship is linear from the maximum observed x to x - a, then Model II should be used. To pro- ceed with the customary evaluation of Model I would be

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

PubMed Central

Zhou, Yu-Ping; Jiang, Jin-Wu

2017-01-01

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene. PMID:28349983

On the formulation of the aerodynamic characteristics in aircraft dynamics

NASA Technical Reports Server (NTRS)

Tobak, M.; Schiff, L. B.

1976-01-01

The theory of functionals is used to reformulate the notions of aerodynamic indicial functions and superposition. Integral forms for the aerodynamic response to arbitrary motions are derived that are free of dependence on a linearity assumption. Simplifications of the integral forms lead to practicable nonlinear generalizations of the linear superpositions and stability derivative formulations. Applied to arbitrary nonplanar motions, the generalization yields a form for the aerodynamic response that can be compounded of the contributions from a limited number of well-defined characteristic motions, in principle reproducible in the wind tunnel. Further generalizations that would enable the consideration of random fluctuations and multivalued aerodynamic responses are indicated.

Maximum principle for a stochastic delayed system involving terminal state constraints.

PubMed

Wen, Jiaqiang; Shi, Yufeng

2017-01-01

We investigate a stochastic optimal control problem where the controlled system is depicted as a stochastic differential delayed equation; however, at the terminal time, the state is constrained in a convex set. We firstly introduce an equivalent backward delayed system depicted as a time-delayed backward stochastic differential equation. Then a stochastic maximum principle is obtained by virtue of Ekeland's variational principle. Finally, applications to a state constrained stochastic delayed linear-quadratic control model and a production-consumption choice problem are studied to illustrate the main obtained result.

Strain-Engineered Multiferroicity in P n m a NaMnF3 Fluoroperovskite

NASA Astrophysics Data System (ADS)

Garcia-Castro, A. C.; Romero, A. H.; Bousquet, E.

2016-03-01

In this study we show from first principles calculations the possibility to induce multiferroic and magnetoelectric functional properties in the P n m a NaMnF3 fluoroperovskite by means of epitaxial strain engineering. Surprisingly, we found a very strong nonlinear polarization-strain coupling that drives an atypical amplification of the ferroelectric polarization for either compression or expansion of the cell. This property is associated with a noncollinear antiferromagnetic ordering, which induces a weak ferromagnetism phase and makes the strained NaMnF3 fluoroperovskite multiferroic. The magnetoelectric response was calculated and it was found to be composed of linear and nonlinear components with amplitudes similar to the ones of Cr2O3. These findings show that it is possible to move the fluoride family toward functional applications with unique responses.

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

Vibrational signatures in the THz spectrum of 1,3-DNB: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Azad, Abul K.; Chellappa, Raja; Higginbotham-Duque, Amanda; Dattelbaum, Dana M.; Zhu, Jian-Xin; Moore, David; Graf, Matthias J.

2016-05-01

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3-DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

Doping-induced spectral shifts in two-dimensional metal oxides

NASA Astrophysics Data System (ADS)

Ylvisaker, E. R.; Pickett, W. E.

2013-03-01

Doping of strongly layered ionic oxides is an established paradigm for creating novel electronic behavior. This is nowhere more apparent than in superconductivity, where doping gives rise to high-temperature superconductivity in cuprates (hole doped) and to surprisingly high Tc in HfNCl (Tc = 25.5 K, electron doped). First-principles calculations of hole doping of the layered delafossite CuAlO2 reveal unexpectedly large doping-induced shifts in spectral density, strongly in opposition to the rigid-band picture that is widely used as an accepted guideline. These spectral shifts, of similar origin as the charge transfer used to produce negative electron affinity surfaces and adjust Schottky barrier heights, drastically alter the character of the Fermi level carriers, leading in this material to an O-Cu-O molecule-based carrier (or polaron, at low doping) rather than a nearly pure-Cu hole as in a rigid-band picture. First-principles linear response electron-phonon coupling (EPC) calculations reveal, as a consequence, net weak EPC and no superconductivity rather than the high Tc obtained previously using rigid-band expectations. These specifically two-dimensional dipole-layer-driven spectral shifts provide new insights into materials design in layered materials for functionalities besides superconductivity.

First-Principles Calculations of Lattice Dynamics in La_2CuO_4

NASA Astrophysics Data System (ADS)

Wang, C.-Z.; Yu, Rici; Krakauer, Henry

1998-03-01

To investigate wavevector-dependent lattice vibrational properties of the high-temperature cuprate superconductor La_2-xSr_xCuO_4, we have performed first principles calculations for tetragonal I4/mmm La_2CuO_4, using the linear response LAPW method(R. Yu and H. Krakauer, Phys. Rev. B 49), 4467 (1994). Phonon frequencies and polarization vectors are obtained throughout the Brillouin zone. Generally good agreement is obtained with experiment, but we underestimate the frequencies of the low lying modes, which involve either motions of the apical oxygen atoms parallel to the CuO2 planes or motions of the plane O atoms along the c-axis. The discrepancy may be due to anharmonic coupling of these modes(R. Cohen, W. Pickett, and H. Krakauer, Phys. Rev. Lett. 62), 831 (1989)^,(D. J. Singh, Solid State Commun. 98), 575 (1996). The X point tilt phonon mode is found to be the most unstable mode, consistent with previous frozen phonon calculations^3 and the observed phase transition to the orthorhombic structure at low temperature. The results will be discussed in comparison with previous calculations^3,4 and experiment.

Concentration Waves in High-Entropy Alloys - a new alloy design approach

NASA Astrophysics Data System (ADS)

Singh, Prashant; Johnson, Duane D.

2015-03-01

Chemical short-range order (SRO) in solid solutions can be interpreted as a ``concentration wave'' - a Fourier decomposition of nascent order - identified experimentally via Warren-Cowley SRO parameters. We present a rigorous thermodynamic theory to predict and uniquely interpret the SRO in N -component alloys. Based on KKR-CPA electronic structure, we implemented this method using thermodynamic linear-response to include all alloying effects, e.g., band-filling, hybridization, Fermi -surface nesting and van Hove instabilities. We apply this first-principles method to high-entropy alloys (HEAs), i.e., solid solutions with N >4 that inhibit small-cell order due to large entropy competing against ordering enthalpy, as their properties are sensitive to SRO. We validated theory with comparison to experiments in A2 Nb-Al-Ti and A1 Cu-Ni-Zn . We then predict and analyze SRO and mechanical trends in Ni-Ti-Zr-Cu-Al and Co-Cr-Fe-Mn-Ni systems - showcasing this new first-principles-based alloy design method. Work was supported by the USDoE, Office of Sci., Basic Energy Sci., Materials Sci. and Eng. Division for `Materials Discovery.' Research was performed at Ames Lab, operated by Iowa State University under Contract #DE-AC02-07CH11358.

Modeling non-linear growth responses to temperature and hydrology in wetland trees

NASA Astrophysics Data System (ADS)

Keim, R.; Allen, S. T.

2016-12-01

Growth responses of wetland trees to flooding and climate variations are difficult to model because they depend on multiple, apparently interacting factors, but are a critical link in hydrological control of wetland carbon budgets. To more generally understand tree growth to hydrological forcing, we modeled non-linear responses of tree ring growth to flooding and climate at sub-annual time steps, using Vaganov-Shashkin response functions. We calibrated the model to six baldcypress tree-ring chronologies from two hydrologically distinct sites in southern Louisiana, and tested several hypotheses of plasticity in wetlands tree responses to interacting environmental variables. The model outperformed traditional multiple linear regression. More importantly, optimized response parameters were generally similar among sites with varying hydrological conditions, suggesting generality to the functions. Model forms that included interacting responses to multiple forcing factors were more effective than were single response functions, indicating the principle of a single limiting factor is not correct in wetlands and both climatic and hydrological variables must be considered in predicting responses to hydrological or climate change.

Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Bhatt, Samir; Jani, A. R.; Ahuja, B. L.

2015-12-01

We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree-Fock (HF), density functional theory (DFT) with revised functional of Perdew-Becke-Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke-Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr-4d, S-3p and Se-4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics.

Improved estimation of parametric images of cerebral glucose metabolic rate from dynamic FDG-PET using volume-wise principle component analysis

NASA Astrophysics Data System (ADS)

Dai, Xiaoqian; Tian, Jie; Chen, Zhe

2010-03-01

Parametric images can represent both spatial distribution and quantification of the biological and physiological parameters of tracer kinetics. The linear least square (LLS) method is a well-estimated linear regression method for generating parametric images by fitting compartment models with good computational efficiency. However, bias exists in LLS-based parameter estimates, owing to the noise present in tissue time activity curves (TTACs) that propagates as correlated error in the LLS linearized equations. To address this problem, a volume-wise principal component analysis (PCA) based method is proposed. In this method, firstly dynamic PET data are properly pre-transformed to standardize noise variance as PCA is a data driven technique and can not itself separate signals from noise. Secondly, the volume-wise PCA is applied on PET data. The signals can be mostly represented by the first few principle components (PC) and the noise is left in the subsequent PCs. Then the noise-reduced data are obtained using the first few PCs by applying 'inverse PCA'. It should also be transformed back according to the pre-transformation method used in the first step to maintain the scale of the original data set. Finally, the obtained new data set is used to generate parametric images using the linear least squares (LLS) estimation method. Compared with other noise-removal method, the proposed method can achieve high statistical reliability in the generated parametric images. The effectiveness of the method is demonstrated both with computer simulation and with clinical dynamic FDG PET study.

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

DOE PAGES

von Lilienfeld, O. Anatole

2013-02-26

A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we give an introduction to an atomistic first principles perspective on CCS. First, CCS is discussed in terms of variational nuclear charges in the context of conceptual density functional and molecular grand-canonical ensemble theory. Thereafter, we revisit the notion of compound pairs, related to each other via “alchemical” interpolations involving fractional nuclear charges in the electronic Hamiltonian. We address Taylor expansions in CCS, property nonlinearity, improved predictions using reference compound pairs, and the ounce-of-gold prizemore » challenge to linearize CCS. Finally, we turn to machine learning of analytical structure property relationships in CCS. Here, these relationships correspond to inferred, rather than derived through variational principle, solutions of the electronic Schrödinger equation.« less

How can we make stable linear monoatomic chains? Gold-cesium binary subnanowires as an example of a charge-transfer-driven approach to alloying.

PubMed

Choi, Young Cheol; Lee, Han Myoung; Kim, Woo Youn; Kwon, S K; Nautiyal, Tashi; Cheng, Da-Yong; Vishwanathan, K; Kim, Kwang S

2007-02-16

On the basis of first-principles calculations of clusters and one dimensional infinitely long subnanowires of the binary systems, we find that alkali-noble metal alloy wires show better linearity and stability than either pure alkali metal or noble metal wires. The enhanced alternating charge buildup on atoms by charge transfer helps the atoms line up straight. The cesium doped gold wires showing significant charge transfer from cesium to gold can be stabilized as linear or circular monoatomic chains.

An extended harmonic balance method based on incremental nonlinear control parameters

NASA Astrophysics Data System (ADS)

Khodaparast, Hamed Haddad; Madinei, Hadi; Friswell, Michael I.; Adhikari, Sondipon; Coggon, Simon; Cooper, Jonathan E.

2017-02-01

A new formulation for calculating the steady-state responses of multiple-degree-of-freedom (MDOF) non-linear dynamic systems due to harmonic excitation is developed. This is aimed at solving multi-dimensional nonlinear systems using linear equations. Nonlinearity is parameterised by a set of 'non-linear control parameters' such that the dynamic system is effectively linear for zero values of these parameters and nonlinearity increases with increasing values of these parameters. Two sets of linear equations which are formed from a first-order truncated Taylor series expansion are developed. The first set of linear equations provides the summation of sensitivities of linear system responses with respect to non-linear control parameters and the second set are recursive equations that use the previous responses to update the sensitivities. The obtained sensitivities of steady-state responses are then used to calculate the steady state responses of non-linear dynamic systems in an iterative process. The application and verification of the method are illustrated using a non-linear Micro-Electro-Mechanical System (MEMS) subject to a base harmonic excitation. The non-linear control parameters in these examples are the DC voltages that are applied to the electrodes of the MEMS devices.

Analysis of superconducting electromagnetic finite elements based on a magnetic vector potential variational principle

NASA Technical Reports Server (NTRS)

Schuler, James J.; Felippa, Carlos A.

1991-01-01

Electromagnetic finite elements are extended based on a variational principle that uses the electromagnetic four potential as primary variable. The variational principle is extended to include the ability to predict a nonlinear current distribution within a conductor. The extension of this theory is first done on a normal conductor and tested on two different problems. In both problems, the geometry remains the same, but the material properties are different. The geometry is that of a 1-D infinite wire. The first problem is merely a linear control case used to validate the new theory. The second problem is made up of linear conductors with varying conductivities. Both problems perform well and predict current densities that are accurate to within a few ten thousandths of a percent of the exact values. The fourth potential is then removed, leaving only the magnetic vector potential, and the variational principle is further extended to predict magnetic potentials, magnetic fields, the number of charge carriers, and the current densities within a superconductor. The new element produces good results for the mean magnetic field, the vector potential, and the number of superconducting charge carriers despite a relatively high system condition number. The element did not perform well in predicting the current density. Numerical problems inherent to this formulation are explored and possible remedies to produce better current predicting finite elements are presented.

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

DOE PAGES

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; ...

2017-08-09

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

Label-Free Aptasensor for Lysozyme Detection Using Electrochemical Impedance Spectroscopy.

PubMed

Ortiz-Aguayo, Dionisia; Del Valle, Manel

2018-01-26

This research develops a label-free aptamer biosensor (aptasensor) based on graphite-epoxy composite electrodes (GECs) for the detection of lysozyme protein using Electrochemical Impedance Spectroscopy (EIS) technique. The chosen immobilization technique was based on covalent bonding using carbodiimide chemistry; for this purpose, carboxylic moieties were first generated on the graphite by electrochemical grafting. The detection was performed using [Fe(CN)₆] 3- /[Fe(CN)₆] 4- as redox probe. After recording the frequency response, values were fitted to its electric model using the principle of equivalent circuits. The aptasensor showed a linear response up to 5 µM for lysozyme and a limit of detection of 1.67 µM. The sensitivity of the established method was 0.090 µM -1 in relative charge transfer resistance values. The interference response by main proteins, such as bovine serum albumin and cytochrome c, has been also characterized. To finally verify the performance of the developed aptasensor, it was applied to wine analysis.

Label-Free Aptasensor for Lysozyme Detection Using Electrochemical Impedance Spectroscopy

PubMed Central

2018-01-01

This research develops a label-free aptamer biosensor (aptasensor) based on graphite-epoxy composite electrodes (GECs) for the detection of lysozyme protein using Electrochemical Impedance Spectroscopy (EIS) technique. The chosen immobilization technique was based on covalent bonding using carbodiimide chemistry; for this purpose, carboxylic moieties were first generated on the graphite by electrochemical grafting. The detection was performed using [Fe(CN)6]3−/[Fe(CN)6]4− as redox probe. After recording the frequency response, values were fitted to its electric model using the principle of equivalent circuits. The aptasensor showed a linear response up to 5 µM for lysozyme and a limit of detection of 1.67 µM. The sensitivity of the established method was 0.090 µM−1 in relative charge transfer resistance values. The interference response by main proteins, such as bovine serum albumin and cytochrome c, has been also characterized. To finally verify the performance of the developed aptasensor, it was applied to wine analysis. PMID:29373502

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

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

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

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.

THERMODYNAMIC PROPERTIES OF MC (M = V, Nb, Ta): FIRST-PRINCIPLES CALCULATIONS

NASA Astrophysics Data System (ADS)

Cao, Yong; Zhu, Jingchuan; Liu, Yong; Long, Zhishen

2013-07-01

Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.

Thermal Conductivity of Liquid Water from Reverse Nonequilibrium Ab Initio Molecular Dynamics

NASA Astrophysics Data System (ADS)

Tsuchida, Eiji

2018-02-01

We report on a theoretical framework for calculating the thermal conductivity of liquid water from first principles with the aid of the linear scaling method. We also discuss the possibility of obtaining equilibrium properties from a nonequilibrium trajectory.

Strain accumulation in bituminous binders under repeated creep-recovery loading predicted from small-amplitude oscillatory shear (SAOS) experiments

NASA Astrophysics Data System (ADS)

Laukkanen, Olli-Ville; Winter, H. Henning

2017-11-01

The creep-recovery (CR) test starts out with a period of shearing at constant stress (creep) and is followed by a period of zero-shear stress where some of the accumulated shear strain gets reversed. Linear viscoelasticity (LVE) allows one to predict the strain response to repeated creep-recovery (RCR) loading from measured small-amplitude oscillatory shear (SAOS) data. Only the relaxation and retardation time spectra of a material need to be known and these can be determined from SAOS data. In an application of the Boltzmann superposition principle (BSP), the strain response to RCR loading can be obtained as a linear superposition of the strain response to many single creep-recovery tests. SAOS and RCR data were collected for several unmodified and modified bituminous binders, and the measured and predicted RCR responses were compared. Generally good agreement was found between the measured and predicted strain accumulation under RCR loading. However, in the case of modified binders, the strain accumulation was slightly overestimated (≤20% relative error) due to the insufficient SAOS information at long relaxation times. Our analysis also demonstrates that the evolution in the strain response under RCR loading, caused by incomplete recovery, can be reasonably well predicted by the presented methodology. It was also shown that the outlined modeling framework can be used, as a first approximation, to estimate the rutting resistance of bituminous binders by predicting the values of the Multiple Stress Creep Recovery (MSCR) test parameters.

First-principles calculation of the effects of tetragonal distortions on the Gilbert damping parameter of Co2MnSi

NASA Astrophysics Data System (ADS)

Pradines, B.; Arras, R.; Calmels, L.

2017-05-01

We present an ab initio study of the influence of the tetragonal distortion, on the static and dynamic (Gilbert damping parameter) magnetic properties of a Co2MnSi crystal. This tetragonal distortion can for instance be due to strain, when Co2MnSi is grown on a substrate with a small lattice mismatch. Using fully relativistic Korringa-Kohn-Rostoker (KKR) calculations, in conjunction with the coherent potential approximation (CPA) to describe atomic disorder and the linear response formalism to compute the Gilbert damping parameter, we show that a tetragonal distortion can substantially change the properties of Co2MnSi, in a way which depends on the kind of atomic disorder.

Information processing in dendrites I. Input pattern generalisation.

PubMed

Gurney, K N

2001-10-01

In this paper and its companion, we address the question as to whether there are any general principles underlying information processing in the dendritic trees of biological neurons. In order to address this question, we make two assumptions. First, the key architectural feature of dendrites responsible for many of their information processing abilities is the existence of independent sub-units performing local non-linear processing. Second, any general functional principles operate at a level of abstraction in which neurons are modelled by Boolean functions. To accommodate these assumptions, we therefore define a Boolean model neuron-the multi-cube unit (MCU)-which instantiates the notion of the discrete functional sub-unit. We then use this model unit to explore two aspects of neural functionality: generalisation (in this paper) and processing complexity (in its companion). Generalisation is dealt with from a geometric viewpoint and is quantified using a new metric-the set of order parameters. These parameters are computed for threshold logic units (TLUs), a class of random Boolean functions, and MCUs. Our interpretation of the order parameters is consistent with our knowledge of generalisation in TLUs and with the lack of generalisation in randomly chosen functions. Crucially, the order parameters for MCUs imply that these functions possess a range of generalisation behaviour. We argue that this supports the general thesis that dendrites facilitate input pattern generalisation despite any local non-linear processing within functionally isolated sub-units.

Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study

NASA Astrophysics Data System (ADS)

Li, Y. F.; Xiao, B.; Sun, L.; Gao, Y. M.; Ma, S. Q.; Yi, D. W.

2017-04-01

The mechanical, electronic and thermal physical properties of A-type R2O3 (R=Y, La) under hydrostatic pressure are studied by first-principles calculations. The calculated band gap is 6.3 eV (5.9 eV) for Y2O3 (La2O3). Under hydrostatic pressure, both phases show anisotropic elasticity in different crystallographic directions. The isothermal bulk modulus of R2O3 decreases monotonically with the increasing of temperature from 300 K to 1500 K. The intrinsic ductile nature of both phases is confirmed by the obtained B/G ratio. The temperature dependence of linear TECs of La2O3 is stronger than that of Y2O3, and the linear TECs in [001] direction show larger values in both phases than those in [010] direction. At room temperature, the average linear TECs for Y2O3 and La2O3 are 8.40×10-6 K-1 and 8.42×10-6 K-1, respectively. Other thermal physical properties such as specific heats (CV, and CP), entropy (S), sound velocity and Debye temperature are also obtained.

Moral reasoning among professional caregivers in nursing homes.

PubMed

Mattiasson, A C; Andersson, L

1995-06-01

This article examines the responses from a sample of Swedish nursing home staff workers to a hypothetical ethical conflict highlighting the issue of restraint. The responses were analyzed in two ways: first, Piaget's theory of moral development was used to differentiate between "autonomous" and "heteronomous" awareness, and second, the responses were analyzed from the perspective of ethical principles, that is, autonomy, beneficence, nonmaleficence, and justice. The findings indicate that autonomous ethical awareness took precedence over heteronomous ethical awareness. The dominant moral values were the principle of beneficence, followed by the principle of autonomy.

First principles study on mixed orthorhombic perovskite CH3NH3 Pb(I1-xBrx) 3

NASA Astrophysics Data System (ADS)

Fang, Zhou; Yi, Zhijun

2017-11-01

Chemically tuned inorganic-organic hybrid halide perovskites based on iodine and bromine halide anions have been studied using first-principles calculations. Firstly, our results show that the volume of CH3NH3 Pb(I1-xBrx) 3 decreases linearly with the concentration of Br ions, and the band gap can be tuned from 1.9 eV to 2.3 eV by substituting I with Br, resulting in the shift of absorption onset from 650 nm (1.9 eV) to 540 nm (2.3 eV). Secondly, our calculations show that the color of crystal can be tuned from wine to yellow by substituting I with Br.

Kinesiology Review 1971.

ERIC Educational Resources Information Center

American Association for Health, Physical Education, and Recreation, Washington, DC.

This report contains articles on research in kinesiology, the study of the principles of mechanics and anatomy in relation to human movement. Research on sequential timing, somatotype methodology, and linear measurement with cinematographical analysis are presented in the first section. Studies of the hip extensor muscles, kinetic energy, and…

First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces

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

Liu, Wei; Xu, Yichun; Li, Xiangyan

2015-05-07

Although there have been some investigations on behaviors of solutes in metals under strain, the underlying mechanism of how strain changes the stability of a solute is still unknown. To gain such knowledge, first-principles calculations are performed on substitution energy of transition metal solutes in fcc Al host under rhombohedral strain (RS). Our results show that under RS, substitution energy decreases linearly with the increase of outermost d radius r{sub d} of the solute due to Pauli repulsion. The screened Coulomb interaction increases or decreases the substitution energy of a solute on condition that its Pauling electronegativity scale ϕ{sub P}more » is less or greater than that of Al under RS. This paper verifies a linear relation of substitution energy change versus r{sub d} and ϕ{sub P} under RS, which might be instructive for composition design of long life alloys serving in high stress condition.« less

WE-H-BRA-01: BEST IN PHYSICS (THERAPY): Nano-Dosimetric Kinetic Model for Variable Relative Biological Effectiveness of Proton and Ion Beams

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

Abolfath, R; Bronk, L; Titt, U.

2016-06-15

Purpose: Recent clonogenic cell survival and γH2AX studies suggest proton relative biological effectiveness (RBE) may be a non-linear function of linear energy transfer (LET) in the distal edge of the Bragg peak and beyond. We sought to develop a multiscale model to account for non-linear response phenomena to aid in the optimization of intensity-modulated proton therapy. Methods: The model is based on first-principle simulations of proton track structures, including secondary ions, and an analytical derivation of the dependence on particle LET of the linear-quadratic (LQ) model parameters α and β. The derived formulas are an extension of the microdosimetric kineticmore » (MK) model that captures dissipative track structures and non-Poissonian distribution of DNA damage at the distal edge of the Bragg peak and beyond. Monte Carlo simulations were performed to confirm the non-linear dose-response characteristics arising from the non-Poisson distribution of initial DNA damage. Results: In contrast to low LET segments of the proton depth dose, from the beam entrance to the Bragg peak, strong deviations from non-dissipative track structures and Poisson distribution in the ionization events in the Bragg peak distal edge govern the non-linear cell response and result in the transformation α=(1+c-1 L) α-x+2(c-0 L+c-2 L^2 )(1+c-1 L) β-x and β=(1+c-1 L)^2 β-x. Here L is the charged particle LET, and c-0,c-1, and c-2 are functions of microscopic parameters and can be served as fitting parameters to the cell-survival data. In the low LET limit c-1, and c-2 are negligible hence the linear model proposed and used by Wilkins-Oelfke for the proton treatment planning system can be retrieved. The present model fits well the recent clonogenic survival data measured recently in our group in MDACC. Conclusion: The present hybrid method provides higher accuracy in calculating the RBE-weighted dose in the target and normal tissues.« less

Evaluation of chiller modeling approaches and their usability for fault detection

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

Sreedharan, Priya

Selecting the model is an important and essential step in model based fault detection and diagnosis (FDD). Several factors must be considered in model evaluation, including accuracy, training data requirements, calibration effort, generality, and computational requirements. All modeling approaches fall somewhere between pure first-principles models, and empirical models. The objective of this study was to evaluate different modeling approaches for their applicability to model based FDD of vapor compression air conditioning units, which are commonly known as chillers. Three different models were studied: two are based on first-principles and the third is empirical in nature. The first-principles models are themore » Gordon and Ng Universal Chiller model (2nd generation), and a modified version of the ASHRAE Primary Toolkit model, which are both based on first principles. The DOE-2 chiller model as implemented in CoolTools{trademark} was selected for the empirical category. The models were compared in terms of their ability to reproduce the observed performance of an older chiller operating in a commercial building, and a newer chiller in a laboratory. The DOE-2 and Gordon-Ng models were calibrated by linear regression, while a direct-search method was used to calibrate the Toolkit model. The ''CoolTools'' package contains a library of calibrated DOE-2 curves for a variety of different chillers, and was used to calibrate the building chiller to the DOE-2 model. All three models displayed similar levels of accuracy. Of the first principles models, the Gordon-Ng model has the advantage of being linear in the parameters, which allows more robust parameter estimation methods to be used and facilitates estimation of the uncertainty in the parameter values. The ASHRAE Toolkit Model may have advantages when refrigerant temperature measurements are also available. The DOE-2 model can be expected to have advantages when very limited data are available to calibrate the model, as long as one of the previously identified models in the CoolTools library matches the performance of the chiller in question.« less

Stationary variational estimates for the effective response and field fluctuations in nonlinear composites

NASA Astrophysics Data System (ADS)

Ponte Castañeda, Pedro

2016-11-01

This paper presents a variational method for estimating the effective constitutive response of composite materials with nonlinear constitutive behavior. The method is based on a stationary variational principle for the macroscopic potential in terms of the corresponding potential of a linear comparison composite (LCC) whose properties are the trial fields in the variational principle. When used in combination with estimates for the LCC that are exact to second order in the heterogeneity contrast, the resulting estimates for the nonlinear composite are also guaranteed to be exact to second-order in the contrast. In addition, the new method allows full optimization with respect to the properties of the LCC, leading to estimates that are fully stationary and exhibit no duality gaps. As a result, the effective response and field statistics of the nonlinear composite can be estimated directly from the appropriately optimized linear comparison composite. By way of illustration, the method is applied to a porous, isotropic, power-law material, and the results are found to compare favorably with earlier bounds and estimates. However, the basic ideas of the method are expected to work for broad classes of composites materials, whose effective response can be given appropriate variational representations, including more general elasto-plastic and soft hyperelastic composites and polycrystals.

Rationalization of Hubbard U in CeOx from first principles: Unveiling the role of local structure in screening

NASA Astrophysics Data System (ADS)

Lu, Deyu; Liu, Ping

2014-03-01

DFT+U method has been widely employed in theoretical studies on various ceria systems to correct the delocalization bias in local and semi-local DFT functionals with moderate computational cost. To rationalize the Hubbard U of Ce 4f, we employed the first principles linear response method to compute Hubbard U for Ce in ceria clusters, bulks, and surfaces. We found that in contrast to the commonly used approach treating U as a constant, the Hubbard U varies in a wide range from 4.1 eV to 6.7 eV, and exhibits a strong correlation with the Ce coordination numbers and Ce-O bond lengths, rather than the Ce 4f valence state. The variation of the Hubbard U can be explained by the changes in the strength of local screening due to O --> Ce intersite transition. Our study represents a systematic, quantitative investigation of the relationship between the Hubbard U and the local atomic arrangement, enabling a DFT+environment-dependent U scheme that can have potential impact on catalysis research of strongly correlated systems. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.

First-principles calculation of the bulk photovoltaic effect in bismuth ferrite.

PubMed

Young, Steve M; Zheng, Fan; Rappe, Andrew M

2012-12-07

We compute the bulk photovoltaic effect (BPVE) in BiFeO(3) using first-principles shift current theory, finding good agreement with experimental results. Furthermore, we reconcile apparently contradictory observations: by examining the contributions of all photovoltaic response tensor components and accounting for the geometry and ferroelectric domain structure of the experimental system, we explain the apparent lack of BPVE response in striped polydomain samples that is at odds with the significant response observed in monodomain samples. We reveal that the domain-wall-driven response in striped polydomain samples is partially mitigated by the BPVE, suggesting that enhanced efficiency could be obtained in materials with cooperative rather than antagonistic interaction between the two mechanisms.

Aerodynamic mathematical modeling - basic concepts

NASA Technical Reports Server (NTRS)

Tobak, M.; Schiff, L. B.

1981-01-01

The mathematical modeling of the aerodynamic response of an aircraft to arbitrary maneuvers is reviewed. Bryan's original formulation, linear aerodynamic indicial functions, and superposition are considered. These concepts are extended into the nonlinear regime. The nonlinear generalization yields a form for the aerodynamic response that can be built up from the responses to a limited number of well defined characteristic motions, reproducible in principle either in wind tunnel experiments or flow field computations. A further generalization leads to a form accommodating the discontinuous and double valued behavior characteristics of hysteresis in the steady state aerodynamic response.

First-principles study of graphene under c-HfO{sub 2}(111) layers: Electronic structures and transport properties

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

Kaneko, Tomoaki, E-mail: kaneko@flex.phys.tohoku.ac.jp; Materials Research Consortium for Energy Efficient Electronic Devices; Ohno, Takahisa, E-mail: OHNO.Takahisa@nims.go.jp

2016-08-22

We investigated the electronic properties, stability, and transport of graphene under c-HfO{sub 2}(111) layers by performing first-principles calculations with special attention to the chemical bonding between graphene and HfO{sub 2} surfaces. When the interface of HfO{sub 2}/graphene is terminated by an O layer, the linear dispersion of graphene is preserved and the degradation of transport is suppressed. For other interface structures, HfO{sub 2} is tightly adsorbed on graphene and the transport is strictly limited. In terms of the stability of the interface structures, an O-terminated interface is preferable, which is achieved under an O-deficient condition.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

Knowledge Building and Mathematics: Shifting the Responsibility for Knowledge Advancement and Engagement

ERIC Educational Resources Information Center

Moss, Joan; Beatty, Ruth

2010-01-01

Three classrooms of Grade 4 students from different schools and diverse backgrounds collaborated in early algebra research to solve a series of linear and quadratic generalizing problems. Results revealed that high- and low-achieving students were able to solve problems of recognized difficulty. We discuss Knowledge Building principles and…

Electromagnetic response of C 12 : A first-principles calculation

DOE PAGES

Lovato, A.; Gandolfi, S.; Carlson, J.; ...

2016-08-15

Here, the longitudinal and transverse electromagnetic response functions ofmore » $$^{12}$$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $$J^\\pi\\,$$=$$\\, 2^+$$, $0^+$ (Hoyle), and $4^+$ states in $$^{12}$$C are accounted for explicitly in evaluating the total inelastic strength.« less

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

PubMed

Boisdenghien, Zino; Fias, Stijn; Van Alsenoy, Christian; De Proft, Frank; Geerlings, Paul

2014-07-28

Most of the work done on the linear response kernel χ(r,r') has focussed on its atom-atom condensed form χAB. Our previous work [Boisdenghien et al., J. Chem. Theory Comput., 2013, 9, 1007] was the first effort to truly focus on the non-condensed form of this function for closed (sub)shell atoms in a systematic fashion. In this work, we extend our method to the open shell case. To simplify the plotting of our results, we average our results to a symmetrical quantity χ(r,r'). This allows us to plot the linear response kernel for all elements up to and including argon and to investigate the periodicity throughout the first three rows in the periodic table and in the different representations of χ(r,r'). Within the context of Spin Polarized Conceptual Density Functional Theory, the first two-dimensional plots of spin polarized linear response functions are presented and commented on for some selected cases on the basis of the atomic ground state electronic configurations. Using the relation between the linear response kernel and the polarizability we compare the values of the polarizability tensor calculated using our method to high-level values.

Displacement Models for THUNDER Actuators having General Loads and Boundary Conditions

NASA Technical Reports Server (NTRS)

Wieman, Robert; Smith, Ralph C.; Kackley, Tyson; Ounaies, Zoubeida; Bernd, Jeff; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

This paper summarizes techniques for quantifying the displacements generated in THUNDER actuators in response to applied voltages for a variety of boundary conditions and exogenous loads. The PDE (partial differential equations) models for the actuators are constructed in two steps. In the first, previously developed theory quantifying thermal and electrostatic strains is employed to model the actuator shapes which result from the manufacturing process and subsequent repoling. Newtonian principles are then employed to develop PDE models which quantify displacements in the actuator due to voltage inputs to the piezoceramic patch. For this analysis, drive levels are assumed to be moderate so that linear piezoelectric relations can be employed. Finite element methods for discretizing the models are developed and the performance of the discretized models are illustrated through comparison with experimental data.

An ab initio study of the effects of vacancies on the static and dynamic magnetic properties of Co2MnSi

NASA Astrophysics Data System (ADS)

Pradines, B.; Arras, R.; Calmels, L.

2017-10-01

The full-Heusler alloy Co2MnSi is a promising highly spin-polarized magnetic metal for spintronic applications. However, significant differences have been reported between the computed properties of the ideal material and the properties of real samples measured in experiments. In this paper, we study the influence of atom vacancies on the electronic structure and on the magnetic properties of Co2MnSi, as these defects could explain the disagreement between the expected and measured behavior of this alloy. The effects of atom vacancies have been calculated from first principles, using the fully relativistic Korringa-Kohn-Rostoker (KKR) method in conjunction with the coherent potential approximation (CPA) and the linear response formalism.

Modulation of the electronic property of phosphorene by wrinkle and vertical electric field

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

Li, Yan; Wei, Zhongming, E-mail: zmwei@semi.ac.cn; Li, Jingbo, E-mail: jbli@semi.ac.cn

2015-09-14

The electronic properties of wrinkled phosphorene and its response to charge injection and external vertical electric field have been studied using first-principles calculations. It is found that small-size wrinkle systems have lower energy than wrinkle-free monolayer, suggesting that free-standing phosphorene spontaneously forms small protrusion on its nanosheet. The ratio of wrinkle height to curvature radius increases with enlarging height, indicating a promotion of field enhancement factor. Furthermore, the injected charges mostly distribute at peak and valley. Direct-to-indirect band-gap transition has been found for zigzag wrinkle with height of 14.81 Å. The band gaps of wrinkled nanosheets decrease almost linearly with increasingmore » field, which is caused by charge separation of valence band maximum and conduction band minimum.« less

Encoding of head acceleration in vestibular neurons. I. Spatiotemporal response properties to linear acceleration

NASA Technical Reports Server (NTRS)

Bush, G. A.; Perachio, A. A.; Angelaki, D. E.

1993-01-01

1. Extracellular recordings were made in and around the medial vestibular nuclei in decerebrated rats. Neurons were functionally identified according to their semicircular canal input on the basis of their responses to angular head rotations around the yaw, pitch, and roll head axes. Those cells responding to angular acceleration were classified as either horizontal semicircular canal-related (HC) or vertical semicircular canal-related (VC) neurons. The HC neurons were further characterized as either type I or type II, depending on the direction of rotation producing excitation. Cells that lacked a response to angular head acceleration, but exhibited sensitivity to a change in head position, were classified as purely otolith organ-related (OTO) neurons. All vestibular neurons were then tested for their response to sinusoidal linear translation in the horizontal head plane. 2. Convergence of macular and canal inputs onto central vestibular nuclei neurons occurred in 73% of the type I HC, 79% of the type II HC, and 86% of the VC neurons. Out of the 223 neurons identified as receiving macular input, 94 neurons were further studied, and their spatiotemporal response properties to sinusoidal stimulation with pure linear acceleration were quantified. Data were obtained from 33 type I HC, 22 type II HC, 22 VC, and 17 OTO neurons. 3. For each neuron the angle of the translational stimulus vector was varied by 15, 30, or 45 degrees increments in the horizontal head plane. In all tested neurons, a direction of maximum sensitivity was identified. An interesting difference among neurons was their response to translation along the direction perpendicular to that that produced the maximum response ("null" direction). For the majority of neurons tested, it was possible to evoke a nonzero response during stimulation along the null direction always had response phases that varied as a function of stimulus direction. 4. These spatiotemporal response properties were quantified in two independent ways. First, the data were evaluated on the basis of the traditional one-dimensional principle governed by the "cosine gain rule" and constant response phase at different stimulus orientations. Second, the response gain and phase values that were empirically determined for each orientation of the applied linear stimulus vector were fitted on the basis of a newly developed formalism that treats neuronal responses as exhibiting two-dimensional spatial sensitivity. Thus two response vectors were determined for each neuron on the basis of its response gain and phase at different stimulus directions in the horizontal head plane.(ABSTRACT TRUNCATED AT 400 WORDS).

First full dynamic range calibration of the JUNGFRAU photon detector

NASA Astrophysics Data System (ADS)

Redford, S.; Andrä, M.; Barten, R.; Bergamaschi, A.; Brückner, M.; Dinapoli, R.; Fröjdh, E.; Greiffenberg, D.; Lopez-Cuenca, C.; Mezza, D.; Mozzanica, A.; Ramilli, M.; Ruat, M.; Ruder, C.; Schmitt, B.; Shi, X.; Thattil, D.; Tinti, G.; Vetter, S.; Zhang, J.

2018-01-01

The JUNGFRAU detector is a charge integrating hybrid silicon pixel detector developed at the Paul Scherrer Institut for photon science applications, in particular for the upcoming free electron laser SwissFEL. With a high dynamic range, analogue readout, low noise and three automatically switching gains, JUNGFRAU promises excellent performance not only at XFELs but also at synchrotrons in areas such as protein crystallography, ptychography, pump-probe and time resolved measurements. To achieve its full potential, the detector must be calibrated on a pixel-by-pixel basis. This contribution presents the current status of the JUNGFRAU calibration project, in which a variety of input charge sources are used to parametrise the energy response of the detector across four orders of magnitude of dynamic range. Building on preliminary studies, the first full calibration procedure of a JUNGFRAU 0.5 Mpixel module is described. The calibration is validated using alternative sources of charge deposition, including laboratory experiments and measurements at ESRF and LCLS. The findings from these measurements are presented. Calibrated modules have already been used in proof-of-principle style protein crystallography experiments at the SLS. A first look at selected results is shown. Aspects such as the conversion of charge to number of photons, treatment of multi-size pixels and the origin of non-linear response are also discussed.

Nonlinear flap-lag axial equations of a rotating beam

NASA Technical Reports Server (NTRS)

Kaza, K. R. V.; Kvaternik, R. G.

1977-01-01

It is possible to identify essentially four approaches by which analysts have established either the linear or nonlinear governing equations of motion for a particular problem related to the dynamics of rotating elastic bodies. The approaches include the effective applied load artifice in combination with a variational principle and the use of Newton's second law, written as D'Alembert's principle, applied to the deformed configuration. A third approach is a variational method in which nonlinear strain-displacement relations and a first-degree displacement field are used. The method introduced by Vigneron (1975) for deriving the linear flap-lag equations of a rotating beam constitutes the fourth approach. The reported investigation shows that all four approaches make use of the geometric nonlinear theory of elasticity. An alternative method for deriving the nonlinear coupled flap-lag-axial equations of motion is also discussed.

Rheological techniques for determining degradation of polylactic acid in bioresorbable medical polymer systems

NASA Astrophysics Data System (ADS)

Choong, Gabriel Y. H.; Parsons, Andrew J.; Grant, David M.; De Focatiis, Davide S. A.

2015-05-01

A method developed in the 1980s for the conversion of linear rheological data to molar mass distribution is revisited in the context of degradable polymers. The method is first applied using linear rheology for a linear polystyrene, for which all conversion parameters are known. A proof of principle is then carried out on four polycarbonate grades. Finally, preliminary results are shown on degradable polylactides. The application of this method to degrading polymer systems, and to systems containing nanofillers, is also discussed. This work forms part of a wider study of bioresorbable nanocomposites using polylactides, novel hydroxyapatite nanoparticles and tailored dispersants for medical applications.

Band-gap tuning and optical response of two-dimensional SixC1 -x : A first-principles real-space study of disordered two-dimensional materials

NASA Astrophysics Data System (ADS)

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; Datta, Sujoy; Johnson, Duane D.; Mookerjee, Abhijit

2017-08-01

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique [Mookerjee, J. Phys. C 6, 1340 (1973), 10.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen-Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016), 10.1103/PhysRevB.93.085204]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene SixC1 -x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

Plasticity mechanisms in HfN at elevated and room temperature.

PubMed

Vinson, Katherine; Yu, Xiao-Xiang; De Leon, Nicholas; Weinberger, Christopher R; Thompson, Gregory B

2016-10-06

HfN specimens deformed via four-point bend tests at room temperature and at 2300 °C (~0.7 T m ) showed increased plasticity response with temperature. Dynamic diffraction via transmission electron microscopy (TEM) revealed ⟨110⟩{111} as the primary slip system in both temperature regimes and ⟨110⟩{110} to be a secondary slip system activated at elevated temperature. Dislocation line lengths changed from a primarily linear to a curved morphology with increasing temperature suggestive of increased dislocation mobility being responsible for the brittle to ductile temperature transition. First principle generalized stacking fault energy calculations revealed an intrinsic stacking fault (ISF) along ⟨112⟩{111}, which is the partial dislocation direction for slip on these close packed planes. Though B1 structures, such as NaCl and HfC predominately slip on ⟨110⟩{110}, the ISF here is believed to facilitate slip on the {111} planes for this B1 HfN phase.

Dynamics of unforced and vertically forced rocking elliptical and semi-elliptical disks

NASA Astrophysics Data System (ADS)

Wang, Xue-She; Mazzoleni, Michael J.; Mann, Brian P.

2018-03-01

This paper presents the results of an investigation on the dynamics of unforced and vertically forced rocking elliptical and semi-elliptical disks. The full equation of motion for both rocking disks is derived from first principles. For unforced behavior, Lamb's method is used to derive the linear natural frequency of both disks, and harmonic balance is used to determine their amplitude-dependent rocking frequencies. A stability analysis then reveals that the equilibria and stability of the two disks are considerably different, as the semi-elliptical disk has a super-critical pitchfork bifurcation that enables it to exhibit bistable rocking behavior. Experimental studies were conducted to verify the trends. For vertically forced behavior, numerical investigations show the disk's responses to forward and reverse frequency sweeps. Three modes of periodicity were observed for the steady state behavior. Experiments were performed to verify the frequency responses and the presence of the three rocking modes. Comparisons between the experiments and numerical investigations show good agreement.

A new silicon detector telescope for measuring the linear energy transfer distribution over the range from 0.2 to 400 keV/micrometer in space.

PubMed

Doke, T; Hayashi, T; Hasebe, N; Kikuchi, J; Kono, S; Murakami, T; Sakaguchi, T; Takahashi, K; Takashima, T

1996-12-01

A new telescope consisting of three two-dimensional position-sensitive silicon detectors which can measure the linear energy transfer (LET) distribution over the range from 0.2 to 400keV/micrometers has been developed as a real-time radiation monitor in manned spacecraft. First, the principle of LET measurement and its design method are described. Second, suitable electronic parameters for the LET measurement are experimentally determined. Finally the telescope performance is investigated by using, relativistic heavy ions. The first in-flight test of this type of telescope on the US Space Shuttle (STS-84) is scheduled for May, 1997.

Embodied linearity of speed control in Drosophila melanogaster.

PubMed

Medici, V; Fry, S N

2012-12-07

Fruitflies regulate flight speed by adjusting their body angle. To understand how low-level posture control serves an overall linear visual speed control strategy, we visually induced free-flight acceleration responses in a wind tunnel and measured the body kinematics using high-speed videography. Subsequently, we reverse engineered the transfer function mapping body pitch angle onto flight speed. A linear model is able to reproduce the behavioural data with good accuracy. Our results show that linearity in speed control is realized already at the level of body posture-mediated speed control and is therefore embodied at the level of the complex aerodynamic mechanisms of body and wings. Together with previous results, this study reveals the existence of a linear hierarchical control strategy, which can provide relevant control principles for biomimetic implementations, such as autonomous flying micro air vehicles.

Embodied linearity of speed control in Drosophila melanogaster

PubMed Central

Medici, V.; Fry, S. N.

2012-01-01

Fruitflies regulate flight speed by adjusting their body angle. To understand how low-level posture control serves an overall linear visual speed control strategy, we visually induced free-flight acceleration responses in a wind tunnel and measured the body kinematics using high-speed videography. Subsequently, we reverse engineered the transfer function mapping body pitch angle onto flight speed. A linear model is able to reproduce the behavioural data with good accuracy. Our results show that linearity in speed control is realized already at the level of body posture-mediated speed control and is therefore embodied at the level of the complex aerodynamic mechanisms of body and wings. Together with previous results, this study reveals the existence of a linear hierarchical control strategy, which can provide relevant control principles for biomimetic implementations, such as autonomous flying micro air vehicles. PMID:22933185

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

Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals

DOE PAGES

Curnan, Matthew T.; Kitchin, John R.

2015-08-12

Prediction of transition metal oxide BO 2 (B = Ti, V, etc.) polymorph energetic properties is critical to tunable material design and identifying thermodynamically accessible structures. Determining procedures capable of synthesizing particular polymorphs minimally requires prior knowledge of their relative energetic favorability. Information concerning TiO 2 polymorph relative energetic favorability has been ascertained from experimental research. In this study, the consistency of first-principles predictions and experimental results involving the relative energetic ordering of stable (rutile), metastable (anatase and brookite), and unstable (columbite) TiO 2 polymorphs is assessed via density functional theory (DFT). Considering the issues involving electron–electron interaction and chargemore » delocalization in TiO 2 calculations, relative energetic ordering predictions are evaluated over trends varying Ti Hubbard U 3d or exact exchange fraction parameter values. Energetic trends formed from varying U 3d predict experimentally consistent energetic ordering over U 3d intervals when using GGA-based functionals, regardless of pseudopotential selection. Given pertinent linear response calculated Hubbard U values, these results enable TiO 2 polymorph energetic ordering prediction. Here, the hybrid functional calculations involving rutile–anatase relative energetics, though demonstrating experimentally consistent energetic ordering over exact exchange fraction ranges, are not accompanied by predicted fractions, for a first-principles methodology capable of calculating exact exchange fractions precisely predicting TiO 2 polymorph energetic ordering is not available.« less

Vibronic coupling simulations for linear and nonlinear optical processes: Theory

NASA Astrophysics Data System (ADS)

Silverstein, Daniel W.; Jensen, Lasse

2012-02-01

A comprehensive vibronic coupling model based on the time-dependent wavepacket approach is derived to simulate linear optical processes, such as one-photon absorbance and resonance Raman scattering, and nonlinear optical processes, such as two-photon absorbance and resonance hyper-Raman scattering. This approach is particularly well suited for combination with first-principles calculations. Expressions for the Franck-Condon terms, and non-Condon effects via the Herzberg-Teller coupling approach in the independent-mode displaced harmonic oscillator model are presented. The significance of each contribution to the different spectral types is discussed briefly.

High resolution, multiple-energy linear sweep detector for x-ray imaging

DOEpatents

Perez-Mendez, Victor; Goodman, Claude A.

1996-01-01

Apparatus for generating plural electrical signals in a single scan in response to incident X-rays received from an object. Each electrical signal represents an image of the object at a different range of energies of the incident X-rays. The apparatus comprises a first X-ray detector, a second X-ray detector stacked upstream of the first X-ray detector, and an X-ray absorber stacked upstream of the first X-ray detector. The X-ray absorber provides an energy-dependent absorption of the incident X-rays before they are incident at the first X-ray detector, but provides no absorption of the incident X-rays before they are incident at the second X-ray detector. The first X-ray detector includes a linear array of first pixels, each of which produces an electrical output in response to the incident X-rays in a first range of energies. The first X-ray detector also includes a circuit that generates a first electrical signal in response to the electrical output of each of the first pixels. The second X-ray detector includes a linear array of second pixels, each of which produces an electrical output in response to the incident X-rays in a second range of energies, broader than the first range of energies. The second X-ray detector also includes a circuit that generates a second electrical signal in response to the electrical output of each of the second pixels.

High resolution, multiple-energy linear sweep detector for x-ray imaging

DOEpatents

Perez-Mendez, V.; Goodman, C.A.

1996-08-20

Apparatus is disclosed for generating plural electrical signals in a single scan in response to incident X-rays received from an object. Each electrical signal represents an image of the object at a different range of energies of the incident X-rays. The apparatus comprises a first X-ray detector, a second X-ray detector stacked upstream of the first X-ray detector, and an X-ray absorber stacked upstream of the first X-ray detector. The X-ray absorber provides an energy-dependent absorption of the incident X-rays before they are incident at the first X-ray detector, but provides no absorption of the incident X-rays before they are incident at the second X-ray detector. The first X-ray detector includes a linear array of first pixels, each of which produces an electrical output in response to the incident X-rays in a first range of energies. The first X-ray detector also includes a circuit that generates a first electrical signal in response to the electrical output of each of the first pixels. The second X-ray detector includes a linear array of second pixels, each of which produces an electrical output in response to the incident X-rays in a second range of energies, broader than the first range of energies. The second X-ray detector also includes a circuit that generates a second electrical signal in response to the electrical output of each of the second pixels. 12 figs.

First Principles Modeling of the Performance of a Hydrogen-Peroxide-Driven Chem-E-Car

ERIC Educational Resources Information Center

Farhadi, Maryam; Azadi, Pooya; Zarinpanjeh, Nima

2009-01-01

In this study, performance of a hydrogen-peroxide-driven car has been simulated using basic conservation laws and a few numbers of auxiliary equations. A numerical method was implemented to solve sets of highly non-linear ordinary differential equations. Transient pressure and the corresponding traveled distance for three different car weights are…

Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality

NASA Astrophysics Data System (ADS)

Williams, R. T.; Grim, Joel Q.; Li, Qi; Ucer, K. B.; Bizarri, G. A.; Kerisit, S.; Gao, Fei; Bhattacharya, P.; Tupitsyn, E.; Rowe, E.; Buliga, V. M.; Burger, A.

2013-09-01

Models of nonproportional response in scintillators have highlighted the importance of parameters such as branching ratios, carrier thermalization times, diffusion, kinetic order of quenching, associated rate constants, and radius of the electron track. For example, the fraction ηeh of excitations that are free carriers versus excitons was shown by Payne and coworkers to have strong correlation with the shape of electron energy response curves from Compton-coincidence studies. Rate constants for nonlinear quenching are implicit in almost all models of nonproportionality, and some assumption about track radius must invariably be made if one is to relate linear energy deposition dE/dx to volume-based excitation density n (eh/cm3) in terms of which the rates are defined. Diffusion, affecting time-dependent track radius and thus density of excitations, has been implicated as an important factor in nonlinear light yield. Several groups have recently highlighted diffusion of hot electrons in addition to thermalized carriers and excitons in scintillators. However, experimental determination of many of these parameters in the insulating crystals used as scintillators has seemed difficult. Subpicosecond laser techniques including interband z scan light yield, fluence-dependent decay time, and transient optical absorption are now yielding experimental values for some of the missing rates and ratios needed for modeling scintillator response. First principles calculations and Monte Carlo simulations can fill in additional parameters still unavailable from experiment. As a result, quantitative modeling of scintillator electron energy response from independently determined material parameters is becoming possible on an increasingly firmer data base. This paper describes recent laser experiments, calculations, and numerical modeling of scintillator response.

Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality

DOE PAGES

Williams, R. T.; Grim, Joel Q.; Li, Qi; ...

2013-09-26

Models of nonproportional response in scintillators have highlighted the importance of parameters such as branching ratios, carrier thermalization times, diffusion, kinetic order of quenching, associated rate constants, and radius of the electron track. For example, the fraction ηeh of excitations that are free carriers versus excitons was shown by Payne and coworkers to have strong correlation with the shape of electron energy response curves from Compton-coincidence studies. Rate constants for nonlinear quenching are implicit in almost all models of nonproportionality, and some assumption about track radius must invariably be made if one is to relate linear energy deposition dE/dx tomore » volume-based excitation density n (eh/cm 3) in terms of which the rates are defined. Diffusion, affecting time-dependent track radius and thus density of excitations, has been implicated as an important factor in nonlinear light yield. Several groups have recently highlighted diffusion of hot electrons in addition to thermalized carriers and excitons in scintillators. However, experimental determination of many of these parameters in the insulating crystals used as scintillators has seemed difficult. Subpicosecond laser techniques including interband z scan light yield, fluence-dependent decay time, and transient optical absorption are now yielding experimental values for some of the missing rates and ratios needed for modeling scintillator response. First principles calculations and Monte Carlo simulations can fill in additional parameters still unavailable from experiment. As a result, quantitative modeling of scintillator electron energy response from independently determined material parameters is becoming possible on an increasingly firmer data base. This study describes recent laser experiments, calculations, and numerical modeling of scintillator response.« less

Ergodicity, Maximum Entropy Production, and Steepest Entropy Ascent in the Proofs of Onsager's Reciprocal Relations

NASA Astrophysics Data System (ADS)

Benfenati, Francesco; Beretta, Gian Paolo

2018-04-01

We show that to prove the Onsager relations using the microscopic time reversibility one necessarily has to make an ergodic hypothesis, or a hypothesis closely linked to that. This is true in all the proofs of the Onsager relations in the literature: from the original proof by Onsager, to more advanced proofs in the context of linear response theory and the theory of Markov processes, to the proof in the context of the kinetic theory of gases. The only three proofs that do not require any kind of ergodic hypothesis are based on additional hypotheses on the macroscopic evolution: Ziegler's maximum entropy production principle (MEPP), the principle of time reversal invariance of the entropy production, or the steepest entropy ascent principle (SEAP).

Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

NASA Astrophysics Data System (ADS)

Uba, S.; Bonda, A.; Uba, L.; Bekenov, L. V.; Antonov, V. N.; Ernst, A.

2016-08-01

In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni60Mn13Ga27 composition were measured by means of the polarization modulation method over the photon energy range 0.8 ≤h ν ≤5.8 eV in magnetic field up to 1.5 T. The optical properties (refractive index n and extinction coefficient k ) were measured directly by spectroscopic ellipsometry using the rotating analyzer method. To complement experiments, extensive first-principles calculations were made with two different first-principles approaches combining the advantages of a multiple scattering Green function method and a spin-polarized fully relativistic linear-muffin-tin-orbital method. The electronic, magnetic, and MO properties of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases in the stoichiometric and off-stoichiometric compositions. The optical and MOKE properties of Ni-Mn-Ga systems are very sensitive to the deviation from the stoichiometry. It was shown that the ab initio calculations reproduce well experimental spectra and allow us to explain the microscopic origin of the Ni2MnGa optical and magneto-optical response in terms of interband transitions. The band-by-band decomposition of the Ni2MnGa MOKE spectra is presented and the interband transitions responsible for the prominent structures in the spectra are identified.

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

Integrated Chemical and Microorganism Monitoring of Air Using Gas Chromatography/Ion Mobility Spectometry: Toward an Expanded-Use Volatile Organic Analyzer (VOA)

NASA Technical Reports Server (NTRS)

Eiceman, G. A.

1999-01-01

The work described in this research program originated with the choice by NASA of an ion mobility spectrometer for air quality monitoring on-board the international spacestation. Though the gas chromatograph-ion mobility spectrometer analyzer known as VOA met or exceeded expectations, limitations in the basic understanding of response and the utilization of foundational principles into usable technology was considered unacceptable. In this research program, a comprehensive model for the origins of mobility spectra was proposed, tested and verified. The principles considered responsible for the appearance of mobility spectra have now been elucidated through this project. This understanding has been applied in automated identification of mobility spectra using neural networks and routine procedures for this now exist. Finally, the limitation on linear range has been shown to be a technical limitation and not a fundamental limitation so that a hardware component was crafted to extend the linear range of a mobility spectrometer by 10X. This project has led to one Ph.D. dissertation and one MS thesis. In addition, over ten public presentations at professional meetings and six journal publications have resulted from this program of research. The findings are so plentiful that total analysis of the findings may require four to six years or more. The findings confirm that the decision to use VOA was sound and that the chemical and physical principles of mobility spectrometry are both understandable and predictable.

Quantum Gauss-Jordan Elimination and Simulation of Accounting Principles on Quantum Computers

NASA Astrophysics Data System (ADS)

Diep, Do Ngoc; Giang, Do Hoang; Van Minh, Nguyen

2017-06-01

The paper is devoted to a version of Quantum Gauss-Jordan Elimination and its applications. In the first part, we construct the Quantum Gauss-Jordan Elimination (QGJE) Algorithm and estimate the complexity of computation of Reduced Row Echelon Form (RREF) of N × N matrices. The main result asserts that QGJE has computation time is of order 2 N/2. The second part is devoted to a new idea of simulation of accounting by quantum computing. We first expose the actual accounting principles in a pure mathematics language. Then, we simulate the accounting principles on quantum computers. We show that, all accounting actions are exhousted by the described basic actions. The main problems of accounting are reduced to some system of linear equations in the economic model of Leontief. In this simulation, we use our constructed Quantum Gauss-Jordan Elimination to solve the problems and the complexity of quantum computing is a square root order faster than the complexity in classical computing.

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

First-Principles Study on the Gilbert Damping Constants of Transition Metal Alloys, Fe--Ni and Fe--Pt Systems

NASA Astrophysics Data System (ADS)

Sakuma, Akimasa

2012-08-01

We adapt the tight-binding linear muffin-tin orbital (TB-LMTO) method to the torque-correlation model for the Gilbert damping constant α and perform the first-principles calculation for disordered transition metal alloys, Fe--Ni and Fe--Pt systems, within the framework of the CPA. Quantitatively, the calculated α values are about one-half of the experimental values, whereas the variations in the Fermi level dependence of α are much larger than these discrepancies. As expected, we confirm in the (Fe--Ni)1-XPtX and FePt systems that Pt atoms certainly enhance α owing to their large spin--orbit coupling. For the disordered alloys, we find that α decreases with increasing chemical degree of order in a wide range.

[Discrimination of Red Tide algae by fluorescence spectra and principle component analysis].

PubMed

Su, Rong-guo; Hu, Xu-peng; Zhang, Chuan-song; Wang, Xiu-lin

2007-07-01

Fluorescence discrimination technology for 11 species of the Red Tide algae at genus level was constructed by principle component analysis and non-negative least squares. Rayleigh and Raman scattering peaks of 3D fluorescence spectra were eliminated by Delaunay triangulation method. According to the results of Fisher linear discrimination, the first principle component score and the second component score of 3D fluorescence spectra were chosen as discriminant feature and the feature base was established. The 11 algae species were tested, and more than 85% samples were accurately determinated, especially for Prorocentrum donghaiense, Skeletonema costatum, Gymnodinium sp., which have frequently brought Red tide in the East China Sea. More than 95% samples were right discriminated. The results showed that the genus discriminant feature of 3D fluorescence spectra of Red Tide algae given by principle component analysis could work well.

Where Does the Ordered Line Come From? Evidence From a Culture of Papua New Guinea.

PubMed

Cooperrider, Kensy; Marghetis, Tyler; Núñez, Rafael

2017-05-01

Number lines, calendars, and measuring sticks all represent order along some dimension (e.g., magnitude) as position on a line. In high-literacy, industrialized societies, this principle of spatial organization- linear order-is a fixture of visual culture and everyday cognition. But what are the principle's origins, and how did it become such a fixture? Three studies investigated intuitions about linear order in the Yupno, members of a culture of Papua New Guinea that lacks conventional representations involving ordered lines, and in U.S. undergraduates. Presented with cards representing differing sizes and numerosities, both groups arranged them using linear order or sometimes spatial grouping, a competing principle. But whereas the U.S. participants produced ordered lines in all tasks, strongly favoring a left-to-right format, the Yupno produced them less consistently, and with variable orientations. Conventional linear representations are thus not necessary to spark the intuition of linear order-which may have other experiential sources-but they nonetheless regiment when and how the principle is used.

Highly Sensitive Temperature Sensors Based on Fiber-Optic PWM and Capacitance Variation Using Thermochromic Sensing Membrane.

PubMed

Khan, Md Rajibur Rahaman; Kang, Shin-Won

2016-07-09

In this paper, we propose a temperature/thermal sensor that contains a Rhodamine-B sensing membrane. We applied two different sensing methods, namely, fiber-optic pulse width modulation (PWM) and an interdigitated capacitor (IDC)-based temperature sensor to measure the temperature from 5 °C to 100 °C. To the best of our knowledge, the fiber-optic PWM-based temperature sensor is reported for the first time in this study. The proposed fiber-optic PWM temperature sensor has good sensing ability; its sensitivity is ~3.733 mV/°C. The designed temperature-sensing system offers stable sensing responses over a wide dynamic range, good reproducibility properties with a relative standard deviation (RSD) of ~0.021, and the capacity for a linear sensing response with a correlation coefficient of R² ≈ 0.992 over a wide sensing range. In our study, we also developed an IDC temperature sensor that is based on the capacitance variation principle as the IDC sensing element is heated. We compared the performance of the proposed temperature-sensing systems with different fiber-optic temperature sensors (which are based on the fiber-optic wavelength shift method, the long grating fiber-optic Sagnac loop, and probe type fiber-optics) in terms of sensitivity, dynamic range, and linearity. We observed that the proposed sensing systems have better sensing performance than the above-mentioned sensing system.

Mode selection in swirling jet experiments: a linear stability analysis

NASA Astrophysics Data System (ADS)

Gallaire, François; Chomaz, Jean-Marc

2003-11-01

The primary goal of the study is to identify the selection mechanism responsible for the appearance of a double-helix structure in the pre-breakdown stage of so-called screened swirling jets for which the circulation vanishes away from the jet. The family of basic flows under consideration combines the azimuthal velocity profiles of Carton & McWilliams (1989) and the axial velocity profiles of Monkewitz (1988). This model satisfactorily represents the nozzle exit velocity distributions measured in the swirling jet experiment of Billant et al. (1998). Temporal and absolute/convective instability properties are directly retrieved from numerical simulations of the linear impulse response for different swirl parameter settings. A large range of negative helical modes, winding with the basic flow, are destabilized as swirl is increased, and their characteristics for large azimuthal wavenumbers are shown to agree with the asymptotic analysis of Leibovich & Stewartson (1983). However, the temporal study fails to yield a clear selection principle. The absolute/convective instability regions are mapped out in the plane of the external axial flow and swirl parameters. The absolutely unstable domain is enhanced by rotation and it remains open for arbitrarily large swirl. The swirling jet with zero external axial flow is found to first become absolutely unstable to a mode of azimuthal wavenumber m {=} {-}2, winding with the jet. It is suggested that this selection mechanism accounts for the experimental observation of a double-helix structure.

First-Principles Study of Defects in GaN, AlN and Their Alloys

DTIC Science & Technology

2010-08-31

Compounds 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT Same as Report (SAR) 18. NUMBER OF PAGES 65 19a. NAME OF RESPONSIBLE... compounds because we would like to systematically study the trend of the elastic constants and sound velocities with respect to the ionicity of material...Singapore International Convention & Exhibition Centre, Singapore [C6] “First Principles Study of Gallium -Frenkel Pairs in Gallium Nitride” at the

On the maximum principle for complete second-order elliptic operators in general domains

NASA Astrophysics Data System (ADS)

Vitolo, Antonio

This paper is concerned with the maximum principle for second-order linear elliptic equations in a wide generality. By means of a geometric condition previously stressed by Berestycki-Nirenberg-Varadhan, Cabré was very able to improve the classical ABP estimate obtaining the maximum principle also in unbounded domains, such as infinite strips and open connected cones with closure different from the whole space. Now we introduce a new geometric condition that extends the result to a more general class of domains including the complements of hypersurfaces, as for instance the cut plane. The methods developed here allow us to deal with complete second-order equations, where the admissible first-order term, forced to be zero in a preceding result with Cafagna, depends on the geometry of the domain.

Gut Microbiota Signatures Predict Host and Microbiota Responses to Dietary Interventions in Obese Individuals

PubMed Central

Korpela, Katri; Flint, Harry J.; Johnstone, Alexandra M.; Lappi, Jenni; Poutanen, Kaisa; Dewulf, Evelyne; Delzenne, Nathalie; de Vos, Willem M.; Salonen, Anne

2014-01-01

Background Interactions between the diet and intestinal microbiota play a role in health and disease, including obesity and related metabolic complications. There is great interest to use dietary means to manipulate the microbiota to promote health. Currently, the impact of dietary change on the microbiota and the host metabolism is poorly predictable and highly individual. We propose that the responsiveness of the gut microbiota may depend on its composition, and associate with metabolic changes in the host. Methodology Our study involved three independent cohorts of obese adults (n = 78) from Belgium, Finland, and Britain, participating in different dietary interventions aiming to improve metabolic health. We used a phylogenetic microarray for comprehensive fecal microbiota analysis at baseline and after the intervention. Blood cholesterol, insulin and inflammation markers were analyzed as indicators of host response. The data were divided into four training set – test set pairs; each intervention acted both as a part of a training set and as an independent test set. We used linear models to predict the responsiveness of the microbiota and the host, and logistic regression to predict responder vs. non-responder status, or increase vs. decrease of the health parameters. Principal Findings Our models, based on the abundance of several, mainly Firmicute species at baseline, predicted the responsiveness of the microbiota (AUC  =  0.77–1; predicted vs. observed correlation  =  0.67–0.88). Many of the predictive taxa showed a non-linear relationship with the responsiveness. The microbiota response associated with the change in serum cholesterol levels with an AUC of 0.96, highlighting the involvement of the intestinal microbiota in metabolic health. Conclusion This proof-of-principle study introduces the first potential microbial biomarkers for dietary responsiveness in obese individuals with impaired metabolic health, and reveals the potential of microbiota signatures for personalized nutrition. PMID:24603757

Graph-based normalization and whitening for non-linear data analysis.

PubMed

Aaron, Catherine

2006-01-01

In this paper we construct a graph-based normalization algorithm for non-linear data analysis. The principle of this algorithm is to get a spherical average neighborhood with unit radius. First we present a class of global dispersion measures used for "global normalization"; we then adapt these measures using a weighted graph to build a local normalization called "graph-based" normalization. Then we give details of the graph-based normalization algorithm and illustrate some results. In the second part we present a graph-based whitening algorithm built by analogy between the "global" and the "local" problem.

The principle of superposition and its application in ground-water hydraulics

USGS Publications Warehouse

Reilly, Thomas E.; Franke, O. Lehn; Bennett, Gordon D.

1987-01-01

The principle of superposition, a powerful mathematical technique for analyzing certain types of complex problems in many areas of science and technology, has important applications in ground-water hydraulics and modeling of ground-water systems. The principle of superposition states that problem solutions can be added together to obtain composite solutions. This principle applies to linear systems governed by linear differential equations. This report introduces the principle of superposition as it applies to ground-water hydrology and provides background information, discussion, illustrative problems with solutions, and problems to be solved by the reader.

The principle of superposition and its application in ground-water hydraulics

USGS Publications Warehouse

Reilly, T.E.; Franke, O.L.; Bennett, G.D.

1984-01-01

The principle of superposition, a powerful methematical technique for analyzing certain types of complex problems in many areas of science and technology, has important application in ground-water hydraulics and modeling of ground-water systems. The principle of superposition states that solutions to individual problems can be added together to obtain solutions to complex problems. This principle applies to linear systems governed by linear differential equations. This report introduces the principle of superposition as it applies to groundwater hydrology and provides background information, discussion, illustrative problems with solutions, and problems to be solved by the reader. (USGS)

Negative thermal expansion in TiF3 from the first-principles prediction

NASA Astrophysics Data System (ADS)

Wang, Lei; Yuan, Peng-Fei; Wang, Fei; Sun, Qiang; Liang, Er-Jun; Jia, Yu; Guo, Zheng-Xiao

2014-08-01

In negative thermal expansion (NTE) materials, rhombohedral TiF3 as a new member is predicted from first-principles calculation. The NTE behavior of rhombohedral TiF3 occurs at low temperatures. In our work, the NTE mechanism is elaborated in accordance with vibrational modes. It is confirmed that the rigid unit mode (RUM) of internal TiF6 octahedra in low-frequency optical range is most responsible for the NTE properties.

How quantitative measures unravel design principles in multi-stage phosphorylation cascades.

PubMed

Frey, Simone; Millat, Thomas; Hohmann, Stefan; Wolkenhauer, Olaf

2008-09-07

We investigate design principles of linear multi-stage phosphorylation cascades by using quantitative measures for signaling time, signal duration and signal amplitude. We compare alternative pathway structures by varying the number of phosphorylations and the length of the cascade. We show that a model for a weakly activated pathway does not reflect the biological context well, unless it is restricted to certain parameter combinations. Focusing therefore on a more general model, we compare alternative structures with respect to a multivariate optimization criterion. We test the hypothesis that the structure of a linear multi-stage phosphorylation cascade is the result of an optimization process aiming for a fast response, defined by the minimum of the product of signaling time and signal duration. It is then shown that certain pathway structures minimize this criterion. Several popular models of MAPK cascades form the basis of our study. These models represent different levels of approximation, which we compare and discuss with respect to the quantitative measures.

Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

NASA Astrophysics Data System (ADS)

Rizwan, M.; Afaq, A.; Aneeza, A.

2018-05-01

In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

Hybrid nodal loop metal: Unconventional magnetoresponse and material realization

NASA Astrophysics Data System (ADS)

Zhang, Xiaoming; Yu, Zhi-Ming; Lu, Yunhao; Sheng, Xian-Lei; Yang, Hui Ying; Yang, Shengyuan A.

2018-03-01

A nodal loop is formed by a band crossing along a one-dimensional closed manifold, with each point on the loop a linear nodal point in the transverse dimensions, and can be classified as type I or type II depending on the band dispersion. Here, we propose a class of nodal loops composed of both type-I and type-II points, which are hence termed as hybrid nodal loops. Based on first-principles calculations, we predict the realization of such loops in the existing electride material Ca2As . For a hybrid loop, the Fermi surface consists of coexisting electron and hole pockets that touch at isolated points for an extended range of Fermi energies, without the need for fine-tuning. This leads to unconventional magnetic responses, including the zero-field magnetic breakdown and the momentum-space Klein tunneling observable in the magnetic quantum oscillations, as well as the peculiar anisotropy in the cyclotron resonance.

Strength and scales of itinerant spin fluctuations in 3 d paramagnetic metals

DOE PAGES

Wysocki, Aleksander L.; Kutepov, Andrey; Antropov, Vladimir P.

2016-10-10

The full spin density fluctuations (SDF) spectra in 3d paramagnetic metals are analyzed from first principles using the linear response technique. Using the calculated complete wave vector and energy dependence of the dynamic spin susceptibility, we obtain the most important, but elusive, characteristic of SDF in solids: on-site spin correlator (SC). We demonstrate that the SDF have a mixed character consisting of interacting collective and single-particle excitations of similar strength spreading continuously over the entire Brillouin zone and a wide energy range up to femtosecond time scales. These excitations cannot be adiabatically separated and their intrinsically multiscale nature should alwaysmore » be taken into account for a proper description of metallic systems. Altogether, in all studied systems, despite the lack of local moment, we found a very large SC resulting in an effective fluctuating moment of the order of several Bohr magnetons.« less

Strength and scales of itinerant spin fluctuations in 3 d paramagnetic metals

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

Wysocki, Aleksander L.; Kutepov, Andrey; Antropov, Vladimir P.

The full spin density fluctuations (SDF) spectra in 3d paramagnetic metals are analyzed from first principles using the linear response technique. Using the calculated complete wave vector and energy dependence of the dynamic spin susceptibility, we obtain the most important, but elusive, characteristic of SDF in solids: on-site spin correlator (SC). We demonstrate that the SDF have a mixed character consisting of interacting collective and single-particle excitations of similar strength spreading continuously over the entire Brillouin zone and a wide energy range up to femtosecond time scales. These excitations cannot be adiabatically separated and their intrinsically multiscale nature should alwaysmore » be taken into account for a proper description of metallic systems. Altogether, in all studied systems, despite the lack of local moment, we found a very large SC resulting in an effective fluctuating moment of the order of several Bohr magnetons.« less

Graphene nanoFlakes with large spin.

PubMed

Wang, Wei L; Meng, Sheng; Kaxiras, Efthimios

2008-01-01

We investigate, using benzenoid graph theory and first-principles calculations, the magnetic properties of arbitrarily shaped finite graphene fragments to which we refer as graphene nanoflakes (GNFs). We demonstrate that the spin of a GNF depends on its shape due to topological frustration of the pi-bonds. For example, a zigzag-edged triangular GNF has a nonzero net spin, resembling an artificial ferrimagnetic atom, with the spin value scaling with its linear size. In general, the principle of topological frustration can be used to introduce large net spin and interesting spin distributions in graphene. These results suggest an avenue to nanoscale spintronics through the sculpting of graphene fragments.

Ab initio calculations of the elastic and thermodynamic properties of gold under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2017-03-01

The paper presents first-principles FP-LMTO calculations on the relative stability of fcc, bcc, hcp and dhcp gold under pressure. They were done in local density approximation (LDA), as well as in generalized gradient approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation. Our thorough adjustment of FP-LMTO internal parameters (linearization and tail energies, the MT-sphere radius) helped us to obtain results that agree well with the available experimental phase relation Dubrovinsky et al (2007 Phys. Rev. Lett. 98 045503) between fcc and hcp structures of gold under pressure. The calculations suggest that gold compressed at room temperature successively undergoes the following structural changes: fcc\\to hcp\\to bcc . The paper also presents the calculated elastic constants of fcc, bcc and hcp Au, the principal Hugoniot and the melting curve. Calculated results were used to construct the PT-diagram which describes the relative stability of the gold structures under study up to 500 GPa.

Ab initio calculations of the elastic and thermodynamic properties of gold under pressure.

PubMed

Smirnov, N A

2017-03-15

The paper presents first-principles FP-LMTO calculations on the relative stability of fcc, bcc, hcp and dhcp gold under pressure. They were done in local density approximation (LDA), as well as in generalized gradient approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation. Our thorough adjustment of FP-LMTO internal parameters (linearization and tail energies, the MT-sphere radius) helped us to obtain results that agree well with the available experimental phase relation Dubrovinsky et al (2007 Phys. Rev. Lett. 98 045503) between fcc and hcp structures of gold under pressure. The calculations suggest that gold compressed at room temperature successively undergoes the following structural changes: [Formula: see text]. The paper also presents the calculated elastic constants of fcc, bcc and hcp Au, the principal Hugoniot and the melting curve. Calculated results were used to construct the PT-diagram which describes the relative stability of the gold structures under study up to 500 GPa.

The role of chemometrics in single and sequential extraction assays: a review. Part II. Cluster analysis, multiple linear regression, mixture resolution, experimental design and other techniques.

PubMed

Giacomino, Agnese; Abollino, Ornella; Malandrino, Mery; Mentasti, Edoardo

2011-03-04

Single and sequential extraction procedures are used for studying element mobility and availability in solid matrices, like soils, sediments, sludge, and airborne particulate matter. In the first part of this review we reported an overview on these procedures and described the applications of chemometric uni- and bivariate techniques and of multivariate pattern recognition techniques based on variable reduction to the experimental results obtained. The second part of the review deals with the use of chemometrics not only for the visualization and interpretation of data, but also for the investigation of the effects of experimental conditions on the response, the optimization of their values and the calculation of element fractionation. We will describe the principles of the multivariate chemometric techniques considered, the aims for which they were applied and the key findings obtained. The following topics will be critically addressed: pattern recognition by cluster analysis (CA), linear discriminant analysis (LDA) and other less common techniques; modelling by multiple linear regression (MLR); investigation of spatial distribution of variables by geostatistics; calculation of fractionation patterns by a mixture resolution method (Chemometric Identification of Substrates and Element Distributions, CISED); optimization and characterization of extraction procedures by experimental design; other multivariate techniques less commonly applied. Copyright © 2010 Elsevier B.V. All rights reserved.

Non-linear optical probing of strain-enabled ferroelectricity in CaTiO3 thin films

NASA Astrophysics Data System (ADS)

Vlahos, Eftihia; Brooks, Charles; Ecklund, Carl Johan; Biegalski, Mike; Rabe, Karin; Schlom, Darrell; Gopalan, Venkatraman

2010-03-01

First principles calculations predict CaTiO3, under tensile strain, to become ferroelectric with a spontaneous polarization of up to 0.5 C/m^2. Comparative second harmonic generation (SHG) studies of a series of strained CaTiO3 thin films were undertaken in order to determine their transition temperature and point group symmetry. The epitaxial strain ranged from -1.7% to 3.3%. Symmetry analysis of the SHG polar plots confirms that for the samples under tensile strain, the polarization is along the <110>p directions and the point group of the ferroelectric phase is mm2. SHG ``hysteresis'' loops were also obtained; these show clear switching. The experimental results are in excellent agreement with the first principles calculations predictions, and low temperature dielectric measurements that were performed on the same samples.

First-principle study of effect of variation of `x' on the band alignment in CZTS1-xSex

NASA Astrophysics Data System (ADS)

Ghemud, Vipul; Kshirsagar, Anjali

2018-04-01

The present work concentrates on the electronic structure study of CZTS1-xSex alloy with x ranging from 0 to 1. For the alloy study, we have carried out first-principles calculations employing generalized gradient approximation for structural optimization and further hybrid functional approach to compare the optical band gap with that obtained from the experiments. A systematic increase in the lattice parameters with lowering of band gap from 1.52eV to 1.04eV is seen with increasing Se concentration from 0 to 100%, however the lowering of valence band edge and conduction band edge is not linear with the concentration variation. Our results indicate that the lowering of band gap is a result increased Cu:d and Se:p hybridization with increasing `x'.

First-principles study on electron transport properties of carbon-silicon mixed chains

NASA Astrophysics Data System (ADS)

Hu, Wei; Zhou, Qinghua; Liang, Yan; Liu, Wenhua; Wang, Tao; Wan, Haiqing

2018-03-01

In this paper, the transport properties of carbon-silicon mixed chains are studied by using the first-principles. We studied five atomic chain models. In these studies, we found that the equilibrium conductances of atomic chains appear to oscillate, the maximum conductance and the minimum conductance are more than twice the difference. Their I-V curves are linear and show the behavior of metal resistance, M5 system and M2 system current ratio is the largest in 0.9 V, which is 3.3, showing a good molecular switch behavior. In the case of bias, while the bias voltage increases, the transmission peaks move from the Fermi level. The resonance transmission peak height is reduced near the Fermi level. In the higher energy range, a large resonance transmission peak reappears, there is still no energy cut-off range.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Probabilistic analysis and fatigue damage assessment of offshore mooring system due to non-Gaussian bimodal tension processes

NASA Astrophysics Data System (ADS)

Chang, Anteng; Li, Huajun; Wang, Shuqing; Du, Junfeng

2017-08-01

Both wave-frequency (WF) and low-frequency (LF) components of mooring tension are in principle non-Gaussian due to nonlinearities in the dynamic system. This paper conducts a comprehensive investigation of applicable probability density functions (PDFs) of mooring tension amplitudes used to assess mooring-line fatigue damage via the spectral method. Short-term statistical characteristics of mooring-line tension responses are firstly investigated, in which the discrepancy arising from Gaussian approximation is revealed by comparing kurtosis and skewness coefficients. Several distribution functions based on present analytical spectral methods are selected to express the statistical distribution of the mooring-line tension amplitudes. Results indicate that the Gamma-type distribution and a linear combination of Dirlik and Tovo-Benasciutti formulas are suitable for separate WF and LF mooring tension components. A novel parametric method based on nonlinear transformations and stochastic optimization is then proposed to increase the effectiveness of mooring-line fatigue assessment due to non-Gaussian bimodal tension responses. Using time domain simulation as a benchmark, its accuracy is further validated using a numerical case study of a moored semi-submersible platform.

Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

NASA Astrophysics Data System (ADS)

Li, Xiaoqing; Schönecker, Stephan; Li, Wei; Varga, Lajos K.; Irving, Douglas L.; Vitos, Levente

2018-03-01

Ab initio density-functional calculations are used to investigate the response of four face-centered-cubic (fcc) high-entropy alloys (HEAs) to tensile and shear loading. The ideal tensile and shear strengths (ITS and ISS) of the HEAs are studied by employing first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. We benchmark the computational accuracy against literature data by studying the ITS under uniaxial [110] tensile loading and the ISS for the [11 2 ¯] (111 ) shear deformation of pure fcc Ni and Al. For the HEAs, we uncover the alloying effect on the ITS and ISS. Under shear loading, relaxation reduces the ISS by ˜50 % for all considered HEAs. We demonstrate that the dimensionless tensile and shear strengths are significantly overestimated by adopting two widely used empirical models in comparison with our ab initio calculations. In addition, our predicted relationship between the dimensionless shear strength and shear instability are in line with the modified Frenkel model. Using the computed ISS, we derive the half-width of the dislocation core for the present HEAs. Employing the ratio of ITS to ISS, we discuss the intrinsic ductility of HEAs and compare it with a common empirical criterion. We observe a strong linear correlation between the shear instability and the ratio of ITS to ISS, whereas a weak positive correlation is found in the case of the empirical criterion.

Physical concepts in the development of constitutive equations

NASA Technical Reports Server (NTRS)

Cassenti, B. N.

1985-01-01

Proposed viscoplastic material models include in their formulation observed material response but do not generally incorporate principles from thermodynamics, statistical mechanics, and quantum mechanics. Numerous hypotheses were made for material response based on first principles. Many of these hypotheses were tested experimentally. The proposed viscoplastic theories and the experimental basis of these hypotheses must be checked against the hypotheses. The physics of thermodynamics, statistical mechanics and quantum mechanics, and the effects of defects, are reviewed for their application to the development of constitutive laws.

Unified quantum no-go theorems and transforming of quantum pure states in a restricted set

NASA Astrophysics Data System (ADS)

Luo, Ming-Xing; Li, Hui-Ran; Lai, Hong; Wang, Xiaojun

2017-12-01

The linear superposition principle in quantum mechanics is essential for several no-go theorems such as the no-cloning theorem, the no-deleting theorem and the no-superposing theorem. In this paper, we investigate general quantum transformations forbidden or permitted by the superposition principle for various goals. First, we prove a no-encoding theorem that forbids linearly superposing of an unknown pure state and a fixed pure state in Hilbert space of a finite dimension. The new theorem is further extended for multiple copies of an unknown state as input states. These generalized results of the no-encoding theorem include the no-cloning theorem, the no-deleting theorem and the no-superposing theorem as special cases. Second, we provide a unified scheme for presenting perfect and imperfect quantum tasks (cloning and deleting) in a one-shot manner. This scheme may lead to fruitful results that are completely characterized with the linear independence of the representative vectors of input pure states. The upper bounds of the efficiency are also proved. Third, we generalize a recent superposing scheme of unknown states with a fixed overlap into new schemes when multiple copies of an unknown state are as input states.

Polarons and Mobile Impurities Near a Quantum Phase Transition

NASA Astrophysics Data System (ADS)

Shadkhoo, Shahriar

This dissertation aims at improving the current understanding of the physics of mobile impurities in highly correlated liquid-like phases of matter. Impurity problems pose challenging and intricate questions in different realms of many-body physics. For instance, the problem of ''solvation'' of charged solutes in polar solvents, has been the subject of longstanding debates among chemical physicists. The significant role of quantum fluctuations of the solvent, as well as the break down of linear response theory, render the ordinary treatments intractable. Inspired by this complicated problem, we first attempt to understand the role of non-specific quantum fluctuations in the solvation process. To this end, we calculate the dynamic structure factor of a model polar liquid, using the classical Molecular Dynamics (MD) simulations. We verify the failure of linear response approximation in the vicinity of a hydrated electron, by comparing the outcomes of MD simulations with the predictions of linear response theory. This nonlinear behavior is associated with the pronounced peaks of the structure factor, which reflect the strong fluctuations of the local modes. A cavity picture is constructed based on heuristic arguments, which suggests that the electron, along with the surrounding polarization cloud, behave like a frozen sphere, for which the linear response theory is broken inside and valid outside. The inverse radius of the spherical region serves as a UV momentum cutoff for the linear response approximation to be applicable. The problem of mobile impurities in polar liquids can be also addressed in the framework of the ''polaron'' problem. Polaron is a quasiparticle that typically acquires an extended state at weak couplings, and crossovers to a self-trapped state at strong couplings. Using the analytical fits to the numerically obtained charge-charge structure factor, a phenomenological approach is proposed within the Leggett's influence functional formalism, which derives the effective Euclidean action from the classical equation of motion. We calculate the effective mass of the polaron in the model polar liquid at zero and finite temperatures. The self-trapping transition of this polaron turns out to be discontinuous in certain regions of the phase diagram. In order to systematically investigate the role of quantum fluctuations on the polaron properties, we adopt a quantum field theory which supports nearly-critical local modes: the quantum Landau-Brazovskii (QLB) model, which exhibits fluctuation-induced first order transition (weak crystallization). In the vicinity of the phase transition, the quantum fluctuations are strongly correlated; one can in principle tune the strength of these fluctuations, by adjusting the parameters close to or away from the transition point. Furthermore, sufficiently close to the transition, the theory accommodates "soliton'' solutions, signaling the nonlinear response of the system. Therefore, the model seems to be a promising candidate for studying the effects of strong quantum fluctuations and also failure of linear response theory, in the polaron problem. We observe that at zero temperature, and away from the Brazovskii transition where the linear response approximation is valid, the localization transition of the polaron is discontinuous. Upon enhancing fluctuations---of either thermal or quantum nature---the gap of the effective mass closes at distinct second-order critical points. Sufficiently close to the Brazovskii transition where the nonlinear contributions of the field are significantly large, a new state appears in addition to extended and self-trapped polarons: an impurity-induced soliton. We interpret this as the break-down of linear response, reminiscent of what we observe in a polar liquid. Quantum LB model has been proposed to be realizable in ultracold Bose gases in cavities. We thus discuss the experimental feasibility, and propose a setup which is believed to exhibit the aforementioned polaronic and solitonic states. We eventually generalize the polaron formalism to the case of impurities that couple quadratically to a nearly-critical field; hence called the ''quadratic polaron''. The Hertz-Millis field theory and its generalization to the case of magnetic transition in helimagnets, is taken as a toy model. The phase diagram of the bare model contains both second-order and fluctuation-induced first-order quantum phase transitions. We propose a semi-classical scenario in which the impurity and the field couple quadratically. The polaron properties in the vicinity of these transitions are calculated in different dimensions. We observe that the quadratic coupling in three dimensions, even in the absence of the critical modes with finite wavelength, leads to a jump-like localization of the polaron. In lower dimensions, the transition behavior remains qualitatively similar to those in the case of linear coupling, namely the critical modes must have a finite wavelength to localize the particle.

LSMS

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

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Relations among several nuclear and electronic density functional reactivity indexes

NASA Astrophysics Data System (ADS)

Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

2003-11-01

An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

Optical asymmetric cryptography based on elliptical polarized light linear truncation and a numerical reconstruction technique.

PubMed

Lin, Chao; Shen, Xueju; Wang, Zhisong; Zhao, Cheng

2014-06-20

We demonstrate a novel optical asymmetric cryptosystem based on the principle of elliptical polarized light linear truncation and a numerical reconstruction technique. The device of an array of linear polarizers is introduced to achieve linear truncation on the spatially resolved elliptical polarization distribution during image encryption. This encoding process can be characterized as confusion-based optical cryptography that involves no Fourier lens and diffusion operation. Based on the Jones matrix formalism, the intensity transmittance for this truncation is deduced to perform elliptical polarized light reconstruction based on two intensity measurements. Use of a quick response code makes the proposed cryptosystem practical, with versatile key sensitivity and fault tolerance. Both simulation and preliminary experimental results that support theoretical analysis are presented. An analysis of the resistance of the proposed method on a known public key attack is also provided.

First-Principles calculations of Piezoelectricity and Polarization Rotation in Pb(Zr_0.5Ti_0.5)O_3

NASA Astrophysics Data System (ADS)

Wu, Zhigang; Krakauer, Henry

2002-03-01

Recent experimental and theoretical work [1-3] indicates that polarization rotation via a monoclinic phase at the morphotropic phase boundary in PZT [1-3] is responsible for its large piezoelectric response. We investigate this using the first-principles LAPW+LO method within the local density functional approximation. Calculated internal coordinates of monoclinic PZT(50/50) are in good agreement with PZT(52/48) experimental data [4]. Bulk spontaneous polarization and piezoelectric stress tensor elements of chemically ordered PbZr_1/2Ti_1/2O3 (PZT 50/50) are determined from relaxed ground-state Berry's phase calculations while constraining the symmetry to monoclinic Cm. Large piezoelectric response is found as the polarization rotates within the Cm mirror plane. These first-principles results show that polarization rotation can explain the large measured piezoelectric constants in ceramic PZT. * Supported by ONR. [1] H. Fu and Cohen, Nature 403, 281 (2000). [2] B. Noheda, D.E. Cox, G. Shirane, S-E. Park, L.E. Cross and Z. Zhong Phys. Rev. Lett. 86, 3891 (2001). [3] L. Bellaiche, A. Garcia and D. Vanderbilt, Phys. Rev. Lett. 84, 5427 (2000). [4] B. Noheda, J.A. Gonzalo, L.E. Cross, R. Guo, S.-E. Park, D.E. Cox and G. Shirane, Phys. Rev. B 61, 8687 (2000).

Optimal Control for Stochastic Delay Evolution Equations

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

Meng, Qingxin, E-mail: mqx@hutc.zj.cn; Shen, Yang, E-mail: skyshen87@gmail.com

2016-08-15

In this paper, we investigate a class of infinite-dimensional optimal control problems, where the state equation is given by a stochastic delay evolution equation with random coefficients, and the corresponding adjoint equation is given by an anticipated backward stochastic evolution equation. We first prove the continuous dependence theorems for stochastic delay evolution equations and anticipated backward stochastic evolution equations, and show the existence and uniqueness of solutions to anticipated backward stochastic evolution equations. Then we establish necessary and sufficient conditions for optimality of the control problem in the form of Pontryagin’s maximum principles. To illustrate the theoretical results, we applymore » stochastic maximum principles to study two examples, an infinite-dimensional linear-quadratic control problem with delay and an optimal control of a Dirichlet problem for a stochastic partial differential equation with delay. Further applications of the two examples to a Cauchy problem for a controlled linear stochastic partial differential equation and an optimal harvesting problem are also considered.« less

The Too-Much-Precision Effect.

PubMed

Loschelder, David D; Friese, Malte; Schaerer, Michael; Galinsky, Adam D

2016-12-01

Past research has suggested a fundamental principle of price precision: The more precise an opening price, the more it anchors counteroffers. The present research challenges this principle by demonstrating a too-much-precision effect. Five experiments (involving 1,320 experts and amateurs in real-estate, jewelry, car, and human-resources negotiations) showed that increasing the precision of an opening offer had positive linear effects for amateurs but inverted-U-shaped effects for experts. Anchor precision backfired because experts saw too much precision as reflecting a lack of competence. This negative effect held unless first movers gave rationales that boosted experts' perception of their competence. Statistical mediation and experimental moderation established the critical role of competence attributions. This research disentangles competing theoretical accounts (attribution of competence vs. scale granularity) and qualifies two putative truisms: that anchors affect experts and amateurs equally, and that more precise prices are linearly more potent anchors. The results refine current theoretical understanding of anchoring and have significant implications for everyday life.

Theory of electromagnetic insertion devices and the corresponding synchrotron radiation

NASA Astrophysics Data System (ADS)

Shumail, Muhammad; Tantawi, Sami G.

2016-07-01

Permanent magnet insertion devices (IDs), which are the main radiation generating devices in synchrotron light sources and free-electron lasers, use a time-invariant but space-periodic magnetic field to wiggle relativistic electrons for short-wavelength radiation generation. Recently, a high power microwave based undulator has also been successfully demonstrated at SLAC which promises the advantage of dynamic tunability of radiation spectrum and polarization. Such IDs employ transverse elecromagnetic fields which are periodic in both space and time to undulate the electrons. In this paper we develop a detailed theory of the principle of electromagnetic IDs from first principles for both linear and circular polarization modes. The electromagnetic equivalent definitions of undulator period (λu) and undulator deflection parameter (K ) are derived. In the inertial frame where the average momentum of the electron is zero, we obtain the figure-8-like trajectory for the linear polarization mode and the circular trajectory for the circular polarization mode. The corresponding radiation spectra and the intensity of harmonics is also calculated.

A Variational Principle for Reconstruction of Elastic Deformations in Shear Deformable Plates and Shells

NASA Technical Reports Server (NTRS)

Tessler, Alexander; Spangler, Jan L.

2003-01-01

A variational principle is formulated for the inverse problem of full-field reconstruction of three-dimensional plate/shell deformations from experimentally measured surface strains. The formulation is based upon the minimization of a least squares functional that uses the complete set of strain measures consistent with linear, first-order shear-deformation theory. The formulation, which accommodates for transverse shear deformation, is applicable for the analysis of thin and moderately thick plate and shell structures. The main benefit of the variational principle is that it is well suited for C(sup 0)-continuous displacement finite element discretizations, thus enabling the development of robust algorithms for application to complex civil and aeronautical structures. The methodology is especially aimed at the next generation of aerospace vehicles for use in real-time structural health monitoring systems.

Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials

NASA Astrophysics Data System (ADS)

Choi, Jin-Ho; Cui, Ping; Lan, Haiping; Zhang, Zhenyu

2015-08-01

The exciton is one of the most crucial physical entities in the performance of optoelectronic and photonic devices, and widely varying exciton binding energies have been reported in different classes of materials. Using first-principles calculations within the G W -Bethe-Salpeter equation approach, here we investigate the excitonic properties of two recently discovered layered materials: phosphorene and graphene fluoride. We first confirm large exciton binding energies of, respectively, 0.85 and 2.03 eV in these systems. Next, by comparing these systems with several other representative two-dimensional materials, we discover a striking linear relationship between the exciton binding energy and the band gap and interpret the existence of the linear scaling law within a simple hydrogenic picture. The broad applicability of this novel scaling law is further demonstrated by using strained graphene fluoride. These findings are expected to stimulate related studies in higher and lower dimensions, potentially resulting in a deeper understanding of excitonic effects in materials of all dimensionalities.

Optimal Model-Based Fault Estimation and Correction for Particle Accelerators and Industrial Plants Using Combined Support Vector Machines and First Principles Models

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

Sayyar-Rodsari, Bijan; Schweiger, Carl; /SLAC /Pavilion Technologies, Inc., Austin, TX

2010-08-25

Timely estimation of deviations from optimal performance in complex systems and the ability to identify corrective measures in response to the estimated parameter deviations has been the subject of extensive research over the past four decades. The implications in terms of lost revenue from costly industrial processes, operation of large-scale public works projects and the volume of the published literature on this topic clearly indicates the significance of the problem. Applications range from manufacturing industries (integrated circuits, automotive, etc.), to large-scale chemical plants, pharmaceutical production, power distribution grids, and avionics. In this project we investigated a new framework for buildingmore » parsimonious models that are suited for diagnosis and fault estimation of complex technical systems. We used Support Vector Machines (SVMs) to model potentially time-varying parameters of a First-Principles (FP) description of the process. The combined SVM & FP model was built (i.e. model parameters were trained) using constrained optimization techniques. We used the trained models to estimate faults affecting simulated beam lifetime. In the case where a large number of process inputs are required for model-based fault estimation, the proposed framework performs an optimal nonlinear principal component analysis of the large-scale input space, and creates a lower dimension feature space in which fault estimation results can be effectively presented to the operation personnel. To fulfill the main technical objectives of the Phase I research, our Phase I efforts have focused on: (1) SVM Training in a Combined Model Structure - We developed the software for the constrained training of the SVMs in a combined model structure, and successfully modeled the parameters of a first-principles model for beam lifetime with support vectors. (2) Higher-order Fidelity of the Combined Model - We used constrained training to ensure that the output of the SVM (i.e. the parameters of the beam lifetime model) are physically meaningful. (3) Numerical Efficiency of the Training - We investigated the numerical efficiency of the SVM training. More specifically, for the primal formulation of the training, we have developed a problem formulation that avoids the linear increase in the number of the constraints as a function of the number of data points. (4) Flexibility of Software Architecture - The software framework for the training of the support vector machines was designed to enable experimentation with different solvers. We experimented with two commonly used nonlinear solvers for our simulations. The primary application of interest for this project has been the sustained optimal operation of particle accelerators at the Stanford Linear Accelerator Center (SLAC). Particle storage rings are used for a variety of applications ranging from 'colliding beam' systems for high-energy physics research to highly collimated x-ray generators for synchrotron radiation science. Linear accelerators are also used for collider research such as International Linear Collider (ILC), as well as for free electron lasers, such as the Linear Coherent Light Source (LCLS) at SLAC. One common theme in the operation of storage rings and linear accelerators is the need to precisely control the particle beams over long periods of time with minimum beam loss and stable, yet challenging, beam parameters. We strongly believe that beyond applications in particle accelerators, the high fidelity and cost benefits of a combined model-based fault estimation/correction system will attract customers from a wide variety of commercial and scientific industries. Even though the acquisition of Pavilion Technologies, Inc. by Rockwell Automation Inc. in 2007 has altered the small business status of the Pavilion and it no longer qualifies for a Phase II funding, our findings in the course of the Phase I research have convinced us that further research will render a workable model-based fault estimation and correction for particle accelerators and industrial plants feasible.« less

Linear ordinary differential equations with constant coefficients. Revisiting the impulsive response method using factorization

NASA Astrophysics Data System (ADS)

Camporesi, Roberto

2011-06-01

We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as well as of the other more advanced approaches: Laplace transform, linear systems, the general theory of linear equations with variable coefficients and the variation of constants method. The approach presented here can be used in a first course on differential equations for science and engineering majors.

Principle research on a single mass piezoelectric six-degrees-of-freedom accelerometer.

PubMed

Liu, Jun; Li, Min; Qin, Lan; Liu, Jingcheng

2013-08-16

A signal mass piezoelectric six-degrees-of-freedom (six-DOF) accelerometer is put forward in response to the need for health monitoring of the dynamic vibration characteristics of high grade digitally controlled machine tools. The operating principle of the piezoelectric six-degrees-of-freedom accelerometer is analyzed, and its structure model is constructed. The numerical simulation model (finite element model) of the six axis accelerometer is established. Piezoelectric quartz is chosen for the acceleration sensing element and conversion element, and its static sensitivity, static coupling interference and dynamic natural frequency, dynamic cross coupling are analyzed by ANSYS software. Research results show that the piezoelectric six-DOF accelerometer has advantages of simple and rational structure, correct sensing principle and mathematic model, good linearity, high rigidity, and theoretical natural frequency is more than 25 kHz, no nonlinear cross coupling and no complex decoupling work.

Principle Research on a Single Mass Piezoelectric Six-Degrees-of-Freedom Accelerometer

PubMed Central

Liu, Jun; Li, Min; Qin, Lan; Liu, Jingcheng

2013-01-01

A signal mass piezoelectric six-degrees-of-freedom (six-DOF) accelerometer is put forward in response to the need for health monitoring of the dynamic vibration characteristics of high grade digitally controlled machine tools. The operating principle of the piezoelectric six-degrees-of-freedom accelerometer is analyzed, and its structure model is constructed. The numerical simulation model (finite element model) of the six axis accelerometer is established. Piezoelectric quartz is chosen for the acceleration sensing element and conversion element, and its static sensitivity, static coupling interference and dynamic natural frequency, dynamic cross coupling are analyzed by ANSYS software. Research results show that the piezoelectric six-DOF accelerometer has advantages of simple and rational structure, correct sensing principle and mathematic model, good linearity, high rigidity, and theoretical natural frequency is more than 25 kHz, no nonlinear cross coupling and no complex decoupling work. PMID:23959243

Comparison between Two Linear Supervised Learning Machines' Methods with Principle Component Based Methods for the Spectrofluorimetric Determination of Agomelatine and Its Degradants.

PubMed

Elkhoudary, Mahmoud M; Naguib, Ibrahim A; Abdel Salam, Randa A; Hadad, Ghada M

2017-05-01

Four accurate, sensitive and reliable stability indicating chemometric methods were developed for the quantitative determination of Agomelatine (AGM) whether in pure form or in pharmaceutical formulations. Two supervised learning machines' methods; linear artificial neural networks (PC-linANN) preceded by principle component analysis and linear support vector regression (linSVR), were compared with two principle component based methods; principle component regression (PCR) as well as partial least squares (PLS) for the spectrofluorimetric determination of AGM and its degradants. The results showed the benefits behind using linear learning machines' methods and the inherent merits of their algorithms in handling overlapped noisy spectral data especially during the challenging determination of AGM alkaline and acidic degradants (DG1 and DG2). Relative mean squared error of prediction (RMSEP) for the proposed models in the determination of AGM were 1.68, 1.72, 0.68 and 0.22 for PCR, PLS, SVR and PC-linANN; respectively. The results showed the superiority of supervised learning machines' methods over principle component based methods. Besides, the results suggested that linANN is the method of choice for determination of components in low amounts with similar overlapped spectra and narrow linearity range. Comparison between the proposed chemometric models and a reported HPLC method revealed the comparable performance and quantification power of the proposed models.

Robot Arm with Tendon Connector Plate and Linear Actuator

NASA Technical Reports Server (NTRS)

Bridgwater, Lyndon (Inventor); Millerman, Alexander (Inventor); Ihrke, Chris A. (Inventor); Diftler, Myron A. (Inventor); Nguyen, Vienny (Inventor)

2014-01-01

A robotic system includes a tendon-driven end effector, a linear actuator, a flexible tendon, and a plate assembly. The linear actuator assembly has a servo motor and a drive mechanism, the latter of which translates linearly with respect to a drive axis of the servo motor in response to output torque from the servo motor. The tendon connects to the end effector and drive mechanism. The plate assembly is disposed between the linear actuator assembly and the tendon-driven end effector and includes first and second plates. The first plate has a first side that defines a boss with a center opening. The second plate defines an accurate through-slot having tendon guide channels. The first plate defines a through passage for the tendon between the center opening and a second side of the first plate. A looped end of the flexible tendon is received within the tendon guide channels.

Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first-principles calculations

NASA Astrophysics Data System (ADS)

Wagle, Fabian; Steinle-Neumann, Gerd; de Koker, Nico

2018-03-01

We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed using first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due to temperature, compression, and chemistry by comparing the electron mean free path from the Drude response of optical conductivity to the mean interatomic distance. At high compression and high sulfur concentration the Ioffe-Regel condition is satisfied, and the temperature coefficient of resistivity changes sign from positive to negative. We show that this happens due to a decrease in the d density of states at the Fermi level in response to thermal broadening.

Design principles and operating principles: the yin and yang of optimal functioning.

PubMed

Voit, Eberhard O

2003-03-01

Metabolic engineering has as a goal the improvement of yield of desired products from microorganisms and cell lines. This goal has traditionally been approached with experimental biotechnological methods, but it is becoming increasingly popular to precede the experimental phase by a mathematical modeling step that allows objective pre-screening of possible improvement strategies. The models are either linear and represent the stoichiometry and flux distribution in pathways or they are non-linear and account for the full kinetic behavior of the pathway, which is often significantly effected by regulatory signals. Linear flux analysis is simpler and requires less input information than a full kinetic analysis, and the question arises whether the consideration of non-linearities is really necessary for devising optimal strategies for yield improvements. The article analyzes this question with a generic, representative pathway. It shows that flux split ratios, which are the key criterion for linear flux analysis, are essentially sufficient for unregulated, but not for regulated branch points. The interrelationships between regulatory design on one hand and optimal patterns of operation on the other suggest the investigation of operating principles that complement design principles, like a user's manual complements the hardwiring of electronic equipment.

Introduction to COFFE: The Next-Generation HPCMP CREATE-AV CFD Solver

NASA Technical Reports Server (NTRS)

Glasby, Ryan S.; Erwin, J. Taylor; Stefanski, Douglas L.; Allmaras, Steven R.; Galbraith, Marshall C.; Anderson, W. Kyle; Nichols, Robert H.

2016-01-01

HPCMP CREATE-AV Conservative Field Finite Element (COFFE) is a modular, extensible, robust numerical solver for the Navier-Stokes equations that invokes modularity and extensibility from its first principles. COFFE implores a flexible, class-based hierarchy that provides a modular approach consisting of discretization, physics, parallelization, and linear algebra components. These components are developed with modern software engineering principles to ensure ease of uptake from a user's or developer's perspective. The Streamwise Upwind/Petrov-Galerkin (SU/PG) method is utilized to discretize the compressible Reynolds-Averaged Navier-Stokes (RANS) equations tightly coupled with a variety of turbulence models. The mathematics and the philosophy of the methodology that makes up COFFE are presented.

Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

NASA Astrophysics Data System (ADS)

Choi, Garam; Lee, Won Bo

Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

Effects of biaxial strains on electronic and elastic properties of hexagonal XSi2 (X = Cr, Mo, W) from first-principles

NASA Astrophysics Data System (ADS)

Zhu, Haiyan; Shi, Liwei; Li, Shuaiqi; Zhang, Shaobo; Xia, Wangsuo

2018-02-01

Structural, electronic properties and elastic anisotropy of hexagonal C40 XSi2 (X = Cr, Mo, W) under equibiaxial in-plane strains are systematically studied using first-principle calculations. The energy gaps show significant changes with biaxial strains, whereas they are always indirect band-gap materials for -6% <ɛxx < 6%. All elastic constants, bulk modulus, shear modulus, Young's modulus increase (decrease) almost linearly with increasing compressive (tensile) strains. The evolutions of BH /GH ratio and Poisson's ratio indicate that these compounds have a better (worse) ductile behaviour under compressive (tensile) strains. A set of 3D plots show a larger directional variability in the Young's modulus E and shear modulus G at different strains for the three compounds, which is consist with the values of anisotropy factors. Moreover, the evolution of Debye temperature and anisotropy of sound velocities with biaxial strains are discussed.

Electronic and crystal structure of NiTi martensite

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

Sanati, M.; Albers, R.C.; Pinski, F.J.

1998-11-01

All of the first-principles electronic-structure calculations for the martensitic structure of NiTi have used the experimental atomic parameters reported by Michal and Sinclair [Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. {bold B37}, 1803 (1981)]. We have used first-principles, full-potential, linear muffin-tin orbital calculations to examine the total energy of all the experimental martensitic structures reported in the literature. We find that another crystal structure, that of Kudoh {ital et al.} [Acta Metall. Mater. {bold 33}, 2049 (1985)], has the lowest total energy at zero temperature. Ground-state and formation energies were calculated for all of the experimental structures. Total andmore » local densities of states were calculated and compared with each other for the structures of both Kudoh {ital et al.} and Michal and Sinclair thinsp {copyright} {ital 1998} {ital The American Physical Society}« less

Acceleration of metal-atom diffusion in electric field at metal/insulator interfaces: First-principles study

NASA Astrophysics Data System (ADS)

Nagasawa, Riki; Asayama, Yoshihiro; Nakayama, Takashi

2018-04-01

Metal-atom diffusion from metal electrodes into SiO2 in electric fields was studied using first-principles calculations. It was shown in the case without electric field that the diffusion barrier of a metal atom is mainly made of the cohesive energy of bulk metal layers, while the shape of the diffusion potential reflects the hybridization of the metal-atom state with metal-induced gap states (MIGSs) and the electron transfer between the metal atom and the electrode. We found that the metal-atom diffusion is markedly accelerated by the applied electric field, such that the diffusion barrier ϕB(E) decreases almost linearly with increasing electric field strength E. By analyzing the physical origins of the metal-atom diffusion, we derived the universal formula to estimate the diffusion barrier in the electric field, which is closely related to MIGSs.

Three-dimensional inverse problem of geometrical optics: a mathematical comparison between Fermat's principle and the eikonal equation.

PubMed

Borghero, Francesco; Demontis, Francesco

2016-09-01

In the framework of geometrical optics, we consider the following inverse problem: given a two-parameter family of curves (congruence) (i.e., f(x,y,z)=c₁,g(x,y,z)=c₂), construct the refractive-index distribution function n=n(x,y,z) of a 3D continuous transparent inhomogeneous isotropic medium, allowing for the creation of the given congruence as a family of monochromatic light rays. We solve this problem by following two different procedures: 1. By applying Fermat's principle, we establish a system of two first-order linear nonhomogeneous PDEs in the unique unknown function n=n(x,y,z) relating the assigned congruence of rays with all possible refractive-index profiles compatible with this family. Moreover, we furnish analytical proof that the family of rays must be a normal congruence. 2. By applying the eikonal equation, we establish a second system of two first-order linear homogeneous PDEs whose solutions give the equation S(x,y,z)=const. of the geometric wavefronts and, consequently, all pertinent refractive-index distribution functions n=n(x,y,z). Finally, we make a comparison between the two procedures described above, discussing appropriate examples having exact solutions.

Effect of initial strain and material nonlinearity on the nonlinear static and dynamic response of graphene sheets

NASA Astrophysics Data System (ADS)

Singh, Sandeep; Patel, B. P.

2018-06-01

Computationally efficient multiscale modelling based on Cauchy-Born rule in conjunction with finite element method is employed to study static and dynamic characteristics of graphene sheets, with/without considering initial strain, involving Green-Lagrange geometric and material nonlinearities. The strain energy density function at continuum level is established by coupling the deformation at continuum level to that at atomic level through Cauchy-Born rule. The atomic interactions between carbon atoms are modelled through Tersoff-Brenner potential. The governing equation of motion obtained using Hamilton's principle is solved through standard Newton-Raphson method for nonlinear static response and Newmark's time integration technique to obtain nonlinear transient response characteristics. Effect of initial strain on the linear free vibration frequencies, nonlinear static and dynamic response characteristics is investigated in detail. The present multiscale modelling based results are found to be in good agreement with those obtained through molecular mechanics simulation. Two different types of boundary constraints generally used in MM simulation are explored in detail and few interesting findings are brought out. The effect of initial strain is found to be greater in linear response when compared to that in nonlinear response.

First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Wang, Shizhuo; Xia, Ke; Ke, Youqi

2017-03-01

Because disorders are inevitable in realistic nanodevices, the capability to quantitatively simulate the disorder effects on electron transport is indispensable for quantum transport theory. Here, we report a unified and effective first-principles quantum transport method for analyzing effects of chemical or substitutional disorder on transport properties of nanoelectronics, including averaged transmission coefficient, shot noise, and disorder-induced device-to-device variability. All our theoretical formulations and numerical implementations are worked out within the framework of the tight-binding linear muffin tin orbital method. In this method, we carry out the electronic structure calculation with the density functional theory, treat the nonequilibrium statistics by the nonequilbrium Green's function method, and include the effects of multiple impurity scattering with the generalized nonequilibrium vertex correction (NVC) method in coherent potential approximation (CPA). The generalized NVC equations are solved from first principles to obtain various disorder-averaged two-Green's-function correlators. This method provides a unified way to obtain different disorder-averaged transport properties of disordered nanoelectronics from first principles. To test our implementation, we apply the method to investigate the shot noise in the disordered copper conductor, and find all our results for different disorder concentrations approach a universal Fano factor 1 /3 . As the second test, we calculate the device-to-device variability in the spin-dependent transport through the disordered Cu/Co interface and find the conductance fluctuation is very large in the minority spin channel and negligible in the majority spin channel. Our results agree well with experimental measurements and other theories. In both applications, we show the generalized nonequilibrium vertex corrections play a determinant role in electron transport simulation. Our results demonstrate the effectiveness of the first-principles generalized CPA-NVC for atomistic analysis of disordered nanoelectronics, extending the capability of quantum transport simulation.

Predicting the nonlinear optical response in the resonant region from the linear characterization: a self-consistent theory for the first-, second-, and third-order (non)linear optical response

NASA Astrophysics Data System (ADS)

Pérez-Moreno, Javier; Clays, Koen; Kuzyk, Mark G.

2010-08-01

We introduce a self-consistent theory for the description of the optical linear and nonlinear response of molecules that is based strictly on the results of the experimental characterization. We show how the Thomas-Kuhn sum-rules can be used to eliminate the dependence of the nonlinear response on parameters that are not directly measurable. Our approach leads to the successful modeling of the dispersion of the nonlinear response of complex molecular structures with different geometries (dipolar and octupolar), and can be used as a guide towards the modeling in terms of fundamental physical parameters.

Building Fluent Performance: Measuring Response Rate and Multiplying Response Opportunities

ERIC Educational Resources Information Center

Binder, Carl

2010-01-01

Precision teaching emerged from O.R. Lindsley's pristine application of Skinner's natural science of behavior, with a focus on response rate measurement and free operant procedures. When applied with human learners in instructional settings, these first principles led to a series of developments framed in this paper as four kinds of ceilings that…

The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study

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

Jing, Qun; University of Chinese Academy of Sciences, Beijing 100049; Department of Physics, School of Science, Shihezi University, Shihezi 832000

2014-11-15

It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr{sub 4}(BO{sub 3}){sub 3}, Ca{sub 5}(BO{sub 3}){sub 3}F, Cd{sub 5}(BO{sub 3}){sub 3}F. Combined with the first-principles method, SHG-density method and real-space atom-cutting method, the electronic structure, the optical properties and the contribution of respective ion and ion groups have been investigated. Second harmonic generation (SHG) responses are mainly attributed to BO{sub 3} groups with π conjugated configuration and their alignment framework. The contributions of A site are more important inmore » CaBOF and CdBOF compounds than in KSrBO. It is also demonstrated that the strong covalent interactions between the boron–oxygen groups and the cadmium atoms contribute the enhancement of SHG responses after substitution from alkali and alkali-earth metal atoms. - graphical abstract: Combined with the first-principles method, SHG-density method and real-space atom-cutting method, the enhancement of SHG response are attributed to the interaction between cadmium and BO{sub 3} groups. - Highlights: • SHG response on a series of apatite-like borates was studied by a SHG-density method. • SHG responses are mainly attributed to BO{sub 3} groups and their alignment framework. • The contributions of A site are more important in CaBOF and CdBOF than in KSrBO. • Covalent interaction between BO and Cd is responsible for SHG of CdBOF.« less

Linear and nonlinear dynamics of isospectral granular chains

NASA Astrophysics Data System (ADS)

Chaunsali, R.; Xu, H.; Yang, J.; Kevrekidis, P. G.

2017-04-01

We study the dynamics of isospectral granular chains that are highly tunable due to the nonlinear Hertz contact law interaction between the granular particles. The system dynamics can thus be tuned easily from being linear to strongly nonlinear by adjusting the initial compression applied to the chain. In particular, we introduce both discrete and continuous spectral transformation schemes to generate a family of granular chains that are isospectral in their linear limit. Inspired by the principle of supersymmetry in quantum systems, we also introduce a methodology to add or remove certain eigenfrequencies, and we demonstrate numerically that the corresponding physical system can be constructed in the setting of one-dimensional granular crystals. In the linear regime, we highlight the similarities in the elastic wave transmission characteristics of such isospectral systems, and emphasize that the presented mathematical framework allows one to suitably tailor the wave transmission through a general class of granular chains, both ordered and disordered. Moreover, we show how the dynamic response of these structures deviates from its linear limit as we introduce Hertzian nonlinearity in the chain and how nonlinearity breaks the notion of linear isospectrality.

A Novel Nonlinear Piezoelectric Energy Harvesting System Based on Linear-Element Coupling: Design, Modeling and Dynamic Analysis.

PubMed

Zhou, Shengxi; Yan, Bo; Inman, Daniel J

2018-05-09

This paper presents a novel nonlinear piezoelectric energy harvesting system which consists of linear piezoelectric energy harvesters connected by linear springs. In principle, the presented nonlinear system can improve broadband energy harvesting efficiency where magnets are forbidden. The linear spring inevitably produces the nonlinear spring force on the connected harvesters, because of the geometrical relationship and the time-varying relative displacement between two adjacent harvesters. Therefore, the presented nonlinear system has strong nonlinear characteristics. A theoretical model of the presented nonlinear system is deduced, based on Euler-Bernoulli beam theory, Kirchhoff’s law, piezoelectric theory and the relevant geometrical relationship. The energy harvesting enhancement of the presented nonlinear system (when n = 2, 3) is numerically verified by comparing with its linear counterparts. In the case study, the output power area of the presented nonlinear system with two and three energy harvesters is 268.8% and 339.8% of their linear counterparts, respectively. In addition, the nonlinear dynamic response characteristics are analyzed via bifurcation diagrams, Poincare maps of the phase trajectory, and the spectrum of the output voltage.

A fresh look at linear ordinary differential equations with constant coefficients. Revisiting the impulsive response method using factorization

NASA Astrophysics Data System (ADS)

Camporesi, Roberto

2016-01-01

We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations of any order based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as well as of the other more advanced approaches: Laplace transform, linear systems, the general theory of linear equations with variable coefficients and variation of parameters. The approach presented here can be used in a first course on differential equations for science and engineering majors.

Elastic interaction of hydrogen atoms on graphene: A multiscale approach from first principles to continuum elasticity

NASA Astrophysics Data System (ADS)

Branicio, Paulo S.; Vastola, Guglielmo; Jhon, Mark H.; Sullivan, Michael B.; Shenoy, Vivek B.; Srolovitz, David J.

2016-10-01

The deformation of graphene due to the chemisorption of hydrogen atoms on its surface and the long-range elastic interaction between hydrogen atoms induced by these deformations are investigated using a multiscale approach based on first principles, empirical interactions, and continuum modeling. Focus is given to the intrinsic low-temperature structure and interactions. Therefore, all calculations are performed at T =0 , neglecting possible temperature or thermal fluctuation effects. Results from different methods agree well and consistently describe the local deformation of graphene on multiple length scales reaching 500 Å . The results indicate that the elastic interaction mediated by this deformation is significant and depends on the deformation of the graphene sheet both in and out of plane. Surprisingly, despite the isotropic elasticity of graphene, within the linear elastic regime, atoms elastically attract or repel each other depending on (i) the specific site they are chemisorbed; (ii) the relative position of the sites; (iii) and if they are on the same or on opposite surface sides. The interaction energy sign and power-law decay calculated from molecular statics agree well with theoretical predictions from linear elasticity theory, considering in-plane or out-of-plane deformations as a superposition or in a coupled nonlinear approach. Deviations on the exact power law between molecular statics and the linear elastic analysis are evidence of the importance of nonlinear effects on the elasticity of monolayer graphene. These results have implications for the understanding of the generation of clusters and regular formations of hydrogen and other chemisorbed atoms on graphene.

Corrected Implicit Monte Carlo

DOE PAGES

Cleveland, Mathew Allen; Wollaber, Allan Benton

2018-01-02

Here in this work we develop a set of nonlinear correction equations to enforce a consistent time-implicit emission temperature for the original semi-implicit IMC equations. We present two possible forms of correction equations: one results in a set of non-linear, zero-dimensional, non-negative, explicit correction equations, and the other results in a non-linear, non-negative, Boltzman transport correction equation. The zero-dimensional correction equations adheres to the maximum principle for the material temperature, regardless of frequency-dependence, but does not prevent maximum principle violation in the photon intensity, eventually leading to material overheating. The Boltzman transport correction guarantees adherence to the maximum principle formore » frequency-independent simulations, at the cost of evaluating a reduced source non-linear Boltzman equation. Finally, we present numerical evidence suggesting that the Boltzman transport correction, in its current form, significantly improves time step limitations but does not guarantee adherence to the maximum principle for frequency-dependent simulations.« less

Corrected implicit Monte Carlo

NASA Astrophysics Data System (ADS)

Cleveland, M. A.; Wollaber, A. B.

2018-04-01

In this work we develop a set of nonlinear correction equations to enforce a consistent time-implicit emission temperature for the original semi-implicit IMC equations. We present two possible forms of correction equations: one results in a set of non-linear, zero-dimensional, non-negative, explicit correction equations, and the other results in a non-linear, non-negative, Boltzman transport correction equation. The zero-dimensional correction equations adheres to the maximum principle for the material temperature, regardless of frequency-dependence, but does not prevent maximum principle violation in the photon intensity, eventually leading to material overheating. The Boltzman transport correction guarantees adherence to the maximum principle for frequency-independent simulations, at the cost of evaluating a reduced source non-linear Boltzman equation. We present numerical evidence suggesting that the Boltzman transport correction, in its current form, significantly improves time step limitations but does not guarantee adherence to the maximum principle for frequency-dependent simulations.

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

Cleveland, Mathew Allen; Wollaber, Allan Benton

Here in this work we develop a set of nonlinear correction equations to enforce a consistent time-implicit emission temperature for the original semi-implicit IMC equations. We present two possible forms of correction equations: one results in a set of non-linear, zero-dimensional, non-negative, explicit correction equations, and the other results in a non-linear, non-negative, Boltzman transport correction equation. The zero-dimensional correction equations adheres to the maximum principle for the material temperature, regardless of frequency-dependence, but does not prevent maximum principle violation in the photon intensity, eventually leading to material overheating. The Boltzman transport correction guarantees adherence to the maximum principle formore » frequency-independent simulations, at the cost of evaluating a reduced source non-linear Boltzman equation. Finally, we present numerical evidence suggesting that the Boltzman transport correction, in its current form, significantly improves time step limitations but does not guarantee adherence to the maximum principle for frequency-dependent simulations.« less

Device and method for imaging of non-linear and linear properties of formations surrounding a borehole

DOEpatents

Johnson, Paul A; Tencate, James A; Le Bas, Pierre-Yves; Guyer, Robert; Vu, Cung Khac; Skelt, Christopher

2013-11-05

In some aspects of the disclosure, a method and an apparatus is disclosed for investigating material surrounding the borehole. The method includes generating a first low frequency acoustic wave within the borehole, wherein the first low frequency acoustic wave induces a linear and a nonlinear response in one or more features in the material that are substantially perpendicular to a radius of the borehole; directing a first sequence of high frequency pulses in a direction perpendicularly with respect to the longitudinal axis of the borehole into the material contemporaneously with the first acoustic wave; and receiving one or more second high frequency pulses at one or more receivers positionable in the borehole produced by an interaction between the first sequence of high frequency pulses and the one or more features undergoing linear and nonlinear elastic distortion due to the first low frequency acoustic wave to investigate the material surrounding the borehole.

Convergence of finite difference transient response computations for thin shells.

NASA Technical Reports Server (NTRS)

Sobel, L. H.; Geers, T. L.

1973-01-01

Numerical studies pertaining to the limits of applicability of the finite difference method in the solution of linear transient shell response problems are performed, and a computational procedure for the use of the method is recommended. It is found that the only inherent limitation of the finite difference method is its inability to reproduce accurately response discontinuities. This is not a serious limitation in view of natural constraints imposed by the extension of Saint Venant's principle to transient response problems. It is also found that the short wavelength limitations of thin shell (Bernoulli-Euler) theory create significant convergence difficulties in computed response to certain types of transverse excitations. These difficulties may be overcome, however, through proper selection of finite difference mesh dimensions and temporal smoothing of the excitation.

[Psychiatric Rehabilitation - From the Linear Continuum Approach Towards Supported Inclusion].

PubMed

Richter, Dirk; Hertig, Res; Hoffmann, Holger

2016-11-01

Background: For many decades, psychiatric rehabilitation in the German-speaking countries is following a conventional linear continuum approach. Methods: Recent developments in important fields related to psychiatric rehabilitation (UN Convention on the Rights of People with Disabilities, theory of rehabilitation, empirical research) are reviewed. Results: Common to all developments in the reviewed fields are the principles of choice, autonomy and social inclusion. These principles contradict the conventional linear continuum approach. Conclusions: The linear continuum approach of psychiatric rehabilitation should be replaced by the "supported inclusion"-approach. © Georg Thieme Verlag KG Stuttgart · New York.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Maggi's equations of motion and the determination of constraint reactions

NASA Astrophysics Data System (ADS)

Papastavridis, John G.

1990-04-01

This paper presents a geometrical derivation of the constraint reaction-free equations of Maggi for mechanical systems subject to linear (first-order) nonholonomic and/or holonomic constraints. These results follow directly from the proper application of the concepts of virtual displacement and quasi-coordinates to the variational equation of motion, i.e., Lagrange's principle. The method also makes clear how to compute the constraint reactions (kinetostatics) without introducing Lagrangian multipliers.

Impact of Linear Programming on Computer Development.

DTIC Science & Technology

1985-06-01

soon see. It all really began when Dal Hitchcock, an advisor to General Rawlings , the Air Comptroller, and Marshall Wood, an expert on military...unifying principles . Of course, I thought first to try to adapt the Leontief Input-Output Model. But Marshall and I also talked about certain...still with the Ford Motor Company. I told him about my presentation to General Rawlings on the possibility of a "program Integrator" for planning and

First-principles study of codoping in lanthanum bromide

NASA Astrophysics Data System (ADS)

Erhart, Paul; Sadigh, Babak; Schleife, André; Åberg, Daniel

2015-04-01

Codoping of Ce-doped LaBr3 with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism that rationalizes this enhancement on the basis of first-principles electronic structure calculations and point defect thermodynamics. It is shown that incorporation of Sr creates neutral VBr-SrLa complexes that can temporarily trap electrons. As a result, Auger quenching of free carriers is reduced, allowing for a more linear, albeit slower, scintillation light yield response. Experimental Stokes shifts can be related to different CeLa-SrLa-VBr triple complex configurations. Codoping with other alkaline as well as alkaline-earth metals is considered as well. Alkaline elements are found to have extremely small solubilities on the order of 0.1 ppm and below at 1000 K. Among the alkaline-earth metals the lighter dopant atoms prefer interstitial-like positions and create strong scattering centers, which has a detrimental impact on carrier mobilities. Only the heavier alkaline-earth elements (Ca, Sr, Ba) combine matching ionic radii with sufficiently high solubilities. This provides a rationale for the experimental finding that improved scintillator performance is exclusively achieved using Sr, Ca, or Ba. The present mechanism demonstrates that codoping of wide-gap materials can provide an efficient means for managing charge carrier populations under out-of-equilibrium conditions. In the present case dopants are introduced that manipulate not only the concentrations but also the electronic properties of intrinsic defects without introducing additional gap levels. This leads to the availability of shallow electron traps that can temporarily localize charge carriers, effectively deactivating carrier-carrier recombination channels. The principles of this mechanism are therefore not specific to the material considered here but can be adapted for controlling charge carrier populations and recombination in other wide-gap materials.

A mixed formulation for interlaminar stresses in dropped-ply laminates

NASA Technical Reports Server (NTRS)

Harrison, Peter N.; Johnson, Eric R.

1993-01-01

A structural model is developed for the linear elastic response of structures consisting of multiple layers of varying thickness such as laminated composites containing internal ply drop-offs. The assumption of generalized plane deformation is used to reduce the solution domain to two dimensions while still allowing some out-of-plane deformation. The Hellinger-Reissner variational principle is applied to a layerwise assumed stress distribution with the resulting governing equations solved using finite differences.

HTS flux concentrator for non-invasive sensing of charged particle beams

NASA Astrophysics Data System (ADS)

Hao, L.; Gallop, J. C.; Macfarlane, J. C.; Carr, C.; Donaldson, G. B.

2001-12-01

The principle of the superconducting cryogenic current comparator (CCC) is applied to the non-invasive sensing of charged-particle beams (ions, electrons). With the use of HTS components it is feasible to envisage applications, for example, in precision mass spectrometry and real-time monitoring of ion-beam implantation currents. Recent simulations and experimental measurements of the flux concentration ratio, frequency response and linearity of a prototype HTS-CCC operating at 77 K are described.

Two-photon momentum density in La2-xSrxCuO4 and Nd2-xCexCuO4

NASA Astrophysics Data System (ADS)

Blandin, P.; Massidda, S.; Barbiellini, B.; Jarlborg, T.; Lerch, P.; Manuel, A. A.; Hoffmann, L.; Gauthier, M.; Sadowski, W.; Walker, E.; Peter, M.; Yu, Jaejun; Freeman, A. J.

1992-07-01

We present calculations of the electron-positron momentum density for the high-Tc superconductors La2-xSrxCuO4 and Nd2-xCexCuO4, together with experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) for Nd2-xCexCuO4. The calculations are based on first-principles electronic structure obtained using the full-potential linearized augmented-plane-wave and the linear muffin-tin orbital methods. Our results indicate a non-negligible overlap of the positron wave function with the CuO2 plane electrons responsible for the Fermi surfaces in these compounds. Therefore, these compounds may be well suited for investigating Fermi-surface-related effects. After the folding of umklapp terms according to Lock, Crisp, and West, the predicted Fermi-surface breaks are mixed with strong effects induced by the positron wave function in La2-xSrxCuO4, while their resolution is better in Nd2-xCexCuO4. A comparison of our calculations with the most recent experimental results for La2-xSrxCuO4 shows good agreement. For Nd2-xCexCuO4 good agreement is observed between theoretical and experimental 2D-ACAR profiles.

Charge optimized many-body potential for aluminum.

PubMed

Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr; Lu, Zizhe; Goyal, Anuj; Phillpot, Simon R; Sinnott, Susan B

2015-01-14

An interatomic potential for Al is developed within the third generation of the charge optimized many-body (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of first-principles and quantum chemical calculations. The potential exhibits reasonable agreement with cohesive energy, lattice parameters, elastic constants, bulk and shear modulus, surface energies, stacking fault energies, point defect formation energies, and the phase order of metallic Al from experiments and density functional theory. In addition, the predicted phonon dispersion is in good agreement with the experimental data and first-principles calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the [Formula: see text] direction on the (1 1 1) plane are similar to those obtained from first-principles calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations.

First-principles investigation of mechanical properties of silicene, germanene and stanene

NASA Astrophysics Data System (ADS)

Mortazavi, Bohayra; Rahaman, Obaidur; Makaremi, Meysam; Dianat, Arezoo; Cuniberti, Gianaurelio; Rabczuk, Timon

2017-03-01

Two-dimensional allotropes of group-IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first-principles density functional theory calculations were utilized to investigate the mechanical properties of single-layer and free-standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress-strain properties; such as the Young's modulus, Poisson's ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first-principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.

Measuring Anxiety in Visually-Impaired People: A Comparison between the Linear and the Nonlinear IRT Approaches

ERIC Educational Resources Information Center

Ferrando, Pere J.; Pallero, Rafael; Anguiano-Carrasco, Cristina

2013-01-01

The present study has two main interests. First, some pending issues about the psychometric properties of the CTAC (an anxiety questionnaire for blind and visually-impaired people) are assessed using item response theory (IRT). Second, the linear model is compared to the graded response model (GRM) in terms of measurement precision, sensitivity…

Observation of Dirac-like band dispersion in LaAgSb 2

DOE PAGES

Shi, X.; Richard, P.; Wang, Kefeng; ...

2016-02-16

In this paper, we present a combined angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations study of the electronic structure of LaAgSb 2 in the entire first Brillouin zone. We observe a Dirac-cone-like structure in the vicinity of the Fermi level formed by the crossing of two linear energy bands, as well as the nested segments of a Fermi surface pocket emerging from the cone. In conclusion, our ARPES results show the close relationship of the Dirac cone to the charge-density-wave ordering, providing consistent explanations for exotic behaviors in this material.

Compartmental and Data-Based Modeling of Cerebral Hemodynamics: Linear Analysis.

PubMed

Henley, B C; Shin, D C; Zhang, R; Marmarelis, V Z

Compartmental and data-based modeling of cerebral hemodynamics are alternative approaches that utilize distinct model forms and have been employed in the quantitative study of cerebral hemodynamics. This paper examines the relation between a compartmental equivalent-circuit and a data-based input-output model of dynamic cerebral autoregulation (DCA) and CO2-vasomotor reactivity (DVR). The compartmental model is constructed as an equivalent-circuit utilizing putative first principles and previously proposed hypothesis-based models. The linear input-output dynamics of this compartmental model are compared with data-based estimates of the DCA-DVR process. This comparative study indicates that there are some qualitative similarities between the two-input compartmental model and experimental results.

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

A Participatory Design Approach for a Mobile App-Based Personal Response System

ERIC Educational Resources Information Center

Song, Donggil; Oh, Eun Young

2016-01-01

This study reports on a participatory design approach including the design, development, implementation, and evaluation of a mobile app-based personal response system (PRS). The first cycle formulated initial design principles through context and needs analysis; the second utilized the collaboration with instructors and experts embodying specific…

Restraint and Seclusion: Resource Document

ERIC Educational Resources Information Center

US Department of Education, 2012

2012-01-01

The first responsibility of education leaders must be to ensure that schools foster learning in a safe and healthy environment for all of our children, teachers, and staff. To support schools in fulfilling that responsibility, the U.S. Department of Education has developed this document that describes 15 principles for States, school districts,…

First passage time: Connecting random walks to functional responses in heterogeneous environments (Invited)

NASA Astrophysics Data System (ADS)

Lewis, M. A.; McKenzie, H.; Merrill, E.

2010-12-01

In this talk I will outline first passage time analysis for animals undertaking complex movement patterns, and will demonstrate how first passage time can be used to derive functional responses in predator prey systems. The result is a new approach to understanding type III functional responses based on a random walk model. I will extend the analysis to heterogeneous environments to assess the effects of linear features on functional responses in wolves and elk using GPS tracking data.

Straightening Beta: Overdispersion of Lethal Chromosome Aberrations following Radiotherapeutic Doses Leads to Terminal Linearity in the Alpha–Beta Model

PubMed Central

Shuryak, Igor; Loucas, Bradford D.; Cornforth, Michael N.

2017-01-01

Recent technological advances allow precise radiation delivery to tumor targets. As opposed to more conventional radiotherapy—where multiple small fractions are given—in some cases, the preferred course of treatment may involve only a few (or even one) large dose(s) per fraction. Under these conditions, the choice of appropriate radiobiological model complicates the tasks of predicting radiotherapy outcomes and designing new treatment regimens. The most commonly used model for this purpose is the venerable linear-quadratic (LQ) formalism as it applies to cell survival. However, predictions based on the LQ model are frequently at odds with data following very high acute doses. In particular, although the LQ predicts a continuously bending dose–response relationship for the logarithm of cell survival, empirical evidence over the high-dose region suggests that the survival response is instead log-linear with dose. Here, we show that the distribution of lethal chromosomal lesions among individual human cells (lymphocytes and fibroblasts) exposed to gamma rays and X rays is somewhat overdispersed, compared with the Poisson distribution. Further, we show that such overdispersion affects the predicted dose response for cell survival (the fraction of cells with zero lethal lesions). This causes the dose response to approximate log-linear behavior at high doses, even when the mean number of lethal lesions per cell is well fitted by the continuously curving LQ model. Accounting for overdispersion of lethal lesions provides a novel, mechanistically based explanation for the observed shapes of cell survival dose responses that, in principle, may offer a tractable and clinically useful approach for modeling the effects of high doses per fraction. PMID:29312888

Back in the saddle: large-deviation statistics of the cosmic log-density field

NASA Astrophysics Data System (ADS)

Uhlemann, C.; Codis, S.; Pichon, C.; Bernardeau, F.; Reimberg, P.

2016-08-01

We present a first principle approach to obtain analytical predictions for spherically averaged cosmic densities in the mildly non-linear regime that go well beyond what is usually achieved by standard perturbation theory. A large deviation principle allows us to compute the leading order cumulants of average densities in concentric cells. In this symmetry, the spherical collapse model leads to cumulant generating functions that are robust for finite variances and free of critical points when logarithmic density transformations are implemented. They yield in turn accurate density probability distribution functions (PDFs) from a straightforward saddle-point approximation valid for all density values. Based on this easy-to-implement modification, explicit analytic formulas for the evaluation of the one- and two-cell PDF are provided. The theoretical predictions obtained for the PDFs are accurate to a few per cent compared to the numerical integration, regardless of the density under consideration and in excellent agreement with N-body simulations for a wide range of densities. This formalism should prove valuable for accurately probing the quasi-linear scales of low-redshift surveys for arbitrary primordial power spectra.

Theory of electromagnetic insertion devices and the corresponding synchrotron radiation

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

Shumail, Muhammad; Tantawi, Sami G.

Permanent magnet insertion devices (IDs), which are the main radiation generating devices in synchrotron light sources and free-electron lasers, use a time-invariant but space-periodic magnetic field to wiggle relativistic electrons for short-wavelength radiation generation. Recently, a high power microwave based undulator has also been successfully demonstrated at SLAC which promises the advantage of dynamic tunability of radiation spectrum and polarization. Such IDs employ transverse elecromagnetic fields which are periodic in both space and time to undulate the electrons. In this paper we develop a detailed theory of the principle of electromagnetic IDs from first principles for both linear and circularmore » polarization modes. The electromagnetic equivalent definitions of undulator period (λ u) and undulator deflection parameter (K) are derived. In the inertial frame where the average momentum of the electron is zero, we obtain the figure-8-like trajectory for the linear polarization mode and the circular trajectory for the circular polarization mode. As a result, the corresponding radiation spectra and the intensity of harmonics is also calculated.« less

Theory of electromagnetic insertion devices and the corresponding synchrotron radiation

DOE PAGES

Shumail, Muhammad; Tantawi, Sami G.

2016-07-27

Permanent magnet insertion devices (IDs), which are the main radiation generating devices in synchrotron light sources and free-electron lasers, use a time-invariant but space-periodic magnetic field to wiggle relativistic electrons for short-wavelength radiation generation. Recently, a high power microwave based undulator has also been successfully demonstrated at SLAC which promises the advantage of dynamic tunability of radiation spectrum and polarization. Such IDs employ transverse elecromagnetic fields which are periodic in both space and time to undulate the electrons. In this paper we develop a detailed theory of the principle of electromagnetic IDs from first principles for both linear and circularmore » polarization modes. The electromagnetic equivalent definitions of undulator period (λ u) and undulator deflection parameter (K) are derived. In the inertial frame where the average momentum of the electron is zero, we obtain the figure-8-like trajectory for the linear polarization mode and the circular trajectory for the circular polarization mode. As a result, the corresponding radiation spectra and the intensity of harmonics is also calculated.« less

Fundamental Principles of Tremor Propagation in the Upper Limb.

PubMed

Davidson, Andrew D; Charles, Steven K

2017-04-01

Although tremor is the most common movement disorder, there exist few effective tremor-suppressing devices, in part because the characteristics of tremor throughout the upper limb are unknown. To clarify, optimally suppressing tremor requires a knowledge of the mechanical origin, propagation, and distribution of tremor throughout the upper limb. Here we present the first systematic investigation of how tremor propagates between the shoulder, elbow, forearm, and wrist. We simulated tremor propagation using a linear, time-invariant, lumped-parameter model relating joint torques and the resulting joint displacements. The model focused on the seven main degrees of freedom from the shoulder to the wrist and included coupled joint inertia, damping, and stiffness. We deliberately implemented a simple model to focus first on the most basic effects. Simulating tremorogenic joint torque as a sinusoidal input, we used the model to establish fundamental principles describing how input parameters (torque location and frequency) and joint impedance (inertia, damping, and stiffness) affect tremor propagation. We expect that the methods and principles presented here will serve as the groundwork for future refining studies to understand the origin, propagation, and distribution of tremor throughout the upper limb in order to enable the future development of optimal tremor-suppressing devices.

Fundamental Principles of Tremor Propagation in the Upper Limb

PubMed Central

Davidson, Andrew D.; Charles, Steven K.

2017-01-01

Although tremor is the most common movement disorder, there exist few effective tremor-suppressing devices, in part because the characteristics of tremor throughout the upper limb are unknown. To clarify, optimally suppressing tremor requires a knowledge of the mechanical origin, propagation, and distribution of tremor throughout the upper limb. Here we present the first systematic investigation of how tremor propagates between the shoulder, elbow, forearm, and wrist. We simulated tremor propagation using a linear, time-invariant, lumped-parameter model relating joint torques and the resulting joint displacements. The model focused on the seven main degrees of freedom from the shoulder to the wrist and included coupled joint inertia, damping, and stiffness. We deliberately implemented a simple model to focus first on the most basic effects. Simulating tremorogenic joint torque as a sinusoidal input, we used the model to establish fundamental principles describing how input parameters (torque location and frequency) and joint impedance (inertia, damping, and stiffness) affect tremor propagation. We expect that the methods and principles presented here will serve as the groundwork for future refining studies to understand the origin, propagation, and distribution of tremor throughout the upper limb in order to enable the future development of optimal tremor-suppressing devices. PMID:27957608

What is so important about completing lives? A critique of the modified youngest first principle of scarce resource allocation.

PubMed

Gamlund, Espen

2016-04-01

Ruth Tallman has recently offered a defense of the modified youngest first principle of scarce resource allocation [1]. According to Tallman, this principle calls for prioritizing adolescents and young adults between 15-40 years of age. In this article, I argue that Tallman's defense of the modified youngest first principle is vulnerable to important objections, and that it is thus unsuitable as a basis for allocating resources. Moreover, Tallman makes claims about the badness of death for individuals at different ages, but she lacks an account of the loss involved in dying to support her claims. To fill this gap in Tallman's account, I propose a view on the badness of death that I call 'Deprivationism'. I argue that this view explains why death is bad for those who die, and that it has some advantages over Tallman's complete lives view in the context of scarce resource allocation. Finally, I consider some objections to the relevance of Deprivationism to resource allocation, and offer my responses.

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)

Negative Integer Understanding: Characterizing First Graders' Mental Models

ERIC Educational Resources Information Center

Bofferding, Laura

2014-01-01

This article presents results of a research study. Sixty-one first graders' responses to interview questions about negative integer values and order and directed magnitudes were examined to characterize the students' mental models. The models reveal that initially, students overrelied on various combinations of whole-number principles as…

From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications

NASA Astrophysics Data System (ADS)

Liang, Wenkel

This dissertation consists of two general parts: (I) developments of optimization algorithms (both nuclear and electronic degrees of freedom) for time-independent molecules and (II) novel methods, first-principle theories and applications in time dependent molecular structure modeling. In the first part, we discuss in specific two new algorithms for static geometry optimization, the eigenspace update (ESU) method in nonredundant internal coordinate that exhibits an enhanced performace with up to a factor of 3 savings in computational cost for large-sized molecular systems; the Car-Parrinello density matrix search (CP-DMS) method that enables direct minimization of the SCF energy as an effective alternative to conventional diagonalization approach. For the second part, we consider the time dependence and first presents two nonadiabatic dynamic studies that model laser controlled molecular photo-dissociation for qualitative understandings of intense laser-molecule interaction, using ab initio direct Ehrenfest dynamics scheme implemented with real-time time-dependent density functional theory (RT-TDDFT) approach developed in our group. Furthermore, we place our special interest on the nonadiabatic electronic dynamics in the ultrafast time scale, and presents (1) a novel technique that can not only obtain energies but also the electron densities of doubly excited states within a single determinant framework, by combining methods of CP-DMS with RT-TDDFT; (2) a solvated first-principles electronic dynamics method by incorporating the polarizable continuum solvation model (PCM) to RT-TDDFT, which is found to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. (3) applications of the PCM-RT-TDDFT method to study the intramolecular charge-transfer (CT) dynamics in a C60 derivative. Such work provides insights into the characteristics of ultrafast dynamics in photoexcited fullerene derivatives, and aids in the rational design for pre-dissociative exciton in the intramolecular CT process in organic solar cells.

Molecular Dynamics of Dense Fluids: Simulation-Theory Symbiosis

NASA Astrophysics Data System (ADS)

Yip, Sidney

35 years ago Berni J. Alder showed the Boltzmann-Enskog kinetic theory failed to adequately account for the viscosity of fluids near solid density as determined by molecular dynamics simulation. This work, along with other notable simulation findings, provided great stimulus to the statistical mechanical studies of transport phenomena, particularly in dealing with collective effects in the time correlation functions of liquids. An extended theoretical challenge that remains partially resolved at best is the shear viscosity of supercooled liquids. How can one give a unified explanation of the so-called fragile and strong characteristic temperature behavior, with implications for the dynamics of glass transition? In this tribute on the occasion of his 90th birthday symposium, we recount a recent study where simulation, combined with heuristic (transition-state) and first principles (linear response) theories, identifies the molecular mechanisms governing glassy-state relaxation. Such an interplay between simulation and theory is progress from the early days; instead of simulation challenging theory, now simulation and theory complement each other.

Balanced electron-hole transport in spin-orbit semimetal SrIrO3 heterostructures

NASA Astrophysics Data System (ADS)

Manca, Nicola; Groenendijk, Dirk J.; Pallecchi, Ilaria; Autieri, Carmine; Tang, Lucas M. K.; Telesio, Francesca; Mattoni, Giordano; McCollam, Alix; Picozzi, Silvia; Caviglia, Andrea D.

2018-02-01

Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with one another, complicating the extraction of the transport coefficients of different bands. The 5 d oxide SrIrO3 hosts parabolic bands of heavy holes and light electrons in gapped Dirac cones due to the interplay between electron-electron interactions and spin-orbit coupling. We present a multifold approach relying on different experimental techniques and theoretical calculations to disentangle its complex electronic properties. By combining magnetotransport and thermoelectric measurements in a field-effect geometry with first-principles calculations, we quantitatively determine the transport coefficients of different conduction channels. Despite their different dispersion relationships, electrons and holes are found to have strikingly similar transport coefficients, yielding a holelike response under field-effect and thermoelectric measurements and a linear electronlike Hall effect up to 33 T.

Floating stacking faults on the (111) surface of FCC metals: a finite-temperature first-principles study

NASA Astrophysics Data System (ADS)

Rechtsman, Mikael; de Gironcoli, Stefano; Ceder, Gerbrand; Marzari, Nicola

2003-03-01

The (111) surfaces of FCC metals can develop anomalous thermal expansion properties at high temperatures (e.g. for the case of Ag(111)), and display floating stacking faults during homoepitaxial growth in the presence of surfactants. Inspired by the results of high-temperature ensemble-DFT molecular dynamics simulations, we investigate here the relative stability of FCC and HCP stacking in simple and transition metals (Al, Ag, Zn), searching for a structural phase transition taking place at the surface layer in the high-temperature regime. We use a combination of total-energy structural relaxations and linear-response perturbation theory to determine the surface phonon dispersions, and then the relative free energies in the quasi-harmonic approximation. Our results in Al show that the vibrational entropy strongly favors HCP stacking, substantially offsetting the energetic cost of the stacking fault that becomes favored close to the melting temperature. Besides its fundamental interest, HCP phonon softening is relevant in determining the relative stability of small islands during homoeptiaxial growth.

The first pictures: perceptual foundations of Paleolithic art.

PubMed

Halverson, J

1992-01-01

Paleolithic representational art has a number of consistent characteristics: the subjects are almost always animals, depicted without scenic background, usually in profile, and mostly in outline; the means of representation are extremely economical, often consisting of only a few strokes that indicate the salient features of the animal which are sufficient to suggest the whole form; and it is naturalistic to a degree, but lacks anything like photographic realism. Two elementary questions are raised in this essay: (i) why did the earliest known attempts at depiction have just these characteristics and not others? and (ii) how are objects so minimally represented recognizable? The answers seem to lie with certain fundamental features of visual perception, especially figure-ground distinction, Gestalt principles of closure and good continuation, line surrogacy, component feature analysis, and canonical imaging. In the earliest pictures the graphic means used are such that they evoke the same visual responses as those involved in the perception of real-world forms, but eschew redundancies of color, texture, linear perspective, and completeness of representation.

Refined Zigzag Theory for Laminated Composite and Sandwich Plates

NASA Technical Reports Server (NTRS)

Tessler, Alexander; DiSciuva, Marco; Gherlone, Marco

2009-01-01

A refined zigzag theory is presented for laminated-composite and sandwich plates that includes the kinematics of first-order shear deformation theory as its baseline. The theory is variationally consistent and is derived from the virtual work principle. Novel piecewise-linear zigzag functions that provide a more realistic representation of the deformation states of transverse-shear-flexible plates than other similar theories are used. The formulation does not enforce full continuity of the transverse shear stresses across the plate s thickness, yet is robust. Transverse-shear correction factors are not required to yield accurate results. The theory is devoid of the shortcomings inherent in the previous zigzag theories including shear-force inconsistency and difficulties in simulating clamped boundary conditions, which have greatly limited the accuracy of these theories. This new theory requires only C(sup 0)-continuous kinematic approximations and is perfectly suited for developing computationally efficient finite elements. The theory should be useful for obtaining relatively efficient, accurate estimates of structural response needed to design high-performance load-bearing aerospace structures.

Superconducting transition temperature of a boron nitride layer with a high niobium coverage.

NASA Astrophysics Data System (ADS)

Vazquez, Gerardo; Magana, Fernando

We explore the possibility of inducing superconductivity in a Boron Nitride (BN) sheet, by doping its surface with Nb atoms sitting on the center of the hexagons. We used first-principles density functional theory in the general gradient approximation. The Quantum-Espresso package was used with norm conserving pseudo potentials. The structure considered was relaxed to their minimum energy configuration. Phonon frequencies were calculated using the linear-response technique on several phonon wave-vector meshes. The electron-phonon coupling parameter was calculated for a number of k meshes. The superconducting critical temperature was estimated using the Allen-Dynes formula with μ* = 0.1 - 0.15. We note that Nb is a good candidate material to show a superconductor transition for the BN-metal system. 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.

Disparate ultrafast dynamics of itinerant and localized magnetic moments in gadolinium metal

PubMed Central

Frietsch, B.; Bowlan, J.; Carley, R.; Teichmann, M.; Wienholdt, S.; Hinzke, D.; Nowak, U.; Carva, K.; Oppeneer, P. M.; Weinelt, M.

2015-01-01

The Heisenberg–Dirac intra-atomic exchange coupling is responsible for the formation of the atomic spin moment and thus the strongest interaction in magnetism. Therefore, it is generally assumed that intra-atomic exchange leads to a quasi-instantaneous aligning process in the magnetic moment dynamics of spins in separate, on-site atomic orbitals. Following ultrashort optical excitation of gadolinium metal, we concurrently record in photoemission the 4f magnetic linear dichroism and 5d exchange splitting. Their dynamics differ by one order of magnitude, with decay constants of 14 versus 0.8 ps, respectively. Spin dynamics simulations based on an orbital-resolved Heisenberg Hamiltonian combined with first-principles calculations explain the particular dynamics of 5d and 4f spin moments well, and corroborate that the 5d exchange splitting traces closely the 5d spin-moment dynamics. Thus gadolinium shows disparate dynamics of the localized 4f and the itinerant 5d spin moments, demonstrating a breakdown of their intra-atomic exchange alignment on a picosecond timescale. PMID:26355196

Taking Responsibility into All Matter: Engaging Levinas for the Climate of the 21st Century

ERIC Educational Resources Information Center

Martin, Betsan

2016-01-01

This paper works with Levinasian thought to ask how principles of responsibility can be engaged for the twenty-first century crisis of climate destabilization, and other matters of injustice and exploitation. A case is made for extending an ethics of responsibility from a human-centered view to include humans as interdependent with nature. After a…

Three Principles of Water Flow in Soils

NASA Astrophysics Data System (ADS)

Guo, L.; Lin, H.

2016-12-01

Knowledge of water flow in soils is crucial to understanding terrestrial hydrological cycle, surface energy balance, biogeochemical dynamics, ecosystem services, contaminant transport, and many other Critical Zone processes. However, due to the complex and dynamic nature of non-uniform flow, reconstruction and prediction of water flow in natural soils remain challenging. This study synthesizes three principles of water flow in soils that can improve modeling water flow in soils of various complexity. The first principle, known as the Darcy's law, came to light in the 19th century and suggested a linear relationship between water flux density and hydraulic gradient, which was modified by Buckingham for unsaturated soils. Combining mass balance and the Buckingham-Darcy's law, L.A. Richards quantitatively described soil water change with space and time, i.e., Richards equation. The second principle was proposed by L.A. Richards in the 20th century, which described the minimum pressure potential needed to overcome surface tension of fluid and initiate water flow through soil-air interface. This study extends this principle to encompass soil hydrologic phenomena related to varied interfaces and microscopic features and provides a more cohesive explanation of hysteresis, hydrophobicity, and threshold behavior when water moves through layered soils. The third principle is emerging in the 21st century, which highlights the complex and evolving flow networks embedded in heterogeneous soils. This principle is summarized as: Water moves non-uniformly in natural soils with a dual-flow regime, i.e., it follows the least-resistant or preferred paths when "pushed" (e.g., by storms) or "attracted" (e.g., by plants) or "restricted" (e.g., by bedrock), but moves diffusively into the matrix when "relaxed" (e.g., at rest) or "touched" (e.g., adsorption). The first principle is a macroscopic view of steady-state water flow, the second principle is a microscopic view of interface-based dynamics of water flow, and the third principle combines macroscopic and microscopic consideration to explain a mosaic-like flow regime in soils. Integration of above principles can advance flow theory, measurement, and modeling and can improve management of soil and water resources.

Submonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics

DOE PAGES

Li, Wei; Huang, Li; Evans, James W.; ...

2016-04-11

Epitaxial growth of Ag on Fe(100) and postdeposition relaxation have been studied in several experiments. We provide a first-principles density functional theory analysis of key adatom interaction energies and diffusion barriers controlling growth and relaxation kinetics for the submonolayer regime, as these have not been assessed previously. A cluster expansion approach is used to obtain an extensive set of conventional lateral interactions between adatoms on fourfold hollow adsorption sites. We find robust oscillatory decay of pair interactions with increasing separation, and of trio interactions with increasing perimeter length. First- and second-nearest-neighbor pair interactions, as well as compact linear and bentmore » trio interactions, dominate. The adatom terrace diffusion barrier is estimated to be E d ≈ 0.39 eV. We also provide a limited analysis of unconventional interactions for which one adatom is at the bridge-site transition state for hopping and one or more others are at fourfold hollow sites. Furthermore, energy barriers for diffusion along island edges can be determined with the aid of both conventional and unconventional interactions.« less

Hybrid improper ferroelectricity in Ruddlesden-Popper Ca{sub 3}(Ti,Mn){sub 2}O{sub 7} ceramics

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

Liu, X. Q., E-mail: xqliu@zju.edu.cn, E-mail: xmchen59@zju.edu.cn; Wu, J. W.; Shi, X. X.

2015-05-18

The hybrid improper ferroelectricity (HIF) has been proposed as a promising way to create multiferroic materials with strong magnetoelectric coupling by the first-principle calculation, and the experimental evidences of HIF in Ruddlesden-Poper Ca{sub 3}(Ti{sub 1−x}Mn{sub x}){sub 2}O{sub 7} (x = 0, 0.05, 0.1, and 0.15) ceramics have been shown in the present work. The room temperature ferroelectric hysteresis loops are observed in these ceramics, and a polar orthorhombic structure with two oxygen tilting modes has been confirmed by the X-ray powder diffraction. A first-order phase transition around 1100 K in Ca{sub 3}Ti{sub 2}O{sub 7} was evidenced, and the temperatures of phase transitions decreasemore » linearly with increasing of the contents of Mn{sup 4+} ions. Based on the result of first-principle calculations, the polarization should be reversed by switching through the mediated Amam phase in Ca{sub 3}Ti{sub 2}O{sub 7} ceramics.« less

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

Dahl, P.F.

This year, 1992, marks the 65th anniversary of the publication of Rolf Wideroe`s doctoral dissertation. In it, he described not only the operating principles of the betatron, but also a working model of the first linear accelerator, constructed according to his own design. The latter, a resonance accelerator, gave Ernest Lawrence the idea for his cyclotron. Since Wideroe and his accelerator initiatives may not be very familiar to today`s accelerator physicists, the following is a brief recapitulation of the man and his work.

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

Dahl, P.F.

This year, 1992, marks the 65th anniversary of the publication of Rolf Wideroe's doctoral dissertation. In it, he described not only the operating principles of the betatron, but also a working model of the first linear accelerator, constructed according to his own design. The latter, a resonance accelerator, gave Ernest Lawrence the idea for his cyclotron. Since Wideroe and his accelerator initiatives may not be very familiar to today's accelerator physicists, the following is a brief recapitulation of the man and his work.

Linear Separability in Categorisation and Inference: A Test of the Johnson-Laird Falsity Model

DTIC Science & Technology

2014-01-01

psychology ; the tendency for people to incorrectly answer problems such as: Only one statement about a hand of cards is true: (1). There is a King or...Susannah Whitney holds a PhD in Psychology from the University of Queensland, and a First Class Honours degree in Psychology from the University of...Newcastle. She has been employed as a Cognitive Scientist at DSTO since February 2007. Her research interests include the psychological principles

Perception of linear acceleration in weightlessness

NASA Technical Reports Server (NTRS)

Arrott, Anthony P.; Young, Laurence R.; Merfeld, Daniel M.

1991-01-01

Tests of the perception and use of linear acceleration sensory information were performed on the science crews of the Spacelab 1 (SL-1) and D-1 missions using linear 'sleds' in-flight (D-1) and pre-post flight. The time delay between the acceleration step stimulus and the subjective response was consistently reduced during weightlessness, but was neither statistically significant nor of functional importance. Increased variability of responses when going from one environment to the other was apparent from measurements on the first day of the mission and in the first days post-flight. Subjective reports of perceived motion during sinusoidal oscillation in weightlessness were qualitatively similar to reports on earth. In a closed-loop motion nulling task, enhanced performance was observed post-flight in all crewmembers tested in the Y or Z axes.

Perception of linear acceleration in weightlessness

NASA Technical Reports Server (NTRS)

Arrott, A. P.; Young, L. R.; Merfeld, D. M.

1990-01-01

Tests of the perception and use of linear acceleration sensory information were performed on the science crews of the Spacelab 1 (SL-1) and D-1 missions using linear "sleds" in-flight (D-1) and pre-post flight. The time delay between the acceleration step stimulus and the subjective response was consistently reduced during weightlessness, but was neither statistically significant nor of functional importance. Increased variability of responses when going from one environment to the other was apparent from measurements on the first day of the mission and in the first days post-flight. Subjective reports of perceived motion during sinusoidal oscillation in weightlessness were qualitatively similar to reports on earth. In a closed-loop motion nulling task, enhanced performance was observed post-flight in all crewmembers tested in the Y or Z axes.

Tunnel current across linear homocatenated germanium chains

NASA Astrophysics Data System (ADS)

Matsuura, Yukihito

2014-01-01

The electronic transport properties of germanium oligomers catenating into linear chains (linear Ge chains) have been theoretically studied using first principle methods. The conduction mechanism of a Ge chain sandwiched between gold electrodes was analyzed based on the density of states and the eigenstates of the molecule in a two-probe environment. Like that of silicon chains (Si chains), the highest occupied molecular orbital of Ge chains contains the extended σ-conjugation of Ge 4p orbitals at energy levels close to the Fermi level; this is in contrast to the electronic properties of linear carbon chains. Furthermore, the conductance of a Ge chain is expected to decrease exponentially with molecular length L. The decay constant β, which is defined as e-βL, of a Ge chain is similar to that of a Si chain, whereas the conductance of the Ge chains is higher than that of Si chains even though the Ge-Ge bond length is longer than the Si-Si bond length.

The Mental Capacity Act 1: advance decisions.

PubMed

Lynch, Teresa

This is the first of a two-part unit on the Mental Capacity Act 2005. Part 1 outlines the act's key principles and implications. Healthcare professionals' responsibilities are examined in relation to advance decisions.

First-Principles Correlated Approach to the Normal State of Strontium Ruthenate

PubMed Central

Acharya, S.; Laad, M. S.; Dey, Dibyendu; Maitra, T.; Taraphder, A.

2017-01-01

The interplay between multiple bands, sizable multi-band electronic correlations and strong spin-orbit coupling may conspire in selecting a rather unusual unconventional pairing symmetry in layered Sr2RuO4. This mandates a detailed revisit of the normal state and, in particular, the T-dependent incoherence-coherence crossover. Using a modern first-principles correlated view, we study this issue in the actual structure of Sr2RuO4 and present a unified and quantitative description of a range of unusual physical responses in the normal state. Armed with these, we propose that a new and important element, that of dominant multi-orbital charge fluctuations in a Hund’s metal, may be a primary pair glue for unconventional superconductivity. Thereby we establish a connection between the normal state responses and superconductivity in this system. PMID:28220879

Atomistic properties of γ uranium.

PubMed

Beeler, Benjamin; Deo, Chaitanya; Baskes, Michael; Okuniewski, Maria

2012-02-22

The properties of the body-centered cubic γ phase of uranium (U) are calculated using atomistic simulations. First, a modified embedded-atom method interatomic potential is developed for the high temperature body-centered cubic (γ) phase of U. This phase is stable only at high temperatures and is thus relatively inaccessible to first principles calculations and room temperature experiments. Using this potential, equilibrium volume and elastic constants are calculated at 0 K and found to be in close agreement with previous first principles calculations. Further, the melting point, heat capacity, enthalpy of fusion, thermal expansion and volume change upon melting are calculated and found to be in reasonable agreement with experiment. The low temperature mechanical instability of γ U is correctly predicted and investigated as a function of pressure. The mechanical instability is suppressed at pressures greater than 17.2 GPa. The vacancy formation energy is analyzed as a function of pressure and shows a linear trend, allowing for the calculation of the extrapolated zero pressure vacancy formation energy. Finally, the self-defect formation energy is analyzed as a function of temperature. This is the first atomistic calculation of γ U properties above 0 K with interatomic potentials.

Atomistic properties of γ uranium

NASA Astrophysics Data System (ADS)

Beeler, Benjamin; Deo, Chaitanya; Baskes, Michael; Okuniewski, Maria

2012-02-01

The properties of the body-centered cubic γ phase of uranium (U) are calculated using atomistic simulations. First, a modified embedded-atom method interatomic potential is developed for the high temperature body-centered cubic (γ) phase of U. This phase is stable only at high temperatures and is thus relatively inaccessible to first principles calculations and room temperature experiments. Using this potential, equilibrium volume and elastic constants are calculated at 0 K and found to be in close agreement with previous first principles calculations. Further, the melting point, heat capacity, enthalpy of fusion, thermal expansion and volume change upon melting are calculated and found to be in reasonable agreement with experiment. The low temperature mechanical instability of γ U is correctly predicted and investigated as a function of pressure. The mechanical instability is suppressed at pressures greater than 17.2 GPa. The vacancy formation energy is analyzed as a function of pressure and shows a linear trend, allowing for the calculation of the extrapolated zero pressure vacancy formation energy. Finally, the self-defect formation energy is analyzed as a function of temperature. This is the first atomistic calculation of γ U properties above 0 K with interatomic potentials.

First-Principles Calculations of Current-Induced Spin-Transfer Torques in Magnetic Domain Walls

NASA Astrophysics Data System (ADS)

Tang, Ling; Xu, Zhijun; Yang, Zejin

2013-05-01

Current-induced spin-transfer torques (STTs) have been studied in Fe, Co and Ni domain walls (DWs) by the method based on the first-principles noncollinear calculations of scattering wavefunctions expanded in the tight-binding linearized muffin-tin orbital (TB-LMTO) basis. The results show that the out-of-plane component of nonadiabatic STT in Fe DW has localized form, which is in contrast to the typical nonlocal oscillating nonadiabatic torques obtained in Co and Ni DWs. Meanwhile, the degree of nonadiabaticity in STT is also much greater for Fe DW. Further, our results demonstrate that compared to the well-known first-order nonadiabatic STT, the torque in the third-order spatial derivative of local spin can better describe the distribution of localized nonadiabatic STT in Fe DW. The dynamics of local spin driven by this third-order torques in Fe DW have been investigated by the Landau-Lifshitz-Gilbert (LLG) equation. The calculated results show that with the same amplitude of STTs the DW velocity induced by this third-order term is about half of the wall speed for the case of the first-order nonadiabatic STT.

Extension to linear dynamics for hybrid stress finite element formulation based on additional displacements

NASA Astrophysics Data System (ADS)

Sumihara, K.

Based upon legitimate variational principles, one microscopic-macroscopic finite element formulation for linear dynamics is presented by Hybrid Stress Finite Element Method. The microscopic application of Geometric Perturbation introduced by Pian and the introduction of infinitesimal limit core element (Baby Element) have been consistently combined according to the flexible and inherent interpretation of the legitimate variational principles initially originated by Pian and Tong. The conceptual development based upon Hybrid Finite Element Method is extended to linear dynamics with the introduction of physically meaningful higher modes.

Online Disclosure of University Social Responsibility: A Comparative Study of Public and Private US Universities

ERIC Educational Resources Information Center

Garde Sánchez, Raquel; Rodríguez Bolívar, Manuel Pedro; López-Hernández, Antonio M.

2013-01-01

Public and private universities tasked with incorporating principles of social responsibility (SR) into their activities face the multiple challenges of addressing expectations of diverse stakeholders, establishing mechanisms for dialogue, and achieving greater information transparency. This article has two goals: first, to analyze whether SR has…

Response to Intervention: Principles and Strategies for Effective Practice

ERIC Educational Resources Information Center

Brown-Chidsey, Rachel; Steege, Mark W.

2005-01-01

Meeting a key need, this is the first comprehensive guide to implementing a schoolwide response to intervention (RTI) program. The book is geared to helping practitioners understand and respond to No Child Left Behind and to the new special education eligibility guidelines outlined in IDEIA 2004. Presented are the theoretical and empirical…

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.

Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

DOE PAGES

Li, Guo; Rangel, Tonatiuh; Liu, Zhen -Fei; ...

2016-03-24

Using density functional theory (DFT) with van der Waals functionals, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously-studied monomeric phases. Moreover, using a model based on many-body perturbation theory within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. As a result, we find that, independent of coverage, the HOMO energy of the linear chain phase ismore » lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy.« less

Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

NASA Astrophysics Data System (ADS)

Li, Guo; Rangel, Tonatiuh; Liu, Zhen-Fei; Cooper, Valentino R.; Neaton, Jeffrey B.

2016-03-01

Using density functional theory (DFT) with a van der Waals density functional, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously studied monomeric phases. Moreover, using a model, which includes nonlocal polarization effects from the substrate and the neighboring molecules and incorporates many-body perturbation theory calculations within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. We find that, independent of coverage, the HOMO energy of the linear chain phase is lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and x-ray photoelectron spectroscopy.

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.

First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

NASA Astrophysics Data System (ADS)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, Rabah

2017-12-01

In this work, the structural, electronic and optical properties of fluoroperovskite ABF3 (A = K, Na; B = Mg, Zn) were studied using two different approaches: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation features such as the lattice constant, bulk modulus and its pressure derivative are reported. The ground state properties of these compounds such as the equilibrium lattice constant and the bulk modulus are in good agreement with the experimental results. The first principles calculations were performed to study the electronic structures of ABF3(A = K, Na; B = Mg, Zn) compounds and the results indicated that these four compounds are indirect band gap insulators. The optical properties are analysed and the source of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 25 eV have also been reported and discussed.

The strain induced band gap modulation from narrow gap semiconductor to half-metal on Ti{sub 2}CrGe: A first principles study

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

Li, Jia, E-mail: jiali@hebut.edu.cn; Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300401; Zhang, Zhidong

The Heusler alloy Ti{sub 2}CrGe is a stable L2{sub 1} phase with antiferromagnetic ordering. With band-gap energy (∼ 0.18 eV) obtained from a first-principles calculation, it belongs to the group of narrow band gap semiconductor. The band-gap energy decreases with increasing lattice compression and disappears until a strain of −5%; moreover, gap contraction only occurs in the spin-down states, leading to half-metallic character at the −5% strain. The Ti{sub 1}, Ti{sub 2}, and Cr moments all exhibit linear changes in behavior within strains of −5%– +5%. Nevertheless, the total zero moment is robust for these strains. The imaginary part ofmore » the dielectric function for both up and down spin states shows a clear onset energy, indicating a corresponding electronic gap for the two spin channels.« less

Shot noise in parallel atomic wires from first principles

NASA Astrophysics Data System (ADS)

Lagerqvist, Johan; Chen, Yu-Chang; di Ventra, Massimiliano

2003-03-01

We report first-principles calculations of shot noise in two parallel carbon atomic wires as a function of the wires separation and length. The calculations have been performed with a novel field-theoretic approach to calculate shot noise [1] in terms of the single-particle wavefunctions obtained with density-functional theory.[2] We find that current fluctuations are a non-linear function of the distance between the wires and can be suppressed at wires separations small compared to the independent-wire distance. We discuss these results in terms of the coherence effects between the wires and the interference effects at the contacts. Work supported in part by NSF, Carilion Biomedical Institute and ACS-Petroleum Research Fund. [1] Y.-C. Chen and M. Di Ventra, submitted. [2] N.D. Lang, Phys. Rev. B 52, 5335 (1995); M. Di Ventra and N.D. Lang, Phys. Rev. B 65, 045402 (2002); Z. Yang, A. Tackett and M. Di Ventra, Phys. Rev. B 66, 041405 (2002).

First-principles photoemission spectroscopy in DNA and RNA nucleobases from Koopmans-compliant functionals

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Marzari, Nicola

The determination of spectral properties of the DNA and RNA nucleobases from first principles can provide theoretical interpretation for experimental data, but requires complex electronic-structure formulations that fall outside the domain of applicability of common approaches such as density-functional theory. In this work, we show that Koopmans-compliant functionals, constructed to enforce piecewise linearity in energy functionals with respect to fractional occupation-i.e., with respect to charged excitations-can predict not only frontier ionization potentials and electron affinities of the nucleobases with accuracy comparable or superior with that of many-body perturbation theory and high-accuracy quantum chemistry methods, but also the molecular photoemission spectra are shown to be in excellent agreement with experimental ultraviolet photoemsision spectroscopy data. The results highlight the role of Koopmans-compliant functionals as accurate and inexpensive quasiparticle approximations to the spectral potential, which transform DFT into a novel dynamical formalism where electronic properties, and not only total energies, can be correctly accounted for.

The response of multidegree-of-freedom systems with quadratic non-linearities to a harmonic parametric resonance

NASA Astrophysics Data System (ADS)

Nayfeh, A. H.

1983-09-01

An analysis is presented of the response of multidegree-of-freedom systems with quadratic non-linearities to a harmonic parametric excitation in the presence of an internal resonance of the combination type ω3 ≈ ω2 + ω1, where the ωn are the linear natural frequencies of the systems. In the case of a fundamental resonance of the third mode (i.e., Ω ≈ω 3, where Ω is the frequency of the excitation), one can identify two critical values ζ 1 and ζ 2, where ζ 2 ⩾ ζ 1, of the amplitude F of the excitation. The value F = ζ2 corresponds to the transition from stable to unstable solutions. When F < ζ1, the motion decays to zero according to both linear and non-linear theories. When F > ζ2, the motion grows exponentially with time according to the linear theory but the non-linearity limits the motion to a finite amplitude steady state. The amplitude of the third mode, which is directly excited, is independent of F, whereas the amplitudes of the first and second modes, which are indirectly excited through the internal resonance, are functions of F. When ζ1 ⩽ F ⩽ ζ2, the motion decays or achieves a finite amplitude steady state depending on the initial conditions according to the non-linear theory, whereas it decays to zero according to the linear theory. This is an example of subcritical instability. In the case of a fundamental resonance of either the first or second mode, the trivial response is the only possible steady state. When F ⩽ ζ2, the motion decays to zero according to both linear and non-linear theories. When F > ζ2, the motion grows exponentially with time according to the linear theory but it is aperiodic according to the non-linear theory. Experiments are being planned to check these theoretical results.

On Large Time Behavior and Selection Principle for a Diffusive Carr-Penrose Model

NASA Astrophysics Data System (ADS)

Conlon, Joseph G.; Dabkowski, Michael; Wu, Jingchen

2016-04-01

This paper is concerned with the study of a diffusive perturbation of the linear LSW model introduced by Carr and Penrose. A main subject of interest is to understand how the presence of diffusion acts as a selection principle, which singles out a particular self-similar solution of the linear LSW model as determining the large time behavior of the diffusive model. A selection principle is rigorously proven for a model which is a semiclassical approximation to the diffusive model. Upper bounds on the rate of coarsening are also obtained for the full diffusive model.

A simplified approach to quasi-linear viscoelastic modeling

PubMed Central

Nekouzadeh, Ali; Pryse, Kenneth M.; Elson, Elliot L.; Genin, Guy M.

2007-01-01

The fitting of quasi-linear viscoelastic (QLV) constitutive models to material data often involves somewhat cumbersome numerical convolution. A new approach to treating quasi-linearity in one dimension is described and applied to characterize the behavior of reconstituted collagen. This approach is based on a new principle for including nonlinearity and requires considerably less computation than other comparable models for both model calibration and response prediction, especially for smoothly applied stretching. Additionally, the approach allows relaxation to adapt with the strain history. The modeling approach is demonstrated through tests on pure reconstituted collagen. Sequences of “ramp-and-hold” stretching tests were applied to rectangular collagen specimens. The relaxation force data from the “hold” was used to calibrate a new “adaptive QLV model” and several models from literature, and the force data from the “ramp” was used to check the accuracy of model predictions. Additionally, the ability of the models to predict the force response on a reloading of the specimen was assessed. The “adaptive QLV model” based on this new approach predicts collagen behavior comparably to or better than existing models, with much less computation. PMID:17499254

Design of general apochromatic drift-quadrupole beam lines

NASA Astrophysics Data System (ADS)

Lindstrøm, C. A.; Adli, E.

2016-07-01

Chromatic errors are normally corrected using sextupoles in regions of large dispersion. In low emittance linear accelerators, use of sextupoles can be challenging. Apochromatic focusing is a lesser-known alternative approach, whereby chromatic errors of Twiss parameters are corrected without the use of sextupoles, and has consequently been subject to renewed interest in advanced linear accelerator research. Proof of principle designs were first established by Montague and Ruggiero and developed more recently by Balandin et al. We describe a general method for designing drift-quadrupole beam lines of arbitrary order in apochromatic correction, including analytic expressions for emittance growth and other merit functions. Worked examples are shown for plasma wakefield accelerator staging optics and for a simple final focus system.

Kinetics of the chiral phase transition in a linear σ model

NASA Astrophysics Data System (ADS)

Wesp, Christian; van Hees, Hendrik; Meistrenko, Alex; Greiner, Carsten

2018-02-01

We study the dynamics of the chiral phase transition in a linear quark-meson σ model using a novel approach based on semiclassical wave-particle duality. The quarks are treated as test particles in a Monte Carlo simulation of elastic collisions and the coupling to the σ meson, which is treated as a classical field, via a kinetic approach motivated by wave-particle duality. The exchange of energy and momentum between particles and fields is described in terms of appropriate Gaussian wave packets. It has been demonstrated that energy-momentum conservation and the principle of detailed balance are fulfilled, and that the dynamics leads to the correct equilibrium limit. First schematic studies of the dynamics of matter produced in heavy-ion collisions are presented.

Consistent Quantum Theory

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2001-11-01

Quantum mechanics is one of the most fundamental yet difficult subjects in physics. Nonrelativistic quantum theory is presented here in a clear and systematic fashion, integrating Born's probabilistic interpretation with Schrödinger dynamics. Basic quantum principles are illustrated with simple examples requiring no mathematics beyond linear algebra and elementary probability theory. The quantum measurement process is consistently analyzed using fundamental quantum principles without referring to measurement. These same principles are used to resolve several of the paradoxes that have long perplexed physicists, including the double slit and Schrödinger's cat. The consistent histories formalism used here was first introduced by the author, and extended by M. Gell-Mann, J. Hartle and R. Omnès. Essential for researchers yet accessible to advanced undergraduate students in physics, chemistry, mathematics, and computer science, this book is supplementary to standard textbooks. It will also be of interest to physicists and philosophers working on the foundations of quantum mechanics. Comprehensive account Written by one of the main figures in the field Paperback edition of successful work on philosophy of quantum mechanics

Detection principle of gravitational wave detectors

NASA Astrophysics Data System (ADS)

Congedo, Giuseppe

With the first two detections in late 2015, astrophysics has officially entered into the new era of gravitational wave (GW) observations. Since then, much has been going on in the field with a lot of work focusing on the observations and implications for astrophysics and tests of general relativity in the strong regime. However, much less is understood about how gravitational detectors really work at their fundamental level. For decades, the response to incoming signals has been customarily calculated using the very same physical principle, which has proved so successful in the first detections. In this paper, we review the physical principle that is behind such a detection at the very fundamental level, and we try to highlight the peculiar subtleties that make it so hard in practice. We will then mention how detectors are built starting from this fundamental measurement element.

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.

Linear and ultrafast nonlinear plasmonics of single nano-objects

NASA Astrophysics Data System (ADS)

Crut, Aurélien; Maioli, Paolo; Vallée, Fabrice; Del Fatti, Natalia

2017-03-01

Single-particle optical investigations have greatly improved our understanding of the fundamental properties of nano-objects, avoiding the spurious inhomogeneous effects that affect ensemble experiments. Correlation with high-resolution imaging techniques providing morphological information (e.g. electron microscopy) allows a quantitative interpretation of the optical measurements by means of analytical models and numerical simulations. In this topical review, we first briefly recall the principles underlying some of the most commonly used single-particle optical techniques: near-field, dark-field, spatial modulation and photothermal microscopies/spectroscopies. We then focus on the quantitative investigation of the surface plasmon resonance (SPR) of metallic nano-objects using linear and ultrafast optical techniques. While measured SPR positions and spectral areas are found in good agreement with predictions based on Maxwell’s equations, SPR widths are strongly influenced by quantum confinement (or, from a classical standpoint, surface-induced electron scattering) and, for small nano-objects, cannot be reproduced using the dielectric functions of bulk materials. Linear measurements on single nano-objects (silver nanospheres and gold nanorods) allow a quantification of the size and geometry dependences of these effects in confined metals. Addressing the ultrafast response of an individual nano-object is also a powerful tool to elucidate the physical mechanisms at the origin of their optical nonlinearities, and their electronic, vibrational and thermal relaxation processes. Experimental investigations of the dynamical response of gold nanorods are shown to be quantitatively modeled in terms of modifications of the metal dielectric function enhanced by plasmonic effects. Ultrafast spectroscopy can also be exploited to unveil hidden physical properties of more complex nanosystems. In this context, two-color femtosecond pump-probe experiments performed on individual bimetallic heterodimers are discussed in the last part of the review, demonstrating the existence of Fano interferences in the optical absorption of a gold nanoparticle under the influence of a nearby silver one.

Visual aftereffects and sensory nonlinearities from a single statistical framework

PubMed Central

Laparra, Valero; Malo, Jesús

2015-01-01

When adapted to a particular scenery our senses may fool us: colors are misinterpreted, certain spatial patterns seem to fade out, and static objects appear to move in reverse. A mere empirical description of the mechanisms tuned to color, texture, and motion may tell us where these visual illusions come from. However, such empirical models of gain control do not explain why these mechanisms work in this apparently dysfunctional manner. Current normative explanations of aftereffects based on scene statistics derive gain changes by (1) invoking decorrelation and linear manifold matching/equalization, or (2) using nonlinear divisive normalization obtained from parametric scene models. These principled approaches have different drawbacks: the first is not compatible with the known saturation nonlinearities in the sensors and it cannot fully accomplish information maximization due to its linear nature. In the second, gain change is almost determined a priori by the assumed parametric image model linked to divisive normalization. In this study we show that both the response changes that lead to aftereffects and the nonlinear behavior can be simultaneously derived from a single statistical framework: the Sequential Principal Curves Analysis (SPCA). As opposed to mechanistic models, SPCA is not intended to describe how physiological sensors work, but it is focused on explaining why they behave as they do. Nonparametric SPCA has two key advantages as a normative model of adaptation: (i) it is better than linear techniques as it is a flexible equalization that can be tuned for more sensible criteria other than plain decorrelation (either full information maximization or error minimization); and (ii) it makes no a priori functional assumption regarding the nonlinearity, so the saturations emerge directly from the scene data and the goal (and not from the assumed function). It turns out that the optimal responses derived from these more sensible criteria and SPCA are consistent with dysfunctional behaviors such as aftereffects. PMID:26528165

The meaning of the EPSRC principles of robotics

NASA Astrophysics Data System (ADS)

Bryson, Joanna J.

2017-04-01

In revisiting the Principles of Robotics (as we do in this special issue), it is important to carefully consider their full meaning - their history, the intentions behind them, and their actual societal impact to date. Here I address first the meaning of the document as a whole, then of its constituent parts. Further, I describe the nature of policy, and use the Principles as a case study to discuss how government and academia can interact in constructing policy. I defend the Principles and their main themes: that commercially manufactured robots should not be responsible parties under the law, and that users should not be deceived about robots' capacities or moral status. This perspective allows for the incorporation of robots immediately into UK society and law - the objective of the Principles. The Principles were not designed for every conceivable robot, but rather serve in part as design specifications for robots to be incorporated as legal products into British society.

A first-principles core-level XPS study on the boron impurities in germanium crystal

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

Yamauchi, Jun; Yoshimoto, Yoshihide; Suwa, Yuji

2013-12-04

We systematically investigated the x-ray photoelectron spectroscopy (XPS) core-level shifts and formation energies of boron defects in germanium crystals and compared the results to those in silicon crystals. Both for XPS core-level shifts and formation energies, relationship between defects in Si and Ge is roughly linear. From the similarity in the formation energy, it is expected that the exotic clusters like icosahedral B12 exist in Ge as well as in Si.

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.

Modulational stability of periodic solutions of the Kuramoto-Sivaskinsky equation

NASA Technical Reports Server (NTRS)

Papageorgiou, Demetrios T.; Papanicolaou, George C.; Smyrlis, Yiorgos S.

1993-01-01

We study the long-wave, modulational, stability of steady periodic solutions of the Kuramoto-Sivashinsky equation. The analysis is fully nonlinear at first, and can in principle be carried out to all orders in the small parameter, which is the ratio of the spatial period to a characteristic length of the envelope perturbations. In the linearized regime, we recover a high-order version of the results of Frisch, She, and Thual, which shows that the periodic waves are much more stable than previously expected.

ATCA for Machines-- Advanced Telecommunications Computing Architecture

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

Larsen, R.S.; /SLAC

2008-04-22

The Advanced Telecommunications Computing Architecture is a new industry open standard for electronics instrument modules and shelves being evaluated for the International Linear Collider (ILC). It is the first industrial standard designed for High Availability (HA). ILC availability simulations have shown clearly that the capabilities of ATCA are needed in order to achieve acceptable integrated luminosity. The ATCA architecture looks attractive for beam instruments and detector applications as well. This paper provides an overview of ongoing R&D including application of HA principles to power electronics systems.

Using Advanced Analysis Approaches to Complete Long-Term Evaluations of Natural Attenuation Processes on the Remediation of Dissolved Chlorinated Solvent Contamination

DTIC Science & Technology

2008-10-01

and UTCHEM (Clement et al., 1998). While all four of these software packages use conservation of mass as the basic principle for tracking NAPL...simulate dissolution of a single NAPL component. UTCHEM can be used to simulate dissolution of a multiple NAPL components using either linear or first...parameters. No UTCHEM a/ 3D model, general purpose NAPL simulator. Yes Virulo a/ Probabilistic model for predicting leaching of viruses in unsaturated

Flood Nowcasting With Linear Catchment Models, Radar and Kalman Filters

NASA Astrophysics Data System (ADS)

Pegram, Geoff; Sinclair, Scott

A pilot study using real time rainfall data as input to a parsimonious linear distributed flood forecasting model is presented. The aim of the study is to deliver an operational system capable of producing flood forecasts, in real time, for the Mgeni and Mlazi catchments near the city of Durban in South Africa. The forecasts can be made at time steps which are of the order of a fraction of the catchment response time. To this end, the model is formulated in Finite Difference form in an equation similar to an Auto Regressive Moving Average (ARMA) model; it is this formulation which provides the required computational efficiency. The ARMA equation is a discretely coincident form of the State-Space equations that govern the response of an arrangement of linear reservoirs. This results in a functional relationship between the reservoir response con- stants and the ARMA coefficients, which guarantees stationarity of the ARMA model. Input to the model is a combined "Best Estimate" spatial rainfall field, derived from a combination of weather RADAR and Satellite rainfield estimates with point rain- fall given by a network of telemetering raingauges. Several strategies are employed to overcome the uncertainties associated with forecasting. Principle among these are the use of optimal (double Kalman) filtering techniques to update the model states and parameters in response to current streamflow observations and the application of short term forecasting techniques to provide future estimates of the rainfield as input to the model.

Theory of magnetoelectric response in Co4Nb2O9

NASA Astrophysics Data System (ADS)

Yanagi, Yuki; Hayami, Satoru; Kusunose, Hiroaki

2018-05-01

The mechanism of the observed novel magnetoelectric effects in Co4Nb2O9 is addressed by calculating the magnetoelectric tensor of the realistic effective model derived from the first principles calculation. The obtained magnetic-field angle dependence of the electric polarization qualitatively reproduces the experimental result. It is shown that the orbital contribution dominates the magnetoelectric response and the angle dependence can be understood by the first order perturbation with respect to the spin-orbit coupling.

Linear response of entanglement entropy from holography

NASA Astrophysics Data System (ADS)

Lokhande, Sagar F.; Oling, Gerben W. J.; Pedraza, Juan F.

2017-10-01

For time-independent excited states in conformal field theories, the entanglement entropy of small subsystems satisfies a `first law'-like relation, in which the change in entanglement is proportional to the energy within the entangling region. Such a law holds for time-dependent scenarios as long as the state is perturbatively close to the vacuum, but is not expected otherwise. In this paper we use holography to investigate the spread of entanglement entropy for unitary evolutions of special physical interest, the so-called global quenches. We model these using AdS-Vaidya geometries. We find that the first law of entanglement is replaced by a linear response relation, in which the energy density takes the role of the source and is integrated against a time-dependent kernel with compact support. For adiabatic quenches the standard first law is recovered, while for rapid quenches the linear response includes an extra term that encodes the process of thermalization. This extra term has properties that resemble a time-dependent `relative entropy'. We propose that this quantity serves as a useful order parameter to characterize far-from-equilibrium excited states. We illustrate our findings with concrete examples, including generic power-law and periodically driven quenches.

Experimental Determination of Linear Dynamics of Two-Spool Turbojet Engines

NASA Technical Reports Server (NTRS)

Novik, David; Heppler, Herbert

1954-01-01

Transfer functions descriptive of the response of most engine variables were determined from transient data that were obtained from approximate step inputs in fuel flow and in exhaust-nozzle area. The speed responses of both spools to fuel flow and to turbine-inlet temperature appeared as identical first-order lags. Response to exhaust-nozzle area was characterized by a first-order lag response of the outer-spool speed, accompanied by virtually no change in inner-spool speed.

Selected Application of Response-to-Intervention Principles in College Courses: Possibilities and Limitations

ERIC Educational Resources Information Center

Blondin, Carolyn A.; Voils, Kyle; Galyon, Charles E.; Williams, Robert L.

2015-01-01

Concepts from the Response-to-Intervention (RTI) Model were used to promote a successful course outcome for students at risk for making low grades in an entry-level college course. The first exam served as a universal screener to identify students who could potentially benefit from RTI assistance. The researchers developed a tiered coaching…

Establishment and reliability evaluation of the design space for HPLC analysis of six alkaloids in Coptis chinensis (Huanglian) using Bayesian approach.

PubMed

Dai, Sheng-Yun; Xu, Bing; Zhang, Yi; Li, Jian-Yu; Sun, Fei; Shi, Xin-Yuan; Qiao, Yan-Jiang

2016-09-01

Coptis chinensis (Huanglian) is a commonly used traditional Chinese medicine (TCM) herb and alkaloids are the most important chemical constituents in it. In the present study, an isocratic reverse phase high performance liquid chromatography (RP-HPLC) method allowing the separation of six alkaloids in Huanglian was for the first time developed under the quality by design (QbD) principles. First, five chromatographic parameters were identified to construct a Plackett-Burman experimental design. The critical resolution, analysis time, and peak width were responses modeled by multivariate linear regression. The results showed that the percentage of acetonitrile, concentration of sodium dodecyl sulfate, and concentration of potassium phosphate monobasic were statistically significant parameters (P < 0.05). Then, the Box-Behnken experimental design was applied to further evaluate the interactions between the three parameters on selected responses. Full quadratic models were built and used to establish the analytical design space. Moreover, the reliability of design space was estimated by the Bayesian posterior predictive distribution. The optimal separation was predicted at 40% acetonitrile, 1.7 g·mL(-1) of sodium dodecyl sulfate and 0.03 mol·mL(-1) of potassium phosphate monobasic. Finally, the accuracy profile methodology was used to validate the established HPLC method. The results demonstrated that the QbD concept could be efficiently used to develop a robust RP-HPLC analytical method for Huanglian. Copyright © 2016 China Pharmaceutical University. Published by Elsevier B.V. All rights reserved.

The ethics of promulgating principles of research ethics: the problem of diversion effects

PubMed Central

Wertheimer, Alan

2015-01-01

There is an important distinction between ethical standards for the conduct of research with human subjects and the ethics of promulgating principles of research ethics. Those who promulgate ethical standards for the conduct of research have an ethical responsibility to consider the consequences to which those promulgations give rise. In particular, they must consider whether their promulgations will give researchers incentives not to conduct research or not to conduct research in locales in which participants would benefit from participation. I first show how such ‘diversion effects’ are possible and then examine four principles of research ethics in that light. I then consider several objections to the argument that those who promulgate principles of research ethics should consider diversion effects. PMID:25937934

Seasonal hydrologic responses to climate change in the Pacific Northwest

NASA Astrophysics Data System (ADS)

Vano, Julie A.; Nijssen, Bart; Lettenmaier, Dennis P.

2015-04-01

Increased temperatures and changes in precipitation will result in fundamental changes in the seasonal distribution of streamflow in the Pacific Northwest and will have serious implications for water resources management. To better understand local impacts of regional climate change, we conducted model experiments to determine hydrologic sensitivities of annual, seasonal, and monthly runoff to imposed annual and seasonal changes in precipitation and temperature. We used the Variable Infiltration Capacity (VIC) land-surface hydrology model applied at 1/16° latitude-longitude spatial resolution over the Pacific Northwest (PNW), a scale sufficient to support analyses at the hydrologic unit code eight (HUC-8) basin level. These experiments resolve the spatial character of the sensitivity of future water supply to precipitation and temperature changes by identifying the seasons and locations where climate change will have the biggest impact on runoff. The PNW exhibited a diversity of responses, where transitional (intermediate elevation) watersheds experience the greatest seasonal shifts in runoff in response to cool season warming. We also developed a methodology that uses these hydrologic sensitivities as basin-specific transfer functions to estimate future changes in long-term mean monthly hydrographs directly from climate model output of precipitation and temperature. When principles of linearity and superposition apply, these transfer functions can provide feasible first-order estimates of the likely nature of future seasonal streamflow change without performing downscaling and detailed model simulations.

Atomic theory of viscoelastic response and memory effects in metallic glasses

NASA Astrophysics Data System (ADS)

Cui, Bingyu; Yang, Jie; Qiao, Jichao; Jiang, Minqiang; Dai, Lanhong; Wang, Yun-Jiang; Zaccone, Alessio

2017-09-01

An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to mechanical deformation. This approach provides a generalized Langevin equation (GLE) as the average equation of motion for an atom or ion in the material, from which non-Markovian nonaffine viscoelastic moduli are extracted. These can be evaluated using the vibrational density of states (DOS) as input, where the boson peak plays a prominent role in the mechanics. To compare with experimental data for binary ZrCu alloys, a numerical DOS was obtained from simulations of this system, which also take electronic degrees of freedom into account via the embedded-atom method for the interatomic potential. It is shown that the viscoelastic α -relaxation, including the α -wing asymmetry in the loss modulus, can be very well described by the theory if the memory kernel (the non-Markovian friction) in the GLE is taken to be a stretched-exponential decaying function of time. This finding directly implies strong memory effects in the atomic-scale dynamics and suggests that the α -relaxation time is related to the characteristic time scale over which atoms retain memory of their previous collision history. This memory time grows dramatically below the glass transition.

The Effect of the Thickness of the Sensitive Layer on the Performance of the Accumulating NOx Sensor

PubMed Central

Groß, Andrea; Richter, Miriam; Kubinski, David J.; Visser, Jacobus H.; Moos, Ralf

2012-01-01

A novel and promising method to measure low levels of NOx utilizes the accumulating sensor principle. During an integration cycle, incoming NOx molecules are stored in a sensitive layer based on an automotive lean NOx trap (LNT) material that changes its electrical resistivity proportional to the amount of stored NOx, making the sensor suitable for long-term detection of low levels of NOx. In this study, the influence of the thickness of the sensitive layer, prepared by multiple screen-printing, is investigated. All samples show good accumulating sensing properties for both NO and NO2. In accordance to a simplified model, the base resistance of the sensitive layer and the sensitivity to NOx decrease with increasing thickness. Contrarily, the sensor response time increases. The linear measurement range of all samples ends at a sensor response of about 30% resulting in an increase of the linearly detectable amount with the thickness. Hence, the variation of the thickness of the sensitive layer is a powerful tool to adapt the linear measurement range (proportional to the thickness) as well as the sensitivity (proportional to the inverse thickness) to the application requirements. Calculations combining the sensor model with the measurement results indicate that for operation in the linear range, about 3% of the LNT material is converted to nitrate.

Step responses of a torsional system with multiple clearances: Study of vibro-impact phenomenon using experimental and computational methods

NASA Astrophysics Data System (ADS)

Oruganti, Pradeep Sharma; Krak, Michael D.; Singh, Rajendra

2018-01-01

Recently Krak and Singh (2017) proposed a scientific experiment that examined vibro-impacts in a torsional system under a step down excitation and provided preliminary measurements and limited non-linear model studies. A major goal of this article is to extend the prior work with a focus on the examination of vibro-impact phenomena observed under step responses in a torsional system with one, two or three controlled clearances. First, new measurements are made at several locations with a higher sampling frequency. Measured angular accelerations are examined in both time and time-frequency domains. Minimal order non-linear models of the experiment are successfully constructed, using piecewise linear stiffness and Coulomb friction elements; eight cases of the generic system are examined though only three are experimentally studied. Measured and predicted responses for single and dual clearance configurations exhibit double sided impacts and time varying periods suggest softening trends under the step down torque. Non-linear models are experimentally validated by comparing results with new measurements and with those previously reported. Several metrics are utilized to quantify and compare the measured and predicted responses (including peak to peak accelerations). Eigensolutions and step responses of the corresponding linearized models are utilized to better understand the nature of the non-linear dynamic system. Finally, the effect of step amplitude on the non-linear responses is examined for several configurations, and hardening trends are observed in the torsional system with three clearances.

Thermodynamic geometry of minimum-dissipation driven barrier crossing

NASA Astrophysics Data System (ADS)

Sivak, David A.; Crooks, Gavin E.

2016-11-01

We explore the thermodynamic geometry of a simple system that models the bistable dynamics of nucleic acid hairpins in single molecule force-extension experiments. Near equilibrium, optimal (minimum-dissipation) driving protocols are governed by a generalized linear response friction coefficient. Our analysis demonstrates that the friction coefficient of the driving protocols is sharply peaked at the interface between metastable regions, which leads to minimum-dissipation protocols that drive rapidly within a metastable basin, but then linger longest at the interface, giving thermal fluctuations maximal time to kick the system over the barrier. Intuitively, the same principle applies generically in free energy estimation (both in steered molecular dynamics simulations and in single-molecule experiments), provides a design principle for the construction of thermodynamically efficient coupling between stochastic objects, and makes a prediction regarding the construction of evolved biomolecular motors.

Thermodynamic geometry of minimum-dissipation driven barrier crossing

NASA Astrophysics Data System (ADS)

Sivak, David; Crooks, Gavin

We explore the thermodynamic geometry of a simple system that models the bistable dynamics of nucleic acid hairpins in single molecule force-extension experiments. Near equilibrium, optimal (minimum-dissipation) driving protocols are governed by a generalized linear response friction coefficient. Our analysis demonstrates that the friction coefficient of the driving protocols is sharply peaked at the interface between metastable regions, which leads to minimum-dissipation protocols that drive rapidly within a metastable basin, but then linger longest at the interface, giving thermal fluctuations maximal time to kick the system over the barrier. Intuitively, the same principle applies generically in free energy estimation (both in steered molecular dynamics simulations and in single-molecule experiments), provides a design principle for the construction of thermodynamically efficient coupling between stochastic objects, and makes a prediction regarding the construction of evolved biomolecular motors.

Thermodynamic properties of paramagnetic α - and β -Mn from first principles: The effect of transverse spin fluctuations

NASA Astrophysics Data System (ADS)

Ehteshami, Hossein; Korzhavyi, Pavel A.

2017-12-01

First-principles-based thermodynamic modeling of cubic α and β phases of Mn represent a challenge due to their structural complexity and the necessity of simultaneous treatment of several types of disorder (electronic, magnetic, and vibrational) that have very different characteristic time scales. Here we employ mean-field theoretical models to describe the different types of disorder and then we connect each layer of theory to the others using the adiabatic principle of separating faster and slower degrees of freedom. The slowest (vibrational) degrees of freedom are treated using the Moruzzi, Janak, and Schwarz formalism [Phys. Rev. B 37, 790 (1988), 10.1103/PhysRevB.37.790] of the Debye-Grüneisen model parametrized based on the first-principles calculated equation of state which includes the free-energy contributions due to the fast (electronic and magnetic) degrees of freedom via the Fermi-Dirac distribution function and a mean-field theory of transverse spin fluctuations. The magnetic contribution due to transverse spin fluctuations has been computed self-consistently within the disordered local moment picture of the paramagnetic state. The obtained results for thermodynamic properties such as lattice parameter, linear thermal expansion coefficient, and heat capacity of both phases show a good agreement with available experimental data. We also tested the assumption about the nature (localized versus delocalized) of magnetic moment on site IV in α -Mn and site I in β -Mn on the thermodynamic properties of these two phases. Similar to the findings of experimental studies, we conclude that magnetic moment on site IV in α -Mn is not of a localized character. However, a similar analysis suggests that the magnetic moment of site I in β -Mn should be treated as localized.

First-Principles Studies of Structure-Property Relationships: Enabling Design of Functional Materials

NASA Astrophysics Data System (ADS)

Zhou, Qunfei

First-principles calculations based on quantum mechanics have been proved to be powerful for accurately regenerating experimental results, uncovering underlying myths of experimental phenomena, and accelerating the design of innovative materials. This work has been motivated by the demand to design next-generation thermionic emitting cathodes and techniques to allow for synthesis of photo-responsive polymers on complex surfaces with controlled thickness and patterns. For Os-coated tungsten thermionic dispenser cathodes, we used first-principles methods to explore the bulk and surface properties of W-Os alloys in order to explain the previously observed experimental phenomena that thermionic emission varies significantly with W-Os alloy composition. Meanwhile, we have developed a new quantum mechanical approach to quantitatively predict the thermionic emission current density from materials perspective without any semi-empirical approximations or complicated analytical models, which leads to better understanding of thermionic emission mechanism. The methods from this work could be used to accelerate the design of next-generation thermionic cathodes. For photoresponsive materials, we designed a novel type of azobenzene-containing monomer for light-mediated ring-opening metathesis polymerization (ROMP) toward the fabrication of patterned, photo-responsive polymers by controlling ring strain energy (RSE) of the monomer that drives ROMP. This allows for unprecedented remote, noninvasive, instantaneous spatial and temporal control of photo-responsive polymer deposition on complex surfaces.This work on the above two different materials systems showed the power of quantum mechanical calculations on predicting, understanding and discovering the structures and properties of both known and unknown materials in a fast, efficient and reliable way.

Macroscopic Theory for Evolving Biological Systems Akin to Thermodynamics.

PubMed

Kaneko, Kunihiko; Furusawa, Chikara

2018-05-20

We present a macroscopic theory to characterize the plasticity, robustness, and evolvability of biological responses and their fluctuations. First, linear approximation in intracellular reaction dynamics is used to demonstrate proportional changes in the expression of all cellular components in response to a given environmental stress, with the proportion coefficient determined by the change in growth rate as a consequence of the steady growth of cells. We further demonstrate that this relationship is supported through adaptation experiments of bacteria, perhaps too well as this proportionality is held even across cultures of different types of conditions. On the basis of simulations of cell models, we further show that this global proportionality is a consequence of evolution in which expression changes in response to environmental or genetic perturbations are constrained along a unique one-dimensional curve, which is a result of evolutionary robustness. It then follows that the expression changes induced by environmental changes are proportionally reduced across different components of a cell by evolution, which is akin to the Le Chatelier thermodynamics principle. Finally, with the aid of a fluctuation-response relationship, this proportionality is shown to hold between fluctuations caused by genetic changes and those caused by noise. Overall, these results and support from the theoretical and experimental literature suggest a formulation of cellular systems akin to thermodynamics, in which a macroscopic potential is given by the growth rate (or fitness) represented as a function of environmental and evolutionary changes.

Edge orientation signals in tactile afferents of macaques

PubMed Central

Suresh, Aneesha K.

2016-01-01

The orientation of edges indented into the skin has been shown to be encoded in the responses of neurons in primary somatosensory cortex in a manner that draws remarkable analogies to their counterparts in primary visual cortex. According to the classical view, orientation tuning arises from the integration of untuned input from thalamic neurons with aligned but spatially displaced receptive fields (RFs). In a recent microneurography study with human subjects, the precise temporal structure of the responses of individual mechanoreceptive afferents to scanned edges was found to carry information about their orientation. This putative mechanism could in principle contribute to or complement the classical rate-based code for orientation. In the present study, we further examine orientation information carried by mechanoreceptive afferents of Rhesus monkeys. To this end, we record the activity evoked in cutaneous mechanoreceptive afferents when edges are indented into or scanned across the skin. First, we confirm that information about the edge orientation can be extracted from the temporal patterning in afferent responses of monkeys, as is the case in humans. Second, we find that while the coarse temporal profile of the response can be predicted linearly from the layout of the RF, the fine temporal profile cannot. Finally, we show that orientation signals in tactile afferents are often highly dependent on stimulus features other than orientation, which complicates putative decoding strategies. We discuss the challenges associated with establishing a neural code at the somatosensory periphery, where afferents are exquisitely sensitive and nearly deterministic. PMID:27655968

Adaptive learning in complex reproducing kernel Hilbert spaces employing Wirtinger's subgradients.

PubMed

Bouboulis, Pantelis; Slavakis, Konstantinos; Theodoridis, Sergios

2012-03-01

This paper presents a wide framework for non-linear online supervised learning tasks in the context of complex valued signal processing. The (complex) input data are mapped into a complex reproducing kernel Hilbert space (RKHS), where the learning phase is taking place. Both pure complex kernels and real kernels (via the complexification trick) can be employed. Moreover, any convex, continuous and not necessarily differentiable function can be used to measure the loss between the output of the specific system and the desired response. The only requirement is the subgradient of the adopted loss function to be available in an analytic form. In order to derive analytically the subgradients, the principles of the (recently developed) Wirtinger's calculus in complex RKHS are exploited. Furthermore, both linear and widely linear (in RKHS) estimation filters are considered. To cope with the problem of increasing memory requirements, which is present in almost all online schemes in RKHS, the sparsification scheme, based on projection onto closed balls, has been adopted. We demonstrate the effectiveness of the proposed framework in a non-linear channel identification task, a non-linear channel equalization problem and a quadrature phase shift keying equalization scheme, using both circular and non circular synthetic signal sources.

Three-dimensional earthquake analysis of roller-compacted concrete dams

NASA Astrophysics Data System (ADS)

Kartal, M. E.

2012-07-01

Ground motion effect on a roller-compacted concrete (RCC) dams in the earthquake zone should be taken into account for the most critical conditions. This study presents three-dimensional earthquake response of a RCC dam considering geometrical non-linearity. Besides, material and connection non-linearity are also taken into consideration in the time-history analyses. Bilinear and multilinear kinematic hardening material models are utilized in the materially non-linear analyses for concrete and foundation rock respectively. The contraction joints inside the dam blocks and dam-foundation-reservoir interaction are modeled by the contact elements. The hydrostatic and hydrodynamic pressures of the reservoir water are modeled with the fluid finite elements based on the Lagrangian approach. The gravity and hydrostatic pressure effects are employed as initial condition before the strong ground motion. In the earthquake analyses, viscous dampers are defined in the finite element model to represent infinite boundary conditions. According to numerical solutions, horizontal displacements increase under hydrodynamic pressure. Besides, those also increase in the materially non-linear analyses of the dam. In addition, while the principle stress components by the hydrodynamic pressure effect the reservoir water, those decrease in the materially non-linear time-history analyses.

Trellises and Trellis-Based Decoding Algorithms for Linear Block Codes. Part 3

NASA Technical Reports Server (NTRS)

Lin, Shu

1998-01-01

Decoding algorithms based on the trellis representation of a code (block or convolutional) drastically reduce decoding complexity. The best known and most commonly used trellis-based decoding algorithm is the Viterbi algorithm. It is a maximum likelihood decoding algorithm. Convolutional codes with the Viterbi decoding have been widely used for error control in digital communications over the last two decades. This chapter is concerned with the application of the Viterbi decoding algorithm to linear block codes. First, the Viterbi algorithm is presented. Then, optimum sectionalization of a trellis to minimize the computational complexity of a Viterbi decoder is discussed and an algorithm is presented. Some design issues for IC (integrated circuit) implementation of a Viterbi decoder are considered and discussed. Finally, a new decoding algorithm based on the principle of compare-select-add is presented. This new algorithm can be applied to both block and convolutional codes and is more efficient than the conventional Viterbi algorithm based on the add-compare-select principle. This algorithm is particularly efficient for rate 1/n antipodal convolutional codes and their high-rate punctured codes. It reduces computational complexity by one-third compared with the Viterbi algorithm.

Principles of proportional recovery after stroke generalize to neglect and aphasia.

PubMed

Marchi, N A; Ptak, R; Di Pietro, M; Schnider, A; Guggisberg, A G

2017-08-01

Motor recovery after stroke can be characterized into two different patterns. A majority of patients recover about 70% of initial impairment, whereas some patients with severe initial deficits show little or no improvement. Here, we investigated whether recovery from visuospatial neglect and aphasia is also separated into two different groups and whether similar proportions of recovery can be expected for the two cognitive functions. We assessed 35 patients with neglect and 14 patients with aphasia at 3 weeks and 3 months after stroke using standardized tests. Recovery patterns were classified with hierarchical clustering and the proportion of recovery was estimated from initial impairment using a linear regression analysis. Patients were reliably clustered into two different groups. For patients in the first cluster (n = 40), recovery followed a linear model where improvement was proportional to initial impairment and achieved 71% of maximal possible recovery for both cognitive deficits. Patients in the second cluster (n = 9) exhibited poor recovery (<25% of initial impairment). Our findings indicate that improvement from neglect or aphasia after stroke shows the same dichotomy and proportionality as observed in motor recovery. This is suggestive of common underlying principles of plasticity, which apply to motor and cognitive functions. © 2017 EAN.

Modeling, Control and Simulation of Three-Dimensional Robotic Systems with Applications to Biped Locomotion.

NASA Astrophysics Data System (ADS)

Zheng, Yuan-Fang

A three-dimensional, five link biped system is established. Newton-Euler state space formulation is employed to derive the equations of the system. The constraint forces involved in the equations can be eliminated by projection onto a smaller state space system for deriving advanced control laws. A model-referenced adaptive control scheme is developed to control the system. Digital computer simulations of point to point movement are carried out to show that the model-referenced adaptive control increases the dynamic range and speeds up the response of the system in comparison with linear and nonlinear feedback control. Further, the implementation of the controller is simpler. Impact effects of biped contact with the environment are modeled and studied. The instant velocity change at the moment of impact is derived as a function of the biped state and contact speed. The effects of impact on the state, as well as constraints are studied in biped landing on heels and toes simultaneously or on toes first. Rate and nonlinear position feedback are employed for stability of the biped after the impact. The complex structure of the foot is properly modeled. A spring and dashpot pair is suggested to represent the action of plantar fascia during the impact. This action prevents the arch of the foot from collapsing. A mathematical model of the skeletal muscle is discussed. A direct relationship between the stimulus rate and the active state is established. A piecewise linear relation between the length of the contractile element and the isometric force is considered. Hill's characteristic equation is maintained for determining the actual output force during different shortening velocities. A physical threshold model is proposed for recruitment which encompasses the size principle, its manifestations and exceptions to the size principle. Finally the role of spindle feedback in stability of the model is demonstrated by study of a pair of muscles.

u-w formulation for dynamic problems in large deformation regime solved through an implicit meshfree scheme

NASA Astrophysics Data System (ADS)

Navas, Pedro; Sanavia, Lorenzo; López-Querol, Susana; Yu, Rena C.

2017-12-01

Solving dynamic problems for fluid saturated porous media at large deformation regime is an interesting but complex issue. An implicit time integration scheme is herein developed within the framework of the u-w (solid displacement-relative fluid displacement) formulation for the Biot's equations. In particular, liquid water saturated porous media is considered and the linearization of the linear momentum equations taking into account all the inertia terms for both solid and fluid phases is for the first time presented. The spatial discretization is carried out through a meshfree method, in which the shape functions are based on the principle of local maximum entropy LME. The current methodology is firstly validated with the dynamic consolidation of a soil column and the plastic shear band formulation of a square domain loaded by a rigid footing. The feasibility of this new numerical approach for solving large deformation dynamic problems is finally demonstrated through the application to an embankment problem subjected to an earthquake.

A symbiotic approach to fluid equations and non-linear flux-driven simulations of plasma dynamics

NASA Astrophysics Data System (ADS)

Halpern, Federico

2017-10-01

The fluid framework is ubiquitous in studies of plasma transport and stability. Typical forms of the fluid equations are motivated by analytical work dating several decades ago, before computer simulations were indispensable, and can be, therefore, not optimal for numerical computation. We demonstrate a new first-principles approach to obtaining manifestly consistent, skew-symmetric fluid models, ensuring internal consistency and conservation properties even in discrete form. Mass, kinetic, and internal energy become quadratic (and always positive) invariants of the system. The model lends itself to a robust, straightforward discretization scheme with inherent non-linear stability. A simpler, drift-ordered form of the equations is obtained, and first results of their numerical implementation as a binary framework for bulk-fluid global plasma simulations are demonstrated. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences, Theory Program, under Award No. DE-FG02-95ER54309.

Novel programmable microwave photonic filter with arbitrary filtering shape and linear phase.

PubMed

Zhu, Xiaoqi; Chen, Feiya; Peng, Huanfa; Chen, Zhangyuan

2017-04-17

We propose and demonstrate a novel optical frequency comb (OFC) based microwave photonic filter which is able to realize arbitrary filtering shape with linear phase response. The shape of filter response is software programmable using finite impulse response (FIR) filter design method. By shaping the OFC spectrum using a programmable waveshaper, we can realize designed amplitude of FIR taps. Positive and negative sign of FIR taps are achieved by balanced photo-detection. The double sideband (DSB) modulation and symmetric distribution of filter taps are used to maintain the linear phase condition. In the experiment, we realize a fully programmable filter in the range from DC to 13.88 GHz. Four basic types of filters (lowpass, highpass, bandpass and bandstop) with different bandwidths, cut-off frequencies and central frequencies are generated. Also a triple-passband filter is realized in our experiment. To the best of our knowledge, it is the first demonstration of a programmable multiple passband MPF with linear phase response. The experiment shows good agreement with the theoretical result.

First principles study of structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 in cubic phase

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Silva, J. F. Rivas; Blas, A. Méndez

2018-07-01

In this work, we present the first principles calculations for structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in WIEN2k package. The exchange-correlation potential is treated with local density approximation (LDA) and generalized gradient approximation (GGA-PBE and PBESol). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (mBJ) also is employed for electronic and optical calculations due to that it gives very accurate band gap of solids. Our obtained structural parameters are in good agreement with experimental datas and other theoretical results. The energy band gap obtained with mBJ is 4.56 eV for CaZrO3 and 5.27 eV for CaHfO3. The hybridization of states of O atom with those of Zr and Hf atoms in CaZrO3 and CaHfO3, respectively, is observed. The spin-orbit coupling effect on electronic properties of considered compounds also is investigated. Finally, the linear optical properties of CaZrO3 and CaHfO3 are derived from their complex dielectric function calculated with mBJ potential for wide energy range up to 45 eV, and all of them analyzed in details.

Many-body problem

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

Parry, W.E.

1973-01-01

An introduction is given to techniques used in the many-body problem, and a reference book is given for those techniques. Sevcral different formulations of the techniques, and their interrelations, are discussed, to prepare the reader for the published literature. Examples are taken mostly from the physics of solids, fluids and plasmas. Second quantization, perturbation theory, Green functions and correlation functions, examples in the use of diagrammatic perturbation theory, the equation of motion method, magnetism (the drone-fermion representation), linear response and transport processes, niany- body systems at zero temperature, the variational principle and pair-wave approximation. (UK)

Polarization-selective transmission in stacked two-dimensional complementary plasmonic crystal slabs

NASA Astrophysics Data System (ADS)

Iwanaga, Masanobu

2010-02-01

It has been experimentally and numerically shown that transmission at near infrared wavelengths is selectively controlled by polarizations in two-dimensional complementary plasmonic crystal slabs (2D c-PlCSs) of stacked unit cell. This feature is naturally derived by taking account of Babinet's principle. Moreover, the slight structural modification of the unit cell has been found to result in a drastic change in linear optical responses of stacked 2D c-PlCSs. These results substantiate the feasibility of 2D c-PlCSs for producing efficient polarizers with subwavelength thickness.

Theoretical foundations of apparent-damping phenomena and nearly irreversible energy exchange in linear conservative systems.

PubMed

Carcaterra, A; Akay, A

2007-04-01

This paper discusses a class of unexpected irreversible phenomena that can develop in linear conservative systems and provides a theoretical foundation that explains the underlying principles. Recent studies have shown that energy can be introduced to a linear system with near irreversibility, or energy within a system can migrate to a subsystem nearly irreversibly, even in the absence of dissipation, provided that the system has a particular natural frequency distribution. The present work introduces a general theory that provides a mathematical foundation and a physical explanation for the near irreversibility phenomena observed and reported in previous publications. Inspired by the properties of probability distribution functions, the general formulation developed here is based on particular properties of harmonic series, which form the common basis of linear dynamic system models. The results demonstrate the existence of a special class of linear nondissipative dynamic systems that exhibit nearly irreversible energy exchange and possess a decaying impulse response. In addition to uncovering a new class of dynamic system properties, the results have far-reaching implications in engineering applications where classical vibration damping or absorption techniques may not be effective. Furthermore, the results also support the notion of nearly irreversible energy transfer in conservative linear systems, which until now has been a concept associated exclusively with nonlinear systems.

Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics.

PubMed

Ong, Mitchell T; Verners, Osvalds; Draeger, Erik W; van Duin, Adri C T; Lordi, Vincenzo; Pask, John E

2015-01-29

Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC and EMC. We found that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF6(-) anion. Li(+) prefers a tetrahedrally coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculated Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li(+) solvation. Corresponding analysis for the PF6(-) anion shows greater diffusivity associated with a weakly bound, poorly defined first solvation shell. These results can be used to aid in the design of new electrolytes to improve Li-ion battery performance.

First-Order System Least Squares for Velocity-Vorticity-Pressure Form of the Stokes Equations, with Application to Linear Elasticity

NASA Technical Reports Server (NTRS)

Cai, Zhiqiang; Manteuffel, Thomas A.; McCormick, Stephen F.

1996-01-01

In this paper, we study the least-squares method for the generalized Stokes equations (including linear elasticity) based on the velocity-vorticity-pressure formulation in d = 2 or 3 dimensions. The least squares functional is defined in terms of the sum of the L(exp 2)- and H(exp -1)-norms of the residual equations, which is weighted appropriately by by the Reynolds number. Our approach for establishing ellipticity of the functional does not use ADN theory, but is founded more on basic principles. We also analyze the case where the H(exp -1)-norm in the functional is replaced by a discrete functional to make the computation feasible. We show that the resulting algebraic equations can be uniformly preconditioned by well-known techniques.

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Papaconstantopoulos, Dimitrios A.; Kioussis, Nicholas; Herbranson, M.

2000-02-01

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.

A first-principles study of the influence of helium atoms on the optical response of small silver clusters.

PubMed

Pereiro, M; Baldomir, D; Arias, J E

2011-02-28

Optical excitation spectra of Ag(n) and Ag(n)@He(60) (n = 2, 8) clusters are investigated in the framework of the time-dependent density functional theory (TDDFT) within the linear response regime. We have performed the ab initio calculations for two different exact exchange functionals (GGA-exact and LDA-exact). The computed spectra of Ag(n)@He(60) clusters with the GGA-exact functional accounting for exchange-correlation effects are found to be generally in a relatively good agreement with the experiment. A strategy is proposed to obtain the ground-state structures of the Ag(n)@He(60) clusters and in the initial process of the geometry optimization, the He environment is simulated with buckyballs. A redshift of the silver clusters spectra is observed in the He environment with respect to the ones of bare silver clusters. This observation is discussed and explained in terms of a contraction of the Ag-He bonding length and a consequent confinement of the s valence electrons in silver clusters. Likewise, the Mie-Gans predictions combined with our TDDFT calculations also show that the dielectric effect produced by the He matrix is considerably less important in explaining the redshifting observed in the optical spectra of Ag(n)@He(60) clusters.

Research on Darrieus-type hydraulic turbine for extra-low head hydropower utilization

NASA Astrophysics Data System (ADS)

Furukawa, A.; Watanabe, S.; Okuma, K.

2012-11-01

A Darrieus-type turbine has been investigated for extra-low head hydropower utilization. In the present paper, authors'research on Darrieus-type hydraulic turbine is briefly reviewed. The working principle of Darrieus turbine is explained with advantage of its simple structure, at first. Then the fluid-dynamic difference between rotating and linear motions of a blade in a uniform flow is clarified with guiding principle of high performance design of Darrieus turbine. Cavitation problem is also described. Next, effects of duct-casing, consisting of an intake, runner section and draft tube, are discussed and a simplified structure of Darrieus turbine is shown by installing the inlet nozzle. Finally, in the practical use, an adjustment of inlet nozzle section by lowering the inlet nozzle height is proposed when flow rate is varied temporally and seasonally.

Green's function and Bloch theory for the analysis of the dynamic response of a periodically supported beam to a moving load

NASA Astrophysics Data System (ADS)

Lassoued, R.; Lecheheb, M.; Bonnet, G.

2012-08-01

This paper describes an analytical method for the wave field induced by a moving load on a periodically supported beam. The Green's function for an Euler beam without support is evaluated by using the direct integration. Afterwards, it introduces the supports into the model established by using the superposition principle which states that the response from all the sleeper points and from the external point force add up linearly to give a total response. The periodicity of the supports is described by Bloch's theorem. The homogeneous system thus obtained represents a linear differential equation which governs rail response. It is initially solved in the homogeneous case, and it admits a no null solution if its determinant is null, this permits the establishment the dispersion equation to Bloch waves and wave bands. The Bloch waves and dispersion curves contain all the physics of the dynamic problem and the wave field induced by a dynamic load applied to the system is finally obtained by decomposition into Bloch waves, similarly to the usual decomposition into dynamic modes on a finite structure. The method is applied to obtain the field induced by a load moving at constant velocity on a thin beam supported by periodic elastic supports.

Stability of direct band gap under mechanical strains for monolayer MoS2, MoSe2, WS2 and WSe2

NASA Astrophysics Data System (ADS)

Deng, Shuo; Li, Lijie; Li, Min

2018-07-01

Single layer transition-metal dichalcogenides materials (MoS2, MoSe2, WS2 and WSe2) are investigated using the first-principles method with the emphasis on their responses to mechanical strains. All these materials display the direct band gap under a certain range of strains from compressive to tensile (stable range). We have found that this stable range is different for these materials. Through studying on their mechanical properties again using the first-principles approach, it is unveiled that this stable strain range is determined by the Young's modulus. More analysis on strains induced electronic band gap properties have also been conducted.

Quantum Corrections in Nanoplasmonics: Shape, Scale, and Material

NASA Astrophysics Data System (ADS)

Christensen, Thomas; Yan, Wei; Jauho, Antti-Pekka; Soljačić, Marin; Mortensen, N. Asger

2017-04-01

The classical treatment of plasmonics is insufficient at the nanometer-scale due to quantum mechanical surface phenomena. Here, an extension of the classical paradigm is reported which rigorously remedies this deficiency through the incorporation of first-principles surface response functions—the Feibelman d parameters—in general geometries. Several analytical results for the leading-order plasmonic quantum corrections are obtained in a first-principles setting; particularly, a clear separation of the roles of shape, scale, and material is established. The utility of the formalism is illustrated by the derivation of a modified sum rule for complementary structures, a rigorous reformulation of Kreibig's phenomenological damping prescription, and an account of the small-scale resonance shifting of simple and noble metal nanostructures.

First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators.

PubMed

Wan, Quan; Galli, Giulia

2015-12-11

We present a first-principles framework to compute sum-frequency generation (SFG) vibrational spectra of semiconductors and insulators. The method is based on density functional theory and the use of maximally localized Wannier functions to compute the response to electric fields, and it includes the effect of electric field gradients at surfaces. In addition, it includes quadrupole contributions to SFG spectra, thus enabling the verification of the dipole approximation, whose validity determines the surface specificity of SFG spectroscopy. We compute the SFG spectra of ice I_{h} basal surfaces and identify which spectra components are affected by bulk contributions. Our results are in good agreement with experiments at low temperature.

First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

NASA Astrophysics Data System (ADS)

Shimada, Kazuhiro

2018-03-01

We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

Embeddings of the "New Massive Gravity"

NASA Astrophysics Data System (ADS)

Dalmazi, D.; Mendonça, E. L.

2016-07-01

Here we apply different types of embeddings of the equations of motion of the linearized "New Massive Gravity" in order to generate alternative and even higher-order (in derivatives) massive gravity theories in D=2+1. In the first part of the work we use the Weyl symmetry as a guiding principle for the embeddings. First we show that a Noether gauge embedding of the Weyl symmetry leads to a sixth-order model in derivatives with either a massive or a massless ghost, according to the chosen overall sign of the theory. On the other hand, if the Weyl symmetry is implemented by means of a Stueckelberg field we obtain a new scalar-tensor model for massive gravitons. It is ghost-free and Weyl invariant at the linearized level around Minkowski space. The model can be nonlinearly completed into a scalar field coupled to the NMG theory. The elimination of the scalar field leads to a nonlocal modification of the NMG. In the second part of the work we prove to all orders in derivatives that there is no local, ghost-free embedding of the linearized NMG equations of motion around Minkowski space when written in terms of one symmetric tensor. Regarding that point, NMG differs from the Fierz-Pauli theory, since in the latter case we can replace the Einstein-Hilbert action by specific f(R,Box R) generalizations and still keep the theory ghost-free at the linearized level.

Structural, electronic and thermal properties of super hard ternary boride, WAlB

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

Extrinsic spin Nernst effect from first principles.

PubMed

Tauber, Katarina; Gradhand, Martin; Fedorov, Dmitry V; Mertig, Ingrid

2012-07-13

We present an ab initio description of the thermal transport phenomenon called the spin Nernst effect. It refers to generation of a spin accumulation or a pure spin current transverse to an applied temperature gradient. This is similar to the intensively studied spin Hall effect described by intrinsic and extrinsic mechanisms due to an applied electric field. Analogously, several contributions are present for the spin Nernst effect. Here we investigate the extrinsic skew scattering mechanism which is dominant in the limit of dilute alloys. Our calculations are based on a fully relativistic Korringa-Kohn-Rostoker method and a solution of the linearized Boltzmann equation. As a first application, we consider a Cu host with Au, Ti, and Bi impurities.

Combined central and peripheral stimulation to facilitate motor recovery after stroke: the effect of number of sessions on outcome.

PubMed

Lindenberg, Robert; Zhu, Lin L; Schlaug, Gottfried

2012-06-01

Proof-of-principle studies have demonstrated transient beneficial effects of transcranial direct current stimulation (tDCS) on motor function in stroke patients, mostly after single treatment sessions. To assess the efficacy of multiple treatment sessions on motor outcome. The authors examined the effects of two 5-day intervention periods of bihemispheric tDCS and simultaneous occupational/physical therapy on motor function in a group of 10 chronic stroke patients. The first 5-day period yielded an increase in Upper-Extremity Fugl-Meyer (UE-FM) scores by 5.9 ± 2.4 points (16.6% ± 10.6%). The second 5-day period resulted in further meaningful, although significantly lower, gains with an additional improvement of 2.3 ± 1.4 points in UE-FM compared with the end of the first 5-day period (5.5% ± 4.2%). The overall mean change after the 2 periods was 8.2 ± 2.2 points (22.9% ± 11.4%). The results confirm the efficacy of bihemispheric tDCS in combination with peripheral sensorimotor stimulation. Furthermore, they demonstrate that the effects of multiple treatment sessions in chronic stroke patients may not necessarily lead to a linear response function, which is of relevance for the design of experimental neurorehabilitation trials.

The eigenfrequency spectrum of linear magnetohydrodynamic perturbations in stationary equilibria: A variational principle

NASA Astrophysics Data System (ADS)

Andries, Jesse

2010-11-01

The frequencies of the normal modes of oscillation of linear magnetohydrodynamic perturbations of a stationary equilibrium are related to the stationary points of a quadratic functional over the Hilbert space of Lagrangian displacement vectors, which is subject to a constraint. In the absence of a background flow (or of a uniform flow), the relation reduces to the well-known Rayleigh-Ritz variational principle. In contrast to the existing variational principles for perturbations of stationary equilibria, the present treatment does neither impose additional symmetry restrictions on the equilibrium, nor does it involve the generalization to bilinear functionals instead of quadratic forms. This allows a more natural interpretation of the quadratic forms as energy functionals.

Symmetry Breaking and Optical Negative Index of Closed Nanorings

NASA Astrophysics Data System (ADS)

Kante, Boubacar; Park, Yong-Shik; O'Brien, Kevin; Shuldman, Daniel; Lanzillotti-Kimura, Norberto; Wong, Zi; Yin, Xiaobo; Zhang, Xiang; UC Berkeley Team

2013-03-01

We report the first experimental demonstration of broadband negative-index metamaterial made solely of closed metallic nanorings. Using symmetry breaking that negatively couples the discrete nanorings, we measured negative phase delay in our composite chess metamaterial. Our approach open avenues towards topological nanophotonics with on demand linear and non-linear responses.

How to Fairly Allocate Scarce Medical Resources: Ethical Argumentation under Scrutiny by Health Professionals and Lay People.

PubMed

Krütli, Pius; Rosemann, Thomas; Törnblom, Kjell Y; Smieszek, Timo

2016-01-01

Societies are facing medical resource scarcities, inter alia due to increased life expectancy and limited health budgets and also due to temporal or continuous physical shortages of resources like donor organs. This makes it challenging to meet the medical needs of all. Ethicists provide normative guidance for how to fairly allocate scarce medical resources, but legitimate decisions require additionally information regarding what the general public considers to be fair. The purpose of this study was to explore how lay people, general practitioners, medical students and other health professionals evaluate the fairness of ten allocation principles for scarce medical resources: 'sickest first', 'waiting list', 'prognosis', 'behaviour' (i.e., those who engage in risky behaviour should not be prioritized), 'instrumental value' (e.g., health care workers should be favoured during epidemics), 'combination of criteria' (i.e., a sequence of the 'youngest first', 'prognosis', and 'lottery' principles), 'reciprocity' (i.e., those who provided services to the society in the past should be rewarded), 'youngest first', 'lottery', and 'monetary contribution'. 1,267 respondents to an online questionnaire were confronted with hypothetical situations of scarcity regarding (i) donor organs, (ii) hospital beds during an epidemic, and (iii) joint replacements. Nine allocation principles were evaluated in terms of fairness for each type of scarcity along 7-point Likert scales. The relationship between demographic factors (gender, age, religiosity, political orientation, and health status) and fairness evaluations was modelled with logistic regression. Medical background was a major predictor of fairness evaluations. While general practitioners showed different response patterns for all three allocation situations, the responses by lay people were very similar. Lay people rated 'sickest first' and 'waiting list' on top of all allocation principles-e.g., for donor organs 83.8% (95% CI: [81.2%-86.2%]) rated 'sickest first' as fair ('fair' is represented by scale points 5-7), and 69.5% [66.2%-72.4%] rated 'waiting list' as fair. The corresponding results for general practitioners: 'prognosis' 79.7% [74.2%-84.9%], 'combination of criteria' 72.6% [66.4%-78.5%], and 'sickest first' 74.5% [68.6%-80.1%); these were the highest-rated allocation principles for donor organs allocation. Interestingly, only 44.3% [37.7%-50.9%] of the general practitioners rated 'instrumental value' as fair for the allocation of hospital beds during a flu epidemic. The fairness evaluations by general practitioners obtained for joint replacements: 'sickest first' 84.0% [78.8%-88.6%], 'combination of criteria' 65.6% [59.2%-71.8%], and 'prognosis' 63.7% [57.1%-70.0%]. 'Lottery', 'reciprocity', 'instrumental value', and 'monetary contribution' were considered very unfair allocation principles by both groups. Medical students' ratings were similar to those of general practitioners, and the ratings by other health professionals resembled those of lay people. Results are partly at odds with current conclusions proposed by some ethicists. A number of ethicists reject 'sickest first' and 'waiting list' as morally unjustifiable allocation principles, whereas those allocation principles received the highest fairness endorsements by lay people and to some extent also by health professionals. Decision makers are advised to consider whether or not to give ethicists, health professionals, and the general public an equal voice when attempting to arrive at maximally endorsed allocations of scarce medical resources.

Enhanced method of fast re-routing with load balancing in software-defined networks

NASA Astrophysics Data System (ADS)

Lemeshko, Oleksandr; Yeremenko, Oleksandra

2017-11-01

A two-level method of fast re-routing with load balancing in a software-defined network (SDN) is proposed. The novelty of the method consists, firstly, in the introduction of a two-level hierarchy of calculating the routing variables responsible for the formation of the primary and backup paths, and secondly, in ensuring a balanced load of the communication links of the network, which meets the requirements of the traffic engineering concept. The method provides implementation of link, node, path, and bandwidth protection schemes for fast re-routing in SDN. The separation in accordance with the interaction prediction principle along two hierarchical levels of the calculation functions of the primary (lower level) and backup (upper level) routes allowed to abandon the initial sufficiently large and nonlinear optimization problem by transiting to the iterative solution of linear optimization problems of half the dimension. The analysis of the proposed method confirmed its efficiency and effectiveness in terms of obtaining optimal solutions for ensuring balanced load of communication links and implementing the required network element protection schemes for fast re-routing in SDN.

Vertical dielectric screening of few-layer van der Waals semiconductors.

PubMed

Koo, Jahyun; Gao, Shiyuan; Lee, Hoonkyung; Yang, Li

2017-10-05

Vertical dielectric screening is a fundamental parameter of few-layer van der Waals two-dimensional (2D) semiconductors. However, unlike the widely-accepted wisdom claiming that the vertical dielectric screening is sensitive to the thickness, our first-principles calculation based on the linear response theory (within the weak field limit) reveals that this screening is independent of the thickness and, in fact, it is the same as the corresponding bulk value. This conclusion is verified in a wide range of 2D paraelectric semiconductors, covering narrow-gap ones and wide-gap ones with different crystal symmetries, providing an efficient and reliable way to calculate and predict static dielectric screening of reduced-dimensional materials. Employing this conclusion, we satisfactorily explain the tunable band gap in gated 2D semiconductors. We further propose to engineer the vertical dielectric screening by changing the interlayer distance via vertical pressure or hybrid structures. Our predicted vertical dielectric screening can substantially simplify the understanding of a wide range of measurements and it is crucial for designing 2D functional devices.

Dynamics and Melting of Finite Plasma Crystals

NASA Astrophysics Data System (ADS)

Ludwig, Patrick; K"Ahlert, Hanno; Baumgartner, Henning; Thomsen, Hauke; Bonitz, Michael

2009-11-01

Interacting few-particle systems in external trapping potentials are of strong current interest since they allow to realize and control strong correlation and quantum effects [1]. Here, we present our recent results on the structural and thermodynamic properties of the crystal-like Wigner phase of complex plasma confined in a 3D harmonic potential. We discuss the linear response of the strongly correlated system to external excitations, which can be described in terms of normal modes [2]. By means of first-principle simulations the details of the melting phase transitions of these mesoscopic systems are systematically analysed with the melting temperatures being determined by a modified Lindemann parameter for the pair distance fluctuations [3]. The critical temperatures turn out to be utmost sensitive to finite size effects (i.e., the exact particle number), and form of the (screened) interaction potential.[4pt] [1] PhD Thesis, P. Ludwig, U Rostock (2008)[0pt] [2] C. Henning et al., J. Phys. A 42, 214023 (2009)[0pt] [3] B"oning et al., Phys. Rev. Lett. 100, 113401 (2008)

Exploring the ring current of carbon nanotubes by first-principles calculations.

PubMed

Ren, Pengju; Zheng, Anmin; Xiao, Jianping; Pan, Xiulian; Bao, Xinhe

2015-02-01

Ring current is a fundamental concept to understand the nuclear magnetic resonance (NMR) properties and aromaticity for conjugated systems, such as carbon nanotubes (CNTs). Employing the recently developed gauge including projector augmented wave (GIPAW) method, we studied the ring currents of CNTs systematically and visualized their distribution. The ring current patterns are determined by the semiconducting or metallic properties of CNTs. The discrepancy is mainly caused by the axial component of external magnetic fields, whereas the radial component induced ring currents are almost independent of the electronic structures of CNTs, where the intensities of the ring currents are linearly related to the diameters of the CNTs. Although the ring currents induced by the radial component are more intense than those by the axial component, only the latter determines the overall NMR responses and aromaticity of the CNTs as well. Furthermore, the semiconducting CNTs are more aromatic than their metallic counterparts due to the existence of delocalized ring currents on the semiconducting CNTs. These fundamental features are of vital importance for the development of CNT-based nanoelectronics and applications in magnetic fields.

Exploring the ring current of carbon nanotubes by first-principles calculations

PubMed Central

Ren, Pengju; Zheng, Anmin; Xiao, Jianping; Pan, Xiulian

2015-01-01

Ring current is a fundamental concept to understand the nuclear magnetic resonance (NMR) properties and aromaticity for conjugated systems, such as carbon nanotubes (CNTs). Employing the recently developed gauge including projector augmented wave (GIPAW) method, we studied the ring currents of CNTs systematically and visualized their distribution. The ring current patterns are determined by the semiconducting or metallic properties of CNTs. The discrepancy is mainly caused by the axial component of external magnetic fields, whereas the radial component induced ring currents are almost independent of the electronic structures of CNTs, where the intensities of the ring currents are linearly related to the diameters of the CNTs. Although the ring currents induced by the radial component are more intense than those by the axial component, only the latter determines the overall NMR responses and aromaticity of the CNTs as well. Furthermore, the semiconducting CNTs are more aromatic than their metallic counterparts due to the existence of delocalized ring currents on the semiconducting CNTs. These fundamental features are of vital importance for the development of CNT-based nanoelectronics and applications in magnetic fields. PMID:29560175

Derivation of an applied nonlinear Schroedinger equation

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

Pitts, Todd Alan; Laine, Mark Richard; Schwarz, Jens

We derive from first principles a mathematical physics model useful for understanding nonlinear optical propagation (including filamentation). All assumptions necessary for the development are clearly explained. We include the Kerr effect, Raman scattering, and ionization (as well as linear and nonlinear shock, diffraction and dispersion). We explain the phenomenological sub-models and each assumption required to arrive at a complete and consistent theoretical description. The development includes the relationship between shock and ionization and demonstrates why inclusion of Drude model impedance effects alters the nature of the shock operator. Unclassified Unlimited Release

Simulink Model of the Ares I Upper Stage Main Propulsion System

NASA Technical Reports Server (NTRS)

Burchett, Bradley T.

2008-01-01

A numerical model of the Ares I upper stage main propulsion system is formulated based on first principles. Equation's are written as non-linear ordinary differential equations. The GASP fortran code is used to compute thermophysical properties of the working fluids. Complicated algebraic constraints are numerically solved. The model is implemented in Simulink and provides a rudimentary simulation of the time history of important pressures and temperatures during re-pressurization, boost and upper stage firing. The model is validated against an existing reliable code, and typical results are shown.

Autonomy, consent and responsability. Part 1: limitations of the principle of autonomy as a foundation of informed consent.

PubMed

Mellado, J M

2016-01-01

Legal recognition of patient's rights aspired to change clinical relationship and medical lex artis. However, its implementation has been hampered by the scarcity of resources and the abundance of regulations. For several years, autonomy, consent, and responsibility have formed one of the backbones of the medical profession. However, they have sparked controversy and professional discomfort. In the first part of this article, we examine the conceptual and regulatory limitations of the principle of autonomy as the basis of informed consent. We approach the subject from philosophical, historical, legal, bioethical, deontological, and professional standpoints. In the second part, we cover the viability of informed consent in health care and its relationship with legal responsibility. Copyright © 2016 SERAM. Publicado por Elsevier España, S.L.U. All rights reserved.

Piezospectroscopy and first-principles calculations of the nitrogen-vacancy center in gallium arsenide

NASA Astrophysics Data System (ADS)

Kovac, Nicola; Künneth, Christopher; Alt, Hans Christian

2018-04-01

The nitrogen-vacancy (NV) center occurs in GaAs bulk crystals doped or implanted with nitrogen. The local vibration of nitrogen gives rise to a sharp infrared absorption band at 638 cm-1, exhibiting a fine structure due to the different masses of neighboring 69Ga and 71Ga host isotopes. Piezospectroscopic investigations in the crystallographic ⟨ 100 ⟩ direction prove that the center has C3v point symmetry, which is weakly perturbed by the isotope effect. The stress-induced shifts of some band components show an unusual non-linear behavior that can be explained by coupling between the isotope and the stress splitting. First-principles density-functional theory calculations are in full accordance with the experiments and confirm the C3v symmetry, caused by relaxation of the nitrogen atom from the anion lattice site towards the nearest-neighbor Ga plane. Furthermore, the calculations indicate the -3 charge state of the center as the most stable one for nearly all Fermi level positions. The NV center in GaAs is structurally analogous to the same center in diamond.

First principles study of the ground state properties of Si, Ga, and Ge doped Fe50Al50

NASA Astrophysics Data System (ADS)

Pérez, Carlos Ariel Samudio; dos Santos, Antonio Vanderlei

2018-06-01

The first principles calculation of the structural, electronic and associated properties of the Fe50Al50 alloy (B2 phase) doped by s-p elements (Im = Si, Ga, and Ge) are performed as a function of the atomic concentration on the basis of the Full Potential Linear Augmented Plane Wave (FP-LAPW) method as implemented in the WIEN2k code. The Al substitution by Im (Si and Ge) atoms (principally at a concentration of 6.25 at%) induces a pronounced redistribution of the electronic charge leading to a strong Fe-Im interaction with covalent bonding character. At the same time, decrease the lattice volume (V) while increase the bulk modulus (B). For the alloys containing Ga, the Fe-Ga interaction is also observed but the V and B of the alloy are very near to that of pure Fe-Al alloy. The magnetic moment and hyperfine parameters observed at the lattice sites of studied alloys also show variations, they increase or decrease in relation to that in Fe50Al50 according to the Im that substitutes Al.

Synthesis, characterization and chemical stability of silicon dichalcogenides, Si(Se xS 1₋x) 2

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

Chen, Chen; Zhang, Xiaotian; Krishna, Lakshmi

Silicon dichalcogenides have an intriguing crystal structure consisting of long tetrahedral chains held together by van der Waals forces but the electronic and optical properties have been less explored. In the present work, bulk SiSe 2, SiS 2, and Si(Se xS 1-x) 2 were synthesized by the congruent melt growth method and characterized by Raman spectroscopy, X-ray Diffraction and UV/visible/IR transmission measurements supported by first-principles calculations. First-principles calculations reveal a nearly linear decrease of band gap energy in Si(Se xS 1-x) 2 with increasing Se content, i.e., from SiS 2 to SiSe 2 which corresponds with a blue-shift in themore » transmission spectra from bulk SiSe 2 to Si(Se 0.6S 0.4) 2, and to SiS 2. Air stability tests demonstrate the formation of toxic H 2Se/H 2S gas from sample oxidation at room temperature upon exposure to ambient air, and great care should be paid when handling these materials.« less

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

First-principles calculations of finite temperature Sc and O NMR parameters in Pb(Sc2/3W1/3)O3

NASA Astrophysics Data System (ADS)

Krakauer, Henry; Walter, Eric J.; Ellden, Jeremy; Hoatson, Gina L.; Vold, Robert L.

2012-02-01

Understanding the dynamics of complex relaxor ferroelectrics is important to characterizing their large electromechanical coupling. Preliminary NMR measurements of Sc electric-field-gradients (EFG) in Pb(Sc2/3W1/3)O3 (PSW) show a strong temperature dependence in the range T = 250 - 330 K. To understand this behavior, we use the first-principles GIPAWootnotetextC. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001); method within the Quantum Espresso (QE) packageootnotetextP. Giannozzi et al., Journal of Physics: Condensed Matter 21, 395502 (2009) to calculate ^45Sc and ^17O chemical-shifts and EFG tensors. To study finite temperature effects, we incorporate the thermal expansion of the lattice and sample thermal disorder, using the phonon degrees of freedom. As in our previous studies of perovksites,ootnotetextD. L. Pechkis, E. J. Walter, and H. Krakauer. J. Chem. Phys. 135, 114507 (2011); ibid. 131, 184511 (2009) we show that the ^17O chemical shifts in PSW also exhibit a linear correlation with the nearest-neighbor B-O bond length.

Synthesis, characterization and chemical stability of silicon dichalcogenides, Si(SexS1-x)2

NASA Astrophysics Data System (ADS)

Chen, Chen; Zhang, Xiaotian; Krishna, Lakshmi; Kendrick, Chito; Shang, Shun-Li; Toberer, Eric; Liu, Zi-Kui; Tamboli, Adele; Redwing, Joan M.

2016-10-01

Silicon dichalcogenides have an intriguing crystal structure consisting of long tetrahedral chains held together by van der Waals forces but the electronic and optical properties have been less explored. In the present work, bulk SiSe2, SiS2, and Si(SexS1-x)2 were synthesized by the congruent melt growth method and characterized by Raman spectroscopy, X-ray Diffraction and UV/visible/IR transmission measurements supported by first-principles calculations. First-principles calculations reveal a nearly linear decrease of band gap energy in Si(SexS1-x)2 with increasing Se content, i.e., from SiS2 to SiSe2 which corresponds with a blue-shift in the transmission spectra from bulk SiSe2 to Si(Se0.6S0.4)2, and to SiS2. Air stability tests demonstrate the formation of toxic H2Se/H2S gas from sample oxidation at room temperature upon exposure to ambient air, and great care should be paid when handling these materials.

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

NASA Astrophysics Data System (ADS)

Mubarak, A. A.; Al-Omari, Saleh

2015-05-01

We present first-principles calculations of the structural, elastic, electronic, magnetic and optical properties for RbFeF3 and RbNiF3. The full-potential linear augmented plan wave (FP-LAPW) method within the density functional theory was utilized to perform the present calculations. We employed the generalized gradient approximation as exchange-correlation potential. It was found that the calculated analytical lattice parameters agree with previous studies. The analysis of elastic constants showed that the present compounds are elastically stable and anisotropic. Moreover, both compounds are classified as a ductile compound. The calculations of the band structure and density functional theory revealed that the RbFeF3 compound has a half-metallic behavior while the RbNiF3 compound has a semiconductor behavior with indirect (M-Γ) band gap. The ferromagnetic behavior was studied for both compounds. The optical properties were calculated for the radiation of up to 40 eV. A beneficial optics technology is predicted as revealed from the optical spectra.

Zn(x)Cd(1-x)Se nanomultipods with tunable band gaps: synthesis and first-principles calculations.

PubMed

Wei, Hao; Su, Yanjie; Han, Ziyi; Li, Tongtong; Ren, Xinglong; Yang, Zhi; Wei, Liangming; Cong, Fengsong; Zhang, Yafei

2013-06-14

In this paper, we demonstrate that ZnxCd1-xSe nanomultipods can be synthesized via a facile and nontoxic solution-based method. Interesting aspects of composition, morphology and optical properties were deeply explored. The value of Zn/(Zn+Cd) could be altered across the entire range from 0.08 to 0.86 by varying the ratio of cation precursor contents. The band gap energy could be linearly tuned from 1.88 to 2.48 eV with respect to the value of Zn/(Zn+Cd). The experiment also showed that oleylamine played a dominant role in the formation of multipod structure. A possible growth mechanism was further suggested. First-principles calculations of band gap energy and density of states in the Vienna ab initio simulation package code were performed to verify the experimental variation tendency of the band gap. Computational results indicated that dissimilarities of electronic band structures and orbital constitutions determined the tunable band gap of the as-synthesized nanomultipod, which might be promising for versatile applications in relevant areas of solar cells, biomedicine, sensors, catalysts and so on.

Pedestrian detection in crowded scenes with the histogram of gradients principle

NASA Astrophysics Data System (ADS)

Sidla, O.; Rosner, M.; Lypetskyy, Y.

2006-10-01

This paper describes a close to real-time scale invariant implementation of a pedestrian detector system which is based on the Histogram of Oriented Gradients (HOG) principle. Salient HOG features are first selected from a manually created very large database of samples with an evolutionary optimization procedure that directly trains a polynomial Support Vector Machine (SVM). Real-time operation is achieved by a cascaded 2-step classifier which uses first a very fast linear SVM (with the same features as the polynomial SVM) to reject most of the irrelevant detections and then computes the decision function with a polynomial SVM on the remaining set of candidate detections. Scale invariance is achieved by running the detector of constant size on scaled versions of the original input images and by clustering the results over all resolutions. The pedestrian detection system has been implemented in two versions: i) fully body detection, and ii) upper body only detection. The latter is especially suited for very busy and crowded scenarios. On a state-of-the-art PC it is able to run at a frequency of 8 - 20 frames/sec.

First-Principles Study on the Structural and Magnetic Properties of Iron Hydride

NASA Astrophysics Data System (ADS)

Tsumuraya, Takao; Matsuura, Yasuyuki; Shishidou, Tatsuya; Oguchi, Tamio

2012-06-01

The magnetic and structural properties of iron hydride FeH with the double hexagonal close-packed (dhcp) and hexagonal close-packed (hcp) structures are investigated by first-principles density-functional theory calculations with a spin-polarized form of generalized gradient approximation. All the calculations are performed using all-electron full-potential linearized augmented plane wave method. Both dhcp and hcp FeH are ferromagnetic at ambient pressure. The ferromagnetic ordering of the dhcp structure collapses at a pressure of 48 GPa, while that of the hcp structure vanishes gradually from 48 GPa. The modification in the density of states (DOS) due to the applied pressure causes the collapse of the magnetization. The difference in magnetic moment reduction between dhcp and hcp FeH is attributed to their DOS around the Fermi level. The calculated magnetocrystalline anisotropy energies between in-plane and out-of-plane spin orientations are found to be 124 μeV/Fe for the dhcp structure, and 100 μeV/Fe for the hcp structure. The easy axis is in-plane direction for both structures.

Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study

NASA Astrophysics Data System (ADS)

Fu, Jiaqi; Song, Tielei; Liang, Xixia; Zhao, Guojun

2018-04-01

To understand the interaction mechanism for the oxygen adsorption on AlGaN surface, herein, we built the possible models of oxygen adsorption on Al0.25Ga0.75N (0001) surface. For different oxygen coverage, three kinds of adsorption site are considered. Then the favorable adsorption sites are characterized by first principles calculation for (2 × 2) supercell of Al0.25Ga0.75N (0001) surface. On basis of the optimal adsorption structures, our calculated results show that all the adsorption processes are exothermic, indicating that the (0001) surface orientation is active towards the adsorption of oxygen. The doping of Al is advantage to the adsorption of O atom. Additionally, the adsorption energy decreases with reducing the oxygen coverage, and the relationship between them is approximately linear. Owing to the oxygen adsorption, the surface states in the fundamental band gap are significant reduced with respect to the free Al0.25Ga0.75N (0001) surface. Moreover, the optical properties on different oxygen coverage are also discussed.

Theoretical investigations on diamondoids (CnHm, n = 10-41): Nomenclature, structural stabilities, and gap distributions

NASA Astrophysics Data System (ADS)

Wang, Ya-Ting; Zhao, Yu-Jun; Liao, Ji-Hai; Yang, Xiao-Bao

2018-01-01

Combining the congruence check and the first-principles calculations, we have systematically investigated the structural stabilities and gap distributions of possible diamondoids (CnHm) with the carbon numbers (n) from 10 to 41. A simple method for the nomenclature is proposed, which can be used to distinguish and screen the candidates with high efficiency. Different from previous theoretical studies, the possible diamondoids can be enumerated according to our nomenclature, without any pre-determination from experiments. The structural stabilities and electronic properties have been studied by density functional based tight binding and first-principles methods, where a nearly linear correlation is found between the energy gaps obtained by these two methods. According to the formation energy of structures, we have determined the stable configurations as a function of chemical potential. The maximum and minimum energy gaps are found to be dominated by the shape of diamondoids for clusters with a given number of carbon atoms, while the gap decreases in general as the size increases due to the quantum confinement.

Synergistic effect of alloying elements doping and external pressure on the elastic property of Ni{sub 3}Al: A first-principles study

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

Li, C., E-mail: lichun@nwpu.edu.cn; Shang, J.; Yue, Z.

2015-07-15

In this paper, the basic electronic structures and elastic properties of Ni{sub 3}Al doping with alloying elements (Re, Cr, and Mo) under different pressures have been investigated using first-principles calculations based on density functional theory. It is shown that both alloying elements and external applied pressure contribute positively to the elastic properties of Ni{sub 3}Al, and the configurations of the compounds remain almost unchanged. The calculated elastic constants and moduli increase linearly with the pressure increasing from 0 and 40 GPa. Among the alloying elements studied in the present work, Re exhibits the most significant effect compared with the othermore » elements, showing its practical importance. Especially, if both alloying elements doping and pressure effects are considered simultaneously, which has not been considered previously, the studied compounds exhibit an even better elastic property than the simple superposition of the two influences. Such synergistic effect demonstrates promising applications of Ni-based single crystal superalloys in possible extreme mechanical environments.« less

Investigation of a low-cost magneto-inductive magnetometer for space science applications

NASA Astrophysics Data System (ADS)

Regoli, Leonardo H.; Moldwin, Mark B.; Pellioni, Matthew; Bronner, Bret; Hite, Kelsey; Sheinker, Arie; Ponder, Brandon M.

2018-03-01

A new sensor for measuring low-amplitude magnetic fields that is ideal for small spacecraft is presented. The novel measurement principle enables the fabrication of a low-cost sensor with low power consumption and with measuring capabilities that are comparable to recent developments for CubeSat applications. The current magnetometer, a software-modified version of a commercial sensor, is capable of detecting fields with amplitudes as low as 8.7 nT at 40 Hz and 2.7 nT at 1 Hz, with a noise floor of 4 pT/Hz at 1 Hz. The sensor has a linear response to less than 3 % over a range of ±100 000 nT. All of these features make the magneto-inductive principle a promising technology for the development of magnetic sensors for both space-borne and ground-based applications to study geomagnetic activity.

The stability cycle—A universal pathway for the stability of films over topography

NASA Astrophysics Data System (ADS)

Schörner, Mario; Aksel, Nuri

2018-01-01

In the present study on the linear stability of gravity-driven Newtonian films flowing over inclined topographies, we consider a fundamental question: Is there a universal principle, being valid to describe the parametric evolution of the flow's stability chart for variations of different system parameters? For this sake, we first screened all experimental and numerical stability charts available in the literature. In a second step, we performed experiments to fill the gaps which remained. Variations of the fluid's viscosity and the topography's specific shape, amplitude, wavelength, tip width, and inclination were considered. That way, we identified a set of six characteristic patterns of stability charts to be sufficient to describe and unify all results on the linear stability of Newtonian films flowing over undulated inclines. We unveiled a universal pathway—the stability cycle—along which the linear stability charts of all considered Newtonian films flowing down periodically corrugated inclines evolved when the system parameters were changed.

The seasonal response of the Held-Suarez climate model to prescribed ocean temperature anomalies. II - Dynamical analysis

NASA Technical Reports Server (NTRS)

Phillips, T. J.

1984-01-01

The heating associated with equatorial, subtropical, and midlatitude ocean temperature anamolies in the Held-Suarez climate model is analyzed. The local and downstream response to the anomalies is analyzed, first by examining the seasonal variation in heating associated with each ocean temperature anomaly, and then by combining knowledge of the heating with linear dynamical theory in order to develop a more comprehensive explanation of the seasonal variation in local and downstream atmospheric response to each anomaly. The extent to which the linear theory of propagating waves can assist the interpretation of the remote cross-latitudinal response of the model to the ocean temperature anomalies is considered. Alternative hypotheses that attempt to avoid the contradictions inherent in a strict application of linear theory are investigated, and the impact of sampling errors on the assessment of statistical significance is also examined.

Immunology and Homeopathy. 5. The Rationale of the ‘Simile’

PubMed Central

Ortolani, Riccardo; Pontarollo, Francesco; Pitari, Giuseppina; Conforti, Anita

2007-01-01

The foundation of homeopathic medicine is the ‘Similia Principle’, also known as the ‘Principle of Similarity’ or also as the ‘Simile’, which reflects the inversion of pharmacological effects in healthy subjects as compared with sick ones. This article describes the inversion of effects, a widespread medical phenomenon, through three possible mechanisms: non-linearity of dose–response relationship, different initial pathophysiological states of the organism, and pharmacodynamics of body response to the medicine. Based on the systemic networks which play an important role in response to stress, a unitary and general model is designed: homeopathic medicines could interact with sensitive (primed) regulation systems through complex information, which simulate the disorders of natural disease. Reorganization of regulation systems, through a coherent response to the medicine, could pave the way to the healing of the cellular, tissue and neuro-immuno-endocrine homeodynamics. Preliminary evidence is suggesting that even ultra-low doses and high-dilutions of drugs may incorporate structural or frequency information and interact with chaotic dynamics and physical-electromagnetic levels of regulation. From the clinical standpoint, the ‘simile’ can be regarded as a heuristic principle, according to which the detailed knowledge of pathogenic effects of drugs, associated with careful analysis of signs and symptoms of the ill subject, could assist in identifying homeopathic remedies with high grade of specificity for the individual case. PMID:17549232

Method and apparatus for measuring web material wound on a reel

NASA Technical Reports Server (NTRS)

Muller, R. M. (Inventor)

1977-01-01

The method and apparatus for measuring the number of layers of a web material of known thickness wound on a storage or take-up reel is presented. The method and apparatus are based on the principle that, at a relatively large radius, the loci of layers of a thin web wound on the reel approximate a family of concentric circles having radii respectively successively increasing by a length equal to the web thickness. Tachometer pulses are generated in response to linear movement of the web and reset pulses are generated in response to rotation of the reel. A digital circuit, responsive to the tachometer and reset pulses, generates data indicative of the layer number of any layer of the web and of position of the web within the layer without requiring numerical interpolation.

Simulations of water nano-confined between corrugated planes

NASA Astrophysics Data System (ADS)

Zubeltzu, Jon; Artacho, Emilio

2017-11-01

Water confined to nanoscale widths in two dimensions between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining materials. In this work, we study the response of such nanoconfined water to the imposition of a periodicity in the confinement by means of computer simulations, both using empirical potentials and from first-principles. For that we propose a periodic confining potential emulating the atomistic oscillation of the confining walls, which allows varying the lattice parameter and amplitude of the oscillation. We do it for a triangular lattice, with several values of the lattice parameter: one which is ideal for commensuration with layers of Ih ice and other values that would correspond to more realistic substrates. For the former, the phase diagram shows an overall rise of the melting temperature. The liquid maintains a bi-layer triangular structure, however, despite the fact that it is not favoured by the external periodicity. The first-principles liquid is significantly affected by the modulation in its layering and stacking even at relatively small amplitudes of the confinement modulation. Beyond some critical modulation amplitude, the hexatic phase present in flat confinement is replaced by a trilayer crystalline phase unlike any of the phases encountered for flat confinement. For more realistic lattice parameters, the liquid does not display higher tendency to freeze, but it clearly shows inhomogeneous behaviour as the strength of the rugosity increases. In spite of this expected inhomogeneity, the structural and dynamical response of the liquid is surprisingly insensitive to the external modulation. Although the first-principles calculations give a more triangular liquid than the one observed with empirical potentials (TIP4P/2005), both agree remarkably well for the main conclusions of the study.

Development of Curved-Plate Elements for the Exact Buckling Analysis of Composite Plate Assemblies Including Transverse-Shear Effects

NASA Technical Reports Server (NTRS)

McGowan, David Michael

1997-01-01

The analytical formulation of curved-plate non-linear equilibrium equations including transverse-shear-deformation effects is presented. The formulation uses the principle of virtual work. A unified set of non-linear strains that contains terms from both physical and tensorial strain measures is used. Linearized, perturbed equilibrium equations (stability equations) that describe the response of the plate just after buckling occurs are then derived after the application of several simplifying assumptions. These equations are then modified to allow the reference surface of the plate to be located at a distance z(sub c) from the centroidal surface. The implementation of the new theory into the VICONOPT exact buckling and vibration analysis and optimum design computer program is described as well. The terms of the plate stiffness matrix using both Classical Plate Theory (CPT) and first-order Shear-Deformation Plate Theory (SDPT) are presented. The necessary steps to include the effects of in-plane transverse and in-plane shear loads in the in-plane stability equations are also outlined. Numerical results are presented using the newly implemented capability. Comparisons of results for several example problems with different loading states are made. Comparisons of analyses using both physical and tensorial strain measures as well as CPT and SDPF are also made. Results comparing the computational effort required by the new analysis to that of the analysis currently in the VICONOPT program are presented. The effects of including terms related to in-plane transverse and in-plane shear loadings in the in-plane stability equations are also examined. Finally, results of a design-optimization study of two different cylindrical shells subject to uniform axial compression are presented.

Wave induced density modification in RF sheaths and close to wave launchers

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

Van Eester, D., E-mail: d.van.eester@fz-juelich.de; Crombé, K.; Department of Applied Physics, Ghent University, Ghent

2015-12-10

With the return to full metal walls - a necessary step towards viable fusion machines - and due to the high power densities of current-day ICRH (Ion Cyclotron Resonance Heating) or RF (radio frequency) antennas, there is ample renewed interest in exploring the reasons for wave-induced sputtering and formation of hot spots. Moreover, there is experimental evidence on various machines that RF waves influence the density profile close to the wave launchers so that waves indirectly influence their own coupling efficiency. The present study presents a return to first principles and describes the wave-particle interaction using a 2-time scale modelmore » involving the equation of motion, the continuity equation and the wave equation on each of the time scales. Through the changing density pattern, the fast time scale dynamics is affected by the slow time scale events. In turn, the slow time scale density and flows are modified by the presence of the RF waves through quasilinear terms. Although finite zero order flows are identified, the usual cold plasma dielectric tensor - ignoring such flows - is adopted as a first approximation to describe the wave response to the RF driver. The resulting set of equations is composed of linear and nonlinear equations and is tackled in 1D in the present paper. Whereas the former can be solved using standard numerical techniques, the latter require special handling. At the price of multiple iterations, a simple ’derivative switch-on’ procedure allows to reformulate the nonlinear problem as a sequence of linear problems. Analytical expressions allow a first crude assessment - revealing that the ponderomotive potential plays a role similar to that of the electrostatic potential arising from charge separation - but numerical implementation is required to get a feeling of the full dynamics. A few tentative examples are provided to illustrate the phenomena involved.« less

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Convergence of linear acceleration and yaw rotation signals on non-eye movement neurons in the vestibular nucleus of macaques.

PubMed

Newlands, Shawn D; Abbatematteo, Ben; Wei, Min; Carney, Laurel H; Luan, Hongge

2018-01-01

Roughly half of all vestibular nucleus neurons without eye movement sensitivity respond to both angular rotation and linear acceleration. Linear acceleration signals arise from otolith organs, and rotation signals arise from semicircular canals. In the vestibular nerve, these signals are carried by different afferents. Vestibular nucleus neurons represent the first point of convergence for these distinct sensory signals. This study systematically evaluated how rotational and translational signals interact in single neurons in the vestibular nuclei: multisensory integration at the first opportunity for convergence between these two independent vestibular sensory signals. Single-unit recordings were made from the vestibular nuclei of awake macaques during yaw rotation, translation in the horizontal plane, and combinations of rotation and translation at different frequencies. The overall response magnitude of the combined translation and rotation was generally less than the sum of the magnitudes in responses to the stimuli applied independently. However, we found that under conditions in which the peaks of the rotational and translational responses were coincident these signals were approximately additive. With presentation of rotation and translation at different frequencies, rotation was attenuated more than translation, regardless of which was at a higher frequency. These data suggest a nonlinear interaction between these two sensory modalities in the vestibular nuclei, in which coincident peak responses are proportionally stronger than other, off-peak interactions. These results are similar to those reported for other forms of multisensory integration, such as audio-visual integration in the superior colliculus. NEW & NOTEWORTHY This is the first study to systematically explore the interaction of rotational and translational signals in the vestibular nuclei through independent manipulation. The results of this study demonstrate nonlinear integration leading to maximum response amplitude when the timing and direction of peak rotational and translational responses are coincident.

Teaching Typewriting. Delta Pi Epsilon Rapid Reader No. 3.

ERIC Educational Resources Information Center

McLean, Gary N.

This teaching guide provides secondary and postsecondary business teachers with ideas for teaching typewriting and evaluating students. Content is presented in seven sections. The first section discusses learning principles as they relate to psychomotor skill development including, stimulus-response, association, knowledge of results, temporal…

Effect of the tetrahedral groups on the optical properties of LaBRO{sub 5} (R = Si and Ge): A first-principles study

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

Li, Linping; School of Physics Science and Technology, Xinjiang University, Urumqi 830046; Jing, Qun

2015-09-21

As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and borogermanates, which contain NLO-active groups such as B-O, Si-O, and Ge-O groups, have fascinated many material scientists' research enthusiasm. In this paper, the electronic structures and optical properties of two isostructural noncentrosymmetric crystals LaBRO{sub 5} (R = Si and Ge) have been studied by the first-principles method. Combined with the analyses of the SHG-density and the localized electron-density difference, contributions of the constituent tetrahedra to the total NLO responses are investigated. Eventually, BO{sub 4} and GeO{sub 4} groups give nearly equal contributions to the SHG effect of LaBGeO{sub 5}, but formore » LaBSiO{sub 5}, SiO{sub 4} groups express stronger SHG response than that of BO{sub 4}. Such interesting conclusion is consistent with the distortion index analyses and dipole moment.« less

Enhanced carbon monoxide sensing properties of TiO2 with exposed (0 0 1) facet: A combined first-principle and experimental study

NASA Astrophysics Data System (ADS)

Zhang, Yuxuan; Zeng, Wen; Ye, Hong; Li, Yanqiong

2018-06-01

In the present study, crystal-facet-dependent gas sensing performance was thoroughly investigated and sensing mechanism of TiO2 was elaborated in depth. Anatase TiO2 nano-polyhedron with highly reactive (0 0 1) facet was successfully synthesized via a one-pot hydrothermal method using fluoride as facet stabilizer and was utilized for fabrication of carbon monoxide gas sensors, followed by characterization of microstructure, phase-purity and gas-sensing properties. Chemiresistive properties of (0 0 1)-dominated gas sensor exhibit superior response to CO with a maximum response of 27.9 at 300 ppm in optimum working temperature as 350 °C. Particularly, first-principle calculation was carried out to expound the sensing mechanism, which shows that CO adsorption on (0 0 1) facet is more stable and favorable than that on normally exposed (1 0 1) facet, corroborating the reactive nature of (0 0 1) facet.

Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase.

PubMed

Chen, Jia; Li, Ye-Fei; Sit, Patrick; Selloni, Annabella

2013-12-18

Titanium dioxide (TiO2) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron transfer (PCET), which is considered responsible for the large OER overpotential on TiO2. We use a periodic model of the TiO2/water interface that includes a slab of anatase TiO2 and explicit water molecules, sample the solvent configurations by first principles molecular dynamics, and determine the energy profiles of the two electronic states involved in the electron transfer (ET) by hybrid functional calculations. Our results suggest that the first PCET is sequential, with the ET following the proton transfer. The ET occurs via an inner sphere process, which is facilitated by a state in which one electronic hole is shared by the two oxygen ions involved in the transfer.

How multiplicity determines entropy and the derivation of the maximum entropy principle for complex systems.

PubMed

Hanel, Rudolf; Thurner, Stefan; Gell-Mann, Murray

2014-05-13

The maximum entropy principle (MEP) is a method for obtaining the most likely distribution functions of observables from statistical systems by maximizing entropy under constraints. The MEP has found hundreds of applications in ergodic and Markovian systems in statistical mechanics, information theory, and statistics. For several decades there has been an ongoing controversy over whether the notion of the maximum entropy principle can be extended in a meaningful way to nonextensive, nonergodic, and complex statistical systems and processes. In this paper we start by reviewing how Boltzmann-Gibbs-Shannon entropy is related to multiplicities of independent random processes. We then show how the relaxation of independence naturally leads to the most general entropies that are compatible with the first three Shannon-Khinchin axioms, the (c,d)-entropies. We demonstrate that the MEP is a perfectly consistent concept for nonergodic and complex statistical systems if their relative entropy can be factored into a generalized multiplicity and a constraint term. The problem of finding such a factorization reduces to finding an appropriate representation of relative entropy in a linear basis. In a particular example we show that path-dependent random processes with memory naturally require specific generalized entropies. The example is to our knowledge the first exact derivation of a generalized entropy from the microscopic properties of a path-dependent random process.

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy of compounds with low crystal symmetry. The fruitfulness of this approach for the analysis of complex magnetic structures is illustrated in a number of examples, including the quantitative description of the spin canting in YTiO3 and LaMnO3, formation of the spin-spiral order in BiFeO3, and the magnetic inversion symmetry breaking in BiMnO3, which gives rise to both ferroelectric activity and DM interactions, responsible for the ferromagnetism. In all these cases, the use of SCLR tremendously reduces the computational efforts related to the search for noncollinear magnetic structures in the ground state.

Compact tunable silicon photonic differential-equation solver for general linear time-invariant systems.

PubMed

Wu, Jiayang; Cao, Pan; Hu, Xiaofeng; Jiang, Xinhong; Pan, Ting; Yang, Yuxing; Qiu, Ciyuan; Tremblay, Christine; Su, Yikai

2014-10-20

We propose and experimentally demonstrate an all-optical temporal differential-equation solver that can be used to solve ordinary differential equations (ODEs) characterizing general linear time-invariant (LTI) systems. The photonic device implemented by an add-drop microring resonator (MRR) with two tunable interferometric couplers is monolithically integrated on a silicon-on-insulator (SOI) wafer with a compact footprint of ~60 μm × 120 μm. By thermally tuning the phase shifts along the bus arms of the two interferometric couplers, the proposed device is capable of solving first-order ODEs with two variable coefficients. The operation principle is theoretically analyzed, and system testing of solving ODE with tunable coefficients is carried out for 10-Gb/s optical Gaussian-like pulses. The experimental results verify the effectiveness of the fabricated device as a tunable photonic ODE solver.

First-Principles Study of Antimony Doping Effects on the Iron-Based Superconductor CaFe(SbxAs1-x)2

NASA Astrophysics Data System (ADS)

Nagai, Yuki; Nakamura, Hiroki; Machida, Masahiko; Kuroki, Kazuhiko

2015-09-01

We study antimony doping effects on the iron-based superconductor CaFe(SbxAs1-x)2 by using the first-principles calculation. The calculations reveal that the substitution of a doped antimony atom into As of the chainlike As layers is more stable than that into FeAs layers. This prediction can be checked by experiments. Our results suggest that doping homologous elements into the chainlike As layers, which only exist in the novel 112 system, is responsible for rising up the critical temperature. We discuss antimony doping effects on the electronic structure. It is found that the calculated band structures with and without the antimony doping are similar to each other within our framework.

The great American solar eclipse of August 21, 2017; new understanding of the response of the upper atmosphere and ionosphere.

NASA Astrophysics Data System (ADS)

Drob, D. P.; Huba, J.; Kordella, L.; Earle, G. D.; Ridley, A. J.

2017-12-01

The great American solar eclipse of August 21, 2017 provides a unique opportunity to study the basic physics of the upper atmosphere and ionosphere. While the effects of solar eclipses on the upper atmosphere and ionosphere have been studied since the 1930s, and later matured in the last several decades, recent advances in first principles numerical models and multi-instrument observational capabilities continue to provide new insights. Upper atmospheric eclipse phenomena such as ionospheric conjugate effects and the generation of a thermospheric bow wave that propagates into the nightside are simulated with high-resolution first principles upper atmospheric models and compared with observations to validate this understanding.

Issues in vibration energy harvesting

NASA Astrophysics Data System (ADS)

Zhang, Hui; Corr, Lawrence R.; Ma, Tianwei

2018-05-01

In this study, fundamental issues related to bandwidth and nonlinear resonance in vibrational energy harvesting devices are investigated. The results show that using bandwidth as a criterion to measure device performance can be misleading. For a linear device, an enlarged bandwidth is achieved at the cost of sacrificing device performance near resonance, and thus widening the bandwidth may offer benefits only when the natural frequency of the linear device cannot match the dominant excitation frequency. For a nonlinear device, since the principle of superposition does not apply, the ''broadband" performance improvements achieved for single-frequency excitations may not be achievable for multi-frequency excitations. It is also shown that a large-amplitude response based on the traditional ''nonlinear resonance" does not always result in the optimal performance for a nonlinear device because of the negative work done by the excitation, which indicates energy is returned back to the excitation. Such undesired negative work is eliminated at global resonance, a generalized resonant condition for both linear and nonlinear systems. While the linear resonance is a special case of global resonance for a single-frequency excitation, the maximum potential of nonlinear energy harvesting can be reached for multi-frequency excitations by using global resonance to simultaneously harvest energy distributed over multiple frequencies.

Contact Prediction for Beta and Alpha-Beta Proteins Using Integer Linear Optimization and its Impact on the First Principles 3D Structure Prediction Method ASTRO-FOLD

PubMed Central

Rajgaria, R.; Wei, Y.; Floudas, C. A.

2010-01-01

An integer linear optimization model is presented to predict residue contacts in β, α + β, and α/β proteins. The total energy of a protein is expressed as sum of a Cα – Cα distance dependent contact energy contribution and a hydrophobic contribution. The model selects contacts that assign lowest energy to the protein structure while satisfying a set of constraints that are included to enforce certain physically observed topological information. A new method based on hydrophobicity is proposed to find the β-sheet alignments. These β-sheet alignments are used as constraints for contacts between residues of β-sheets. This model was tested on three independent protein test sets and CASP8 test proteins consisting of β, α + β, α/β proteins and was found to perform very well. The average accuracy of the predictions (separated by at least six residues) was approximately 61%. The average true positive and false positive distances were also calculated for each of the test sets and they are 7.58 Å and 15.88 Å, respectively. Residue contact prediction can be directly used to facilitate the protein tertiary structure prediction. This proposed residue contact prediction model is incorporated into the first principles protein tertiary structure prediction approach, ASTRO-FOLD. The effectiveness of the contact prediction model was further demonstrated by the improvement in the quality of the protein structure ensemble generated using the predicted residue contacts for a test set of 10 proteins. PMID:20225257

Principles of cell-free genetic circuit assembly.

PubMed

Noireaux, Vincent; Bar-Ziv, Roy; Libchaber, Albert

2003-10-28

Cell-free genetic circuit elements were constructed in a transcription-translation extract. We engineered transcriptional activation and repression cascades, in which the protein product of each stage is the input required to drive or block the following stage. Although we can find regions of linear response for single stages, cascading to subsequent stages requires working in nonlinear regimes. Substantial time delays and dramatic decreases in output production are incurred with each additional stage because of a bottleneck at the translation machinery. Faster turnover of RNA message can relieve competition between genes and stabilize output against variations in input and parameters.

First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials

NASA Astrophysics Data System (ADS)

Gunst, Tue; Markussen, Troels; Stokbro, Kurt; Brandbyge, Mads

2016-01-01

We present density functional theory calculations of the phonon-limited mobility in n -type monolayer graphene, silicene, and MoS2. The material properties, including the electron-phonon interaction, are calculated from first principles. We provide a detailed description of the normalized full-band relaxation time approximation for the linearized Boltzmann transport equation (BTE) that includes inelastic scattering processes. The bulk electron-phonon coupling is evaluated by a supercell method. The method employed is fully numerical and does therefore not require a semianalytic treatment of part of the problem and, importantly, it keeps the anisotropy information stored in the coupling as well as the band structure. In addition, we perform calculations of the low-field mobility and its dependence on carrier density and temperature to obtain a better understanding of transport in graphene, silicene, and monolayer MoS2. Unlike graphene, the carriers in silicene show strong interaction with the out-of-plane modes. We find that graphene has more than an order of magnitude higher mobility compared to silicene in the limit where the silicene out-of-plane interaction is reduced to zero (by substrate interaction, clamping, or similar). If the out-of-plane interaction is not actively reduced, the mobility of silicene will essentially be zero. For MoS2, we obtain several orders of magnitude lower mobilities compared to graphene in agreement with other recent theoretical results. The simulations illustrate the predictive capabilities of the newly implemented BTE solver applied in simulation tools based on first-principles and localized basis sets.

First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene

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

Gu, Xiaokun; Yang, Ronggui, E-mail: Ronggui.Yang@Colorado.Edu

2015-01-14

There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic properties than graphene. However, its thermal transport properties have not been fully studied. In this paper, we apply the first-principles-based phonon Boltzmann transport equation to investigate the thermal conductivity of silicene as well as the phonon scattering mechanisms. Although both graphene and silicene are two-dimensional crystals with similar crystal structure, we find that phonon transport in silicene is quite different from that in graphene. The thermal conductivity of silicenemore » shows a logarithmic increase with respect to the sample size due to the small scattering rates of acoustic in-plane phonon modes, while that of graphene is finite. Detailed analysis of phonon scattering channels shows that the linear dispersion of the acoustic out-of-plane (ZA) phonon modes, which is induced by the buckled structure, makes the long-wavelength longitudinal acoustic phonon modes in silicene not as efficiently scattered as that in graphene. Compared with graphene, where most of the heat is carried by the acoustic out-of-plane (ZA) phonon modes, the ZA phonon modes in silicene only have ∼10% contribution to the total thermal conductivity, which can also be attributed to the buckled structure. This systematic comparison of phonon transport and thermal conductivity of silicene and graphene using the first-principle-based calculations shed some light on other two-dimensional materials, such as two-dimensional transition metal dichalcogenides.« less

Protection Relaying Scheme Based on Fault Reactance Operation Type

NASA Astrophysics Data System (ADS)

Tsuji, Kouichi

The theories of operation of existing relays are roughly divided into two types: one is the current differential types based on Kirchhoff's first law and the other is impedance types based on second law. We can apply the Kirchhoff's laws to strictly formulate fault phenomena, so the circuit equations are represented non linear simultaneous equations with variables fault point k and fault resistance Rf. This method has next two defect. 1) heavy computational burden for the iterative calculation on N-R method, 2) relay operator can not easily understand principle of numerical matrix operation. The new protection relay principles we proposed this paper focuses on the fact that the reactance component on fault point is almost zero. Two reactance Xf(S), Xf(R) on branch both ends are calculated by operation of solving linear equations. If signs of Xf(S) and Xf(R) are not same, it can be judged that the fault point exist in the branch. This reactance Xf corresponds to difference of branch reactance between actual fault point and imaginaly fault point. And so relay engineer can to understand fault location by concept of “distance". The simulation results using this new method indicates the highly precise estimation of fault locations compared with the inspected fault locations on operating transmission lines.

Response to "A Sketch of Politically Liberal Principles of Social Justice in Higher Education" by Barry L. Bull

ERIC Educational Resources Information Center

Kimball, Bruce A.

2012-01-01

The author wishes to thank Barry Bull for his excellent and stimulating paper, and he would like to pose five questions or points for his consideration in response. In preface to his first question, the author wants to say that he finds cogent and persuasive the discussion in the section "Issues for Political Liberalism in Higher Education" of…

Community-based first aid: a program report on the intersection of community-based participatory research and first aid education in a remote Canadian Aboriginal community.

PubMed

VanderBurgh, D; Jamieson, R; Beardy, J; Ritchie, S D; Orkin, A

2014-01-01

Community-based first aid training is the collaborative development of locally relevant emergency response training. The Sachigo Lake Wilderness Emergency Response Education Initiative was developed, delivered, and evaluated through two intensive 5-day first aid courses. Sachigo Lake First Nation is a remote Aboriginal community of 450 people in northern Ontario, Canada, with no local paramedical services. These courses were developed in collaboration with the community, with a goal of building community capacity to respond to medical emergencies. Most first aid training programs rely on standardized curriculum developed for urban and rural contexts with established emergency response systems. Delivering effective community-based first aid training in a remote Aboriginal community required specific adaptations to conventional first aid educational content and pedagogy. Three key lessons emerged during this program that used collaborative principles to adapt conventional first aid concepts and curriculum: (1) standardized approaches may not be relevant nor appropriate; (2) relationships between course participants and the people they help are relevant and important; (3) curriculum must be attentive to existing informal and formal emergency response systems. These lessons may be instructive for the development of other programs in similar settings.

Early response to psychological trauma--what GPs can do.

PubMed

Wade, Darryl; Howard, Alexandra; Fletcher, Susan; Cooper, John; Forbes, David

2013-09-01

There is a high prevalence of psychological trauma exposure among primary care patients. General practitioners are well placed to provide appropriate support for patients coping with trauma. This article outlines an evidence-based early response to psychological trauma. Psychological first aid is the preferred approach in providing early assistance to patients who have experienced a traumatic event. General practitioners can be guided by five empirically derived principles in their early response: promoting a sense of safety, calming, self efficacy, connectedness and hope. Structured psychological interventions, including psychological debriefing, are not routinely recommended in the first few weeks following trauma exposure. General practitioner self care is an important aspect of providing post-trauma patient care.

Cross hole GPR traveltime inversion using a fast and accurate neural network as a forward model

NASA Astrophysics Data System (ADS)

Mejer Hansen, Thomas

2017-04-01

Probabilistic formulated inverse problems can be solved using Monte Carlo based sampling methods. In principle both advanced prior information, such as based on geostatistics, and complex non-linear forward physical models can be considered. However, in practice these methods can be associated with huge computational costs that in practice limit their application. This is not least due to the computational requirements related to solving the forward problem, where the physical response of some earth model has to be evaluated. Here, it is suggested to replace a numerical complex evaluation of the forward problem, with a trained neural network that can be evaluated very fast. This will introduce a modeling error, that is quantified probabilistically such that it can be accounted for during inversion. This allows a very fast and efficient Monte Carlo sampling of the solution to an inverse problem. We demonstrate the methodology for first arrival travel time inversion of cross hole ground-penetrating radar (GPR) data. An accurate forward model, based on 2D full-waveform modeling followed by automatic travel time picking, is replaced by a fast neural network. This provides a sampling algorithm three orders of magnitude faster than using the full forward model, and considerably faster, and more accurate, than commonly used approximate forward models. The methodology has the potential to dramatically change the complexity of the types of inverse problems that can be solved using non-linear Monte Carlo sampling techniques.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

Harm reduction principles for healthcare settings.

PubMed

Hawk, Mary; Coulter, Robert W S; Egan, James E; Fisk, Stuart; Reuel Friedman, M; Tula, Monique; Kinsky, Suzanne

2017-10-24

Harm reduction refers to interventions aimed at reducing the negative effects of health behaviors without necessarily extinguishing the problematic health behaviors completely. The vast majority of the harm reduction literature focuses on the harms of drug use and on specific harm reduction strategies, such as syringe exchange, rather than on the harm reduction philosophy as a whole. Given that a harm reduction approach can address other risk behaviors that often occur alongside drug use and that harm reduction principles have been applied to harms such as sex work, eating disorders, and tobacco use, a natural evolution of the harm reduction philosophy is to extend it to other health risk behaviors and to a broader healthcare audience. Building on the extant literature, we used data from in-depth qualitative interviews with 23 patients and 17 staff members from an HIV clinic in the USA to describe harm reduction principles for use in healthcare settings. We defined six principles of harm reduction and generalized them for use in healthcare settings with patients beyond those who use illicit substances. The principles include humanism, pragmatism, individualism, autonomy, incrementalism, and accountability without termination. For each of these principles, we present a definition, a description of how healthcare providers can deliver interventions informed by the principle, and examples of how each principle may be applied in the healthcare setting. This paper is one of the firsts to provide a comprehensive set of principles for universal harm reduction as a conceptual approach for healthcare provision. Applying harm reduction principles in healthcare settings may improve clinical care outcomes given that the quality of the provider-patient relationship is known to impact health outcomes and treatment adherence. Harm reduction can be a universal precaution applied to all individuals regardless of their disclosure of negative health behaviors, given that health behaviors are not binary or linear but operate along a continuum based on a variety of individual and social determinants.

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.

Classroom Demonstrations of Polymer Principles Part II. Polymer Formation.

ERIC Educational Resources Information Center

Rodriguez, F.; And Others

1987-01-01

This is part two in a series on classroom demonstrations of polymer principles. Described is how large molecules can be assembled from subunits (the process of polymerization). Examples chosen include both linear and branched or cross-linked molecules. (RH)

A 10 Billion MeV Cyclotron

ERIC Educational Resources Information Center

Edge, R. D.

1974-01-01

Discusses the design of a device which serves to demonstrate the principle of acceleration and phase stability by accelerating gravitationally a ball bearing along a spiral groove. Application of the design principle to the acceleration aspect of a linear accelerator is recommended. (CC)

C-Command in the Grammars of Children with High Functioning Autism.

PubMed

Khetrapal, Neha; Thornton, Rosalind

2017-01-01

A recent study questioned the adherence of children with Autism Spectrum Disorders (ASD) to a linguistic constraint on the use of reflexive pronouns (Principle A) in sentences like Bart's dad is touching himself . This led researchers to question whether children with ASD are able to compute the hierarchical structural relationship of c-command, and raised the possibility that the children rely on a linear strategy for reference assignment. The current study investigates the status of c-command in children with ASD by testing their interpretation of sentences like (1) and (2) that tease apart use of c-command and a linear strategy for reference assignment. The girl who stayed up late will not get a dime or a jewel (C-command)The girl who didn't go to sleep will get a dime or a jewel (Non C-command) These examples both contain negation ( not or did n't ) and disjunction ( or ). In (1), negation c-commands the disjunction phrase, yielding a conjunctive entailment. This gives rise to the meaning that the girl who stayed up late won't get a dime and she won't get a jewel. In (2), negation is positioned inside a relative clause and it does not c-command disjunction. Therefore, no conjunctive entailment follows. Thus, (2) is true if the girl just gets a dime or just a jewel, or possibly both. If children with ASD lack c-command, then (1) will not give rise to a conjunctive entailment. In this case, children might rely on a linear strategy for reference assignment. Since negation precedes disjunction in both (1) and (2), they might be interpreted in a similar manner. Likewise, children who show knowledge of c-command should perform well on sentences governed by Principle A. These hypotheses were tested in experiments with 12 Australian children with HFA, aged 5;4 to 12;7, and 12 typically-developing controls, matched on non-verbal IQ. There was no significant difference in the pattern of responses by children with HFA and the control children on either (1) and (2) or the Principle A sentences. The findings provide preliminary support for the proposal that knowledge of c-command and Principle A is intact in HFA children.

C-Command in the Grammars of Children with High Functioning Autism

PubMed Central

Khetrapal, Neha; Thornton, Rosalind

2017-01-01

A recent study questioned the adherence of children with Autism Spectrum Disorders (ASD) to a linguistic constraint on the use of reflexive pronouns (Principle A) in sentences like Bart's dad is touching himself. This led researchers to question whether children with ASD are able to compute the hierarchical structural relationship of c-command, and raised the possibility that the children rely on a linear strategy for reference assignment. The current study investigates the status of c-command in children with ASD by testing their interpretation of sentences like (1) and (2) that tease apart use of c-command and a linear strategy for reference assignment. The girl who stayed up late will not get a dime or a jewel (C-command)The girl who didn't go to sleep will get a dime or a jewel (Non C-command) These examples both contain negation (not or didn't) and disjunction (or). In (1), negation c-commands the disjunction phrase, yielding a conjunctive entailment. This gives rise to the meaning that the girl who stayed up late won't get a dime and she won't get a jewel. In (2), negation is positioned inside a relative clause and it does not c-command disjunction. Therefore, no conjunctive entailment follows. Thus, (2) is true if the girl just gets a dime or just a jewel, or possibly both. If children with ASD lack c-command, then (1) will not give rise to a conjunctive entailment. In this case, children might rely on a linear strategy for reference assignment. Since negation precedes disjunction in both (1) and (2), they might be interpreted in a similar manner. Likewise, children who show knowledge of c-command should perform well on sentences governed by Principle A. These hypotheses were tested in experiments with 12 Australian children with HFA, aged 5;4 to 12;7, and 12 typically-developing controls, matched on non-verbal IQ. There was no significant difference in the pattern of responses by children with HFA and the control children on either (1) and (2) or the Principle A sentences. The findings provide preliminary support for the proposal that knowledge of c-command and Principle A is intact in HFA children. PMID:28400740

Linear Classification of Dairy Cattle. Slide Script.

ERIC Educational Resources Information Center

Sipiorski, James; Spike, Peter

This slide script, part of a series of slide scripts designed for use in vocational agriculture classes, deals with principles of the linear classification of dairy cattle. Included in the guide are narrations for use with 63 slides, which illustrate the following areas that are considered in the linear classification system: stature, strength,…

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

DOE PAGES

Ong, Mitchell T.; Verners, Osvalds; Draeger, Erik W.; ...

2014-12-19

We report that lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC and EMC. We found that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF more » $$\\bar{6}$$ anion. Li + prefers a tetrahedrally coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculated Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li + solvation. Corresponding analysis for the PF $$\\bar{6}$$ anion shows greater diffusivity associated with a weakly bound, poorly defined first solvation shell. In conclusion, these results can be used to aid in the design of new electrolytes to improve Li-ion battery performance.« less

Strain field of the monovacancy in silicene: First-principles study

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

Li, Rui, E-mail: rli-lynu@163.com; Liu, Zhongli; Ma, Wenqiang

The in-plane strain fields of single-vacancy silicene with different monovacancy (MV) concentrations, as well as the corresponding electronic band structures, are investigated by using the first-principle calculations. Firstly the self-healing MV is found to be the most stable ground structure in silicene, which is different from the other 2D hexagonal honeycomb materials, e.g. graphene, h-BN. In the isolated MV center, the bonds along the pentagons are compressed, creating a compress field, and those close to the distorted hexagons are stretched, creating a stretch field. As the MV concentration increasing, the interacted compress field tends to corrugate the defected silicene, whilemore » the interacted stretch field impacts little on the low-buckled structure. Especially, the corrugation presents in those supercells with small MV concentration, just as the (4, 5), (4, 6), (4, 7), (4, 8) supercells. The corrugations approach zero at both low and high MV concentrations, and the (4, 6) supercell with a MV concentration of about 0.021, has a peak value of 3.23Å. The electronic calculations show that the linear dispersion at Γ point in pristine silicene is broken by the lower lattice symmetry of the self-healing MV reconstruction, which translates it into metal as well.« less

Reciprocity principle in duct acoustics

NASA Technical Reports Server (NTRS)

Cho, Y.-C.

1979-01-01

Various reciprocity relations in duct acoustics have been derived on the basis of the spatial reciprocity principle implied in Green's functions for linear waves. The derivation includes the reciprocity relations between mode conversion coefficients for reflection and transmission in nonuniform ducts, and the relation between the radiation of a mode from an arbitrarily terminated duct and the absorption of an externally incident plane wave by the duct. Such relations are well defined as long as the systems remain linear, regardless of acoustic properties of duct nonuniformities which cause the mode conversions.

Neural mechanisms controlling seasonal reproduction: principles derived from the sheep model and its comparison with hamsters.

PubMed

Weems, Peyton W; Goodman, Robert L; Lehman, Michael N

2015-04-01

Seasonal reproduction is a common adaptive strategy among mammals that allows for breeding to occur at times of the year when it is most advantageous for the subsequent survival and growth of offspring. A major mechanism responsible for seasonal reproduction is a striking increase in the responsiveness of gonadotropin-releasing hormone (GnRH) neurons to the negative feedback effects of estradiol. The neural and neuroendocrine circuitry responsible for mammalian seasonal reproduction has been primarily studied in three animal models: the sheep, and two species of hamsters. In this review, we first describe the afferent signals, neural circuitry and transmitters/peptides responsible for seasonal reproductive transitions in sheep, and then compare these mechanisms with those derived from studies in hamsters. The results suggest common principles as well as differences in the role of specific brain nuclei and neuropeptides, including that of kisspeptin cells of the hypothalamic arcuate nucleus, in regulating seasonal reproduction among mammals. Copyright © 2014 Elsevier Inc. All rights reserved.

The Hindmarsh-Rose neuron model: bifurcation analysis and piecewise-linear approximations.

PubMed

Storace, Marco; Linaro, Daniele; de Lange, Enno

2008-09-01

This paper provides a global picture of the bifurcation scenario of the Hindmarsh-Rose model. A combination between simulations and numerical continuations is used to unfold the complex bifurcation structure. The bifurcation analysis is carried out by varying two bifurcation parameters and evidence is given that the structure that is found is universal and appears for all combinations of bifurcation parameters. The information about the organizing principles and bifurcation diagrams are then used to compare the dynamics of the model with that of a piecewise-linear approximation, customized for circuit implementation. A good match between the dynamical behaviors of the models is found. These results can be used both to design a circuit implementation of the Hindmarsh-Rose model mimicking the diversity of neural response and as guidelines to predict the behavior of the model as well as its circuit implementation as a function of parameters. (c) 2008 American Institute of Physics.

The Nuremberg Code and the Nuremberg Trial. A reappraisal.

PubMed

Katz, J

1996-11-27

The Nuremberg Code includes 10 principles to guide physician-investigators in experiments involving human subjects. These principles, particularly the first principle on "voluntary consent," primarily were based on legal concepts because medical codes of ethics existent at the time of the Nazi atrocities did not address consent and other safeguards for human subjects. The US judges who presided over the proceedings did not intend the Code to apply only to the case before them, to be a response to the atrocities committed by the Nazi physicians, or to be inapplicable to research as it is customarily carried on in medical institutions. Instead, a careful reading of the judgment suggests that they wrote the Code for the practice of human experimentation whenever it is being conducted.

Combined hydraulic and regenerative braking system

DOEpatents

Venkataperumal, R.R.; Mericle, G.E.

1979-08-09

A combined hydraulic and regenerative braking system and method for an electric vehicle is disclosed. The braking system is responsive to the applied hydraulic pressure in a brake line to control the braking of the vehicle to be completely hydraulic up to a first level of brake line pressure, to be partially hydraulic at a constant braking force and partially regenerative at a linearly increasing braking force from the first level of applied brake line pressure to a higher second level of brake line pressure, to be partially hydraulic at a linearly increasing braking force and partially regenerative at a linearly decreasing braking force from the second level of applied line pressure to a third and higher level of applied line pressure, and to be completely hydraulic at a linearly increasing braking force from the third level to all higher applied levels of line pressure.

Combined hydraulic and regenerative braking system

DOEpatents

Venkataperumal, Rama R.; Mericle, Gerald E.

1981-06-02

A combined hydraulic and regenerative braking system and method for an electric vehicle, with the braking system being responsive to the applied hydraulic pressure in a brake line to control the braking of the vehicle to be completely hydraulic up to a first level of brake line pressure, to be partially hydraulic at a constant braking force and partially regenerative at a linearly increasing braking force from the first level of applied brake line pressure to a higher second level of brake line pressure, to be partially hydraulic at a linearly increasing braking force and partially regenerative at a linearly decreasing braking force from the second level of applied line pressure to a third and higher level of applied line pressure, and to be completely hydraulic at a linearly increasing braking force from the third level to all higher applied levels of line pressure.

Nonlinear mechanical response of the extracellular matrix: learning from articular cartilage

NASA Astrophysics Data System (ADS)

Kearns, Sarah; Das, Moumita

2015-03-01

We study the mechanical structure-function relations in the extracellular matrix (ECM) with focus on nonlinear shear and compression response. As a model system, our study focuses on the ECM in articular cartilage tissue which has two major mechanobiological components: a network of the biopolymer collagen that acts as a stiff, reinforcing matrix, and a flexible aggrecan network that facilitates deformability. We model this system as a double network hydrogel made of interpenetrating networks of stiff and flexible biopolymers respectively. We study the linear and nonlinear mechanical response of the model ECM to shear and compression forces using a combination of rigidity percolation theory and energy minimization approaches. Our results may provide useful insights into the design principles of the ECM as well as biomimetic hydrogels that are mechanically robust and can, at the same time, easily adapt to cues in their surroundings.

Engineering Aid 1 & C. Rate Training Manual.

ERIC Educational Resources Information Center

Naval Education and Training Command, Pensacola, FL.

The manual is written primarily to aid in the training of personnel to meet the professional qualifications of the engineering aid, first class and chief. In chapter one, the trainee becomes familiar with the rewards and responsibilities of an engineering aid. Chapter two deals with principles of SEABEE administration, the organization and…

Health Instruction Packages: Consumer--Dental Hygiene.

ERIC Educational Resources Information Center

Tanner, Floyd R.; And Others

Text, illustrations, and exercises are utilized in this set of five learning modules to instruct dental patients and the general public in the fundamental principles of dental hygiene. The first module, "Identify the Responsibilities for Your Oral Health" by Floyd R. Tanner, discusses the respective roles of the dentist and the patient…

Aeroelasticity and structural optimization of composite helicopter rotor blades with swept tips

NASA Technical Reports Server (NTRS)

Yuan, K. A.; Friedmann, P. P.

1995-01-01

This report describes the development of an aeroelastic analysis capability for composite helicopter rotor blades with straight and swept tips, and its application to the simulation of helicopter vibration reduction through structural optimization. A new aeroelastic model is developed in this study which is suitable for composite rotor blades with swept tips in hover and in forward flight. The hingeless blade is modeled by beam type finite elements. A single finite element is used to model the swept tip. Arbitrary cross-sectional shape, generally anisotropic material behavior, transverse shears and out-of-plane warping are included in the blade model. The nonlinear equations of motion, derived using Hamilton's principle, are based on a moderate deflection theory. Composite blade cross-sectbnal properties are calculated by a separate linear, two-dimensional cross section analysis. The aerodynamic loads are obtained from quasi-steady, incompressible aerodynamics, based on an implicit formulation. The trim and steady state blade aeroelastic response are solved in a fully coupled manner. In forward flight, where the blade equations of motion are periodic, the coupled trim-aeroelastic response solution is obtained from the harmonic balance method. Subsequently, the periodic system is linearized about the steady state response, and its stability is determined from Floquet theory.

On hydrostatic flows in isentropic coordinates

NASA Astrophysics Data System (ADS)

Bokhove, Onno

2000-01-01

The hydrostatic primitive equations of motion which have been used in large-scale weather prediction and climate modelling over the last few decades are analysed with variational methods in an isentropic Eulerian framework. The use of material isentropic coordinates for the Eulerian hydrostatic equations is known to have distinct conceptual advantages since fluid motion is, under inviscid and statically stable circumstances, confined to take place on quasi-horizontal isentropic surfaces. First, an Eulerian isentropic Hamilton's principle, expressed in terms of fluid parcel variables, is therefore derived by transformation of a Lagrangian Hamilton's principle to an Eulerian one. This Eulerian principle explicitly describes the boundary dynamics of the time-dependent domain in terms of advection of boundary isentropes sB; these are the values the isentropes have at their intersection with the (lower) boundary. A partial Legendre transform for only the interior variables yields an Eulerian ‘action’ principle. Secondly, Noether's theorem is used to derive energy and potential vorticity conservation from the Eulerian Hamilton's principle. Thirdly, these conservation laws are used to derive a wave-activity invariant which is second-order in terms of small-amplitude disturbances relative to a resting or moving basic state. Linear stability criteria are derived but only for resting basic states. In mid-latitudes a time- scale separation between gravity and vortical modes occurs. Finally, this time-scale separation suggests that conservative geostrophic and ageostrophic approximations can be made to the Eulerian action principle for hydrostatic flows. Approximations to Eulerian variational principles may be more advantageous than approximations to Lagrangian ones because non-dimensionalization and scaling tend to be based on Eulerian estimates of the characteristic scales involved. These approximations to the stratified hydrostatic formulation extend previous approximations to the shallow- water equations. An explicit variational derivation is given of an isentropic version of Hoskins & Bretherton's model for atmospheric fronts.

Decoding Signal Processing at the Single-Cell Level

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

Wiley, H. Steven

The ability of cells to detect and decode information about their extracellular environment is critical to generating an appropriate response. In multicellular organisms, cells must decode dozens of signals from their neighbors and extracellular matrix to maintain tissue homeostasis while still responding to environmental stressors. How cells detect and process information from their surroundings through a surprisingly limited number of signal transduction pathways is one of the most important question in biology. Despite many decades of research, many of the fundamental principles that underlie cell signal processing remain obscure. However, in this issue of Cell Systems, Gillies et al presentmore » compelling evidence that the early response gene circuit can act as a linear signal integrator, thus providing significant insight into how cells handle fluctuating signals and noise in their environment.« less

Log-Multiplicative Association Models as Item Response Models

ERIC Educational Resources Information Center

Anderson, Carolyn J.; Yu, Hsiu-Ting

2007-01-01

Log-multiplicative association (LMA) models, which are special cases of log-linear models, have interpretations in terms of latent continuous variables. Two theoretical derivations of LMA models based on item response theory (IRT) arguments are presented. First, we show that Anderson and colleagues (Anderson & Vermunt, 2000; Anderson & Bockenholt,…

Application of quadratic optimization to supersonic inlet control.

NASA Technical Reports Server (NTRS)

Lehtinen, B.; Zeller, J. R.

1972-01-01

This paper describes the application of linear stochastic optimal control theory to the design of the control system for the air intake, the inlet, of a supersonic air-breathing propulsion system. The controls must maintain a stable inlet shock position in the presence of random airflow disturbances and prevent inlet unstart. Two different linear time invariant controllers are developed. One is designed to minimize a nonquadratic index, the expected frequency of inlet unstart, and the other is designed to minimize the mean square value of inlet shock motion. The quadratic equivalence principle is used to obtain a linear controller that minimizes the nonquadratic index. The two controllers are compared on the basis of unstart prevention, control effort requirements, and frequency response. It is concluded that while controls designed to minimize unstarts are desirable in that the index minimized is physically meaningful, computation time required is longer than for the minimum mean square shock position approach. The simpler minimum mean square shock position solution produced expected unstart frequency values which were not significantly larger than those of the nonquadratic solution.

Nonlinear Socio-Ecological Dynamics and First Principles ofCollective Choice Behavior of ``Homo Socialis"

NASA Astrophysics Data System (ADS)

Sonis, M.

Socio-ecological dynamics emerged from the field of Mathematical SocialSciences and opened up avenues for re-examination of classical problems of collective behavior in Social and Spatial sciences. The ``engine" of this collective behavior is the subjective mental evaluation of level of utilities in the future, presenting sets of composite socio-economic-temporal-locational advantages. These dynamics present new laws of collective multi-population behavior which are the meso-level counterparts of the utility optimization individual behavior. The central core of the socio-ecological choice dynamics includes the following first principle of the collective choice behavior of ``Homo Socialis" based on the existence of ``collective consciousness": the choice behavior of ``Homo Socialis" is a collective meso-level choice behavior such that the relative changes in choice frequencies depend on the distribution of innovation alternatives between adopters of innovations. The mathematical basis of the Socio-Ecological Dynamics includes two complementary analytical approaches both based on the use of computer modeling as a theoretical and simulation tool. First approach is the ``continuous approach" --- the systems of ordinary and partial differential equations reflecting the continuous time Volterra ecological formalism in a form of antagonistic and/or cooperative collective hyper-games between different sub-sets of choice alternatives. Second approach is the ``discrete approach" --- systems of difference equations presenting a new branch of the non-linear discrete dynamics --- the Discrete Relative m-population/n-innovations Socio-Spatial Dynamics (Dendrinos and Sonis, 1990). The generalization of the Volterra formalism leads further to the meso-level variational principle of collective choice behavior determining the balance between the resulting cumulative social spatio-temporal interactions among the population of adopters susceptible to the choice alternatives and the cumulative equalization of the power of elites supporting different choice alternatives. This balance governs the dynamic innovation choice process and constitutes the dynamic meso-level counterpart of the micro-economic individual utility maximization principle.

[The anaesthesia and critical care specialty and new hospital management in France: an inquiry in university and general hospitals].

PubMed

Fusciardi, J; Remérand, F; Landais, A; Brodeur, J; Journois, D; Laffon, M

2010-03-01

To know: (1) how French public services of anaesthesia and critical care (ACC) have applied the new principles of hospital management and (2) whether or not it has impacted the different components of ACC. National questionnaire at the end of 2008, i.e., after 2 years of new hospital management. Heads of ACC services in general (GH) and university hospitals (UH). Eighteen closed questions and open opinions analyzed. Comparisons of percentages (Chi(2) - Yates): linear correlation. Percentages of responses were 70% (n=51) for UH and 37% (n=146) for GH. The new management principles were mainly applied. The different clinical and academic components of the ACC specialty (ACC, emergency medicine, pain management) mainly remained associated in UH. In GH, the new management induced constant and various changes. They were mainly judged as defeating the object of the ACC speciality in GH, especially in those of lower and mild sizes. The general tendency is that the ACC specialty was able to maintain the family ties of its different components in the UH. However, this principle was not a cornerstone of the new management in the GH. Copyright (c) 2010 Elsevier Masson SAS. All rights reserved.

Precision measurements and computations of transition energies in rotationally cold triatomic hydrogen ions up to the midvisible spectral range.

PubMed

Pavanello, Michele; Adamowicz, Ludwik; Alijah, Alexander; Zobov, Nikolai F; Mizus, Irina I; Polyansky, Oleg L; Tennyson, Jonathan; Szidarovszky, Tamás; Császár, Attila G; Berg, Max; Petrignani, Annemieke; Wolf, Andreas

2012-01-13

First-principles computations and experimental measurements of transition energies are carried out for vibrational overtone lines of the triatomic hydrogen ion H(3)(+) corresponding to floppy vibrations high above the barrier to linearity. Action spectroscopy is improved to detect extremely weak visible-light spectral lines on cold trapped H(3)(+) ions. A highly accurate potential surface is obtained from variational calculations using explicitly correlated Gaussian wave function expansions. After nonadiabatic corrections, the floppy H(3)(+) vibrational spectrum is reproduced at the 0.1 cm(-1) level up to 16600 cm(-1).

First principle investigation of structural and optical properties of cubic titanium dioxide

NASA Astrophysics Data System (ADS)

Dash, Debashish; Chaudhury, Saurabh; Tripathy, Susanta K.

2018-05-01

This paper presents an analysis of structural and optical properties of cubic titanium dioxide (TiO2) using Orthogonalzed Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory (DFT). The structural property, specially the lattice constant `a' and the optical properties such as refractive index, extinction coefficient, and reflectivity are investigated and discussed in the energy range of 0-16 eV. Further, the results have compared with previous theoretical as well as with experimental results. It was found that DFT based simulation results are approximation to experimental results.

Band gap opening and optical absorption enhancement in graphene using ZnO nanocluster

NASA Astrophysics Data System (ADS)

Monshi, M. M.; Aghaei, S. M.; Calizo, I.

2018-05-01

Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn12O12 can open a band gap of 14.5 meV in graphene, increase its optical absorption by 1.67 times covering the visible spectrum which extends to the infra-red (IR) range, and exhibits a slight non-linear I-V characteristic depending on the applied bias. These findings envisage that a graphene/Zn12O12 heterostructure can be appropriate for energy harvesting, photodetection, and photochemical devices.

Electromagnetic miniactuators using thin magnetic layers

NASA Astrophysics Data System (ADS)

Kube, H.; Zoeppig, V.; Hermann, R.; Hoffmann, A.; Kallenbach, E.

2000-06-01

This paper presents two examples of miniactuators based on the electromagnetic and electrodynamic force generation principle respectively. They use modern high-energy polymer-bonded permanent magnetic layers basing on NdFeB. The first example is a linear drive with an integrated magnetic bearing. It generates electrodynamic forces to lift and move a lightweight platen. The position of the platen is measured and controlled. The second example is a miniature pneumatic valve with a fully integrated polarized electromagnetic actuator. The valve consumes power only when the armature position is changed. The holding force is generated without consumption of power.

Theory-Based Parameterization of Semiotics for Measuring Pre-literacy Development

NASA Astrophysics Data System (ADS)

Bezruczko, N.

2013-09-01

A probabilistic model was applied to problem of measuring pre-literacy in young children. First, semiotic philosophy and contemporary cognition research were conceptually integrated to establish theoretical foundations for rating 14 characteristics of children's drawings and narratives (N = 120). Then ratings were transformed with a Rasch model, which estimated linear item parameter values that accounted for 79 percent of rater variance. Principle Components Analysis of item residual matrix confirmed variance remaining after item calibration was largely unsystematic. Validation analyses found positive correlations between semiotic measures and preschool literacy outcomes. Practical implications of a semiotics dimension for preschool practice were discussed.

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.

Tight-binding model for borophene and borophane

NASA Astrophysics Data System (ADS)

Nakhaee, M.; Ketabi, S. A.; Peeters, F. M.

2018-03-01

Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations, we construct a tight-binding (TB) model in the two-centre approximation for borophene and hydrogenated borophene (borophane). The Slater and Koster approach is applied to calculate the TB Hamiltonian of these systems. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in a nonorthogonal basis set. An anisotropic Dirac cone is found in the band structure of borophane. We derive a Dirac low-energy Hamiltonian and compare the Fermi velocities with that of graphene.

Firing-rate response of linear and nonlinear integrate-and-fire neurons to modulated current-based and conductance-based synaptic drive.

PubMed

Richardson, Magnus J E

2007-08-01

Integrate-and-fire models are mainstays of the study of single-neuron response properties and emergent states of recurrent networks of spiking neurons. They also provide an analytical base for perturbative approaches that treat important biological details, such as synaptic filtering, synaptic conductance increase, and voltage-activated currents. Steady-state firing rates of both linear and nonlinear integrate-and-fire models, receiving fluctuating synaptic drive, can be calculated from the time-independent Fokker-Planck equation. The dynamic firing-rate response is less easy to extract, even at the first-order level of a weak modulation of the model parameters, but is an important determinant of neuronal response and network stability. For the linear integrate-and-fire model the response to modulations of current-based synaptic drive can be written in terms of hypergeometric functions. For the nonlinear exponential and quadratic models no such analytical forms for the response are available. Here it is demonstrated that a rather simple numerical method can be used to obtain the steady-state and dynamic response for both linear and nonlinear models to parameter modulation in the presence of current-based or conductance-based synaptic fluctuations. To complement the full numerical solution, generalized analytical forms for the high-frequency response are provided. A special case is also identified--time-constant modulation--for which the response to an arbitrarily strong modulation can be calculated exactly.

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

NASA Astrophysics Data System (ADS)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

2018-04-01

Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of a metallic electrode that reproduces the features of the experimental capacitance of Ag(100) in a non-adsorbing, aqueous electrolyte, including a broad hump in the capacitance near the potential of zero charge and a dip in the capacitance under conditions of low ionic strength. Using this model, we identify the necessary characteristics of a solvation model suitable for first-principles electrochemistry of metal surfaces in non-adsorbing, aqueous electrolytes: dielectric and ionic nonlinearity, and a dielectric-only region at the interface. The dielectric nonlinearity, caused by the saturation of dipole rotational response in water, creates the capacitance hump, while ionic nonlinearity, caused by the compactness of the diffuse layer, generates the capacitance dip seen at low ionic strength. We show that none of the previously developed solvation models simultaneously meet all these criteria. We design the nonlinear electrochemical soft-sphere solvation model which both captures the capacitance features observed experimentally and serves as a general-purpose continuum solvation model.

Multiscale Simulations of Dynamics of Ferroelectric Domains

NASA Astrophysics Data System (ADS)

Liu, Shi

Ferroelectrics with switchable polarization have many important technological applications, which heavily rely on the interactions between the polarization and external perturbations. Understanding the dynamical response of ferroelectric materials is crucial for the discovery and development of new design principles and engineering strategies for optimized and breakthrough applications of ferroelectrics. We developed a multiscale computational approach that combines methods at different length and time scales to elucidate the connection between local structures, domain dynamics, and macroscopic finite-temperature properties of ferroelectrics. We started from first-principles calculations of ferroelectrics to build a model interatomic potential, enabling large-scale molecular dynamics (MD) simulations. The atomistic insights of nucleation and growth at the domain wall obtained from MD were then incorporated into a continuum model within the framework of Landau-Ginzburg-Devonshire theory. This progressive theoretical framework allows for the first time an efficient and accurate estimation of macroscopic properties such as the coercive field for a broad range of ferroelectrics from first-principles. This multiscale approach has also been applied to explore the effect of dipolar defects on ferroelectric switching and to understand the origin of giant electro-strain coupling. ONR, NSF, Carnegie Institution for Science.

An Exploratory Study of Resting Cardiac Rate and Variability from the Last Trimester of Prenatal Life Through the First Year of Postnatal Life

ERIC Educational Resources Information Center

Lewis, Michael; And Others

1970-01-01

The data indicate no relationship between maternal and fetal data. Moreover, there are clear developmental patterns of resting cardiac response over the first year of life, with rate and variability showing linear decreases. (Author/WY)

Induction of Chromosomal Aberrations at Fluences of Less Than One HZE Particle per Cell Nucleus

NASA Technical Reports Server (NTRS)

Hada, Megumi; Chappell, Lori J.; Wang, Minli; George, Kerry A.; Cucinotta, Francis A.

2014-01-01

The assumption of a linear dose response used to describe the biological effects of high LET radiation is fundamental in radiation protection methodologies. We investigated the dose response for chromosomal aberrations for exposures corresponding to less than one particle traversal per cell nucleus by high energy and charge (HZE) nuclei. Human fibroblast and lymphocyte cells where irradiated with several low doses of <0.1 Gy, and several higher doses of up to 1 Gy with O (77 keV/ (long-s)m), Si (99 keV/ (long-s)m), Fe (175 keV/ (long-s)m), Fe (195 keV/ (long-s)m) or Fe (240 keV/ (long-s)m) particles. Chromosomal aberrations at first mitosis were scored using fluorescence in situ hybridization (FISH) with chromosome specific paints for chromosomes 1, 2 and 4 and DAPI staining of background chromosomes. Non-linear regression models were used to evaluate possible linear and non-linear dose response models based on these data. Dose responses for simple exchanges for human fibroblast irradiated under confluent culture conditions were best fit by non-linear models motivated by a non-targeted effect (NTE). Best fits for the dose response data for human lymphocytes irradiated in blood tubes were a NTE model for O and a linear response model fit best for Si and Fe particles. Additional evidence for NTE were found in low dose experiments measuring gamma-H2AX foci, a marker of double strand breaks (DSB), and split-dose experiments with human fibroblasts. Our results suggest that simple exchanges in normal human fibroblasts have an important NTE contribution at low particle fluence. The current and prior experimental studies provide important evidence against the linear dose response assumption used in radiation protection for HZE particles and other high LET radiation at the relevant range of low doses.

Precautionary principles: a jurisdiction-free framework for decision-making under risk.

PubMed

Ricci, Paolo F; Cox, Louis A; MacDonald, Thomas R

2004-12-01

Fundamental principles of precaution are legal maxims that ask for preventive actions, perhaps as contingent interim measures while relevant information about causality and harm remains unavailable, to minimize the societal impact of potentially severe or irreversible outcomes. Such principles do not explain how to make choices or how to identify what is protective when incomplete and inconsistent scientific evidence of causation characterizes the potential hazards. Rather, they entrust lower jurisdictions, such as agencies or authorities, to make current decisions while recognizing that future information can contradict the scientific basis that supported the initial decision. After reviewing and synthesizing national and international legal aspects of precautionary principles, this paper addresses the key question: How can society manage potentially severe, irreversible or serious environmental outcomes when variability, uncertainty, and limited causal knowledge characterize their decision-making? A decision-analytic solution is outlined that focuses on risky decisions and accounts for prior states of information and scientific beliefs that can be updated as subsequent information becomes available. As a practical and established approach to causal reasoning and decision-making under risk, inherent to precautionary decision-making, these (Bayesian) methods help decision-makers and stakeholders because they formally account for probabilistic outcomes, new information, and are consistent and replicable. Rational choice of an action from among various alternatives--defined as a choice that makes preferred consequences more likely--requires accounting for costs, benefits and the change in risks associated with each candidate action. Decisions under any form of the precautionary principle reviewed must account for the contingent nature of scientific information, creating a link to the decision-analytic principle of expected value of information (VOI), to show the relevance of new information, relative to the initial (and smaller) set of data on which the decision was based. We exemplify this seemingly simple situation using risk management of BSE. As an integral aspect of causal analysis under risk, the methods developed in this paper permit the addition of non-linear, hormetic dose-response models to the current set of regulatory defaults such as the linear, non-threshold models. This increase in the number of defaults is an important improvement because most of the variants of the precautionary principle require cost-benefit balancing. Specifically, increasing the set of causal defaults accounts for beneficial effects at very low doses. We also show and conclude that quantitative risk assessment dominates qualitative risk assessment, supporting the extension of the set of default causal models.

Analytic and Computational Perspectives of Multi-Scale Theory for Homogeneous, Laminated Composite, and Sandwich Beams and Plates

NASA Technical Reports Server (NTRS)

Tessler, Alexander; Gherlone, Marco; Versino, Daniele; DiSciuva, Marco

2012-01-01

This paper reviews the theoretical foundation and computational mechanics aspects of the recently developed shear-deformation theory, called the Refined Zigzag Theory (RZT). The theory is based on a multi-scale formalism in which an equivalent single-layer plate theory is refined with a robust set of zigzag local layer displacements that are free of the usual deficiencies found in common plate theories with zigzag kinematics. In the RZT, first-order shear-deformation plate theory is used as the equivalent single-layer plate theory, which represents the overall response characteristics. Local piecewise-linear zigzag displacements are used to provide corrections to these overall response characteristics that are associated with the plate heterogeneity and the relative stiffnesses of the layers. The theory does not rely on shear correction factors and is equally accurate for homogeneous, laminated composite, and sandwich beams and plates. Regardless of the number of material layers, the theory maintains only seven kinematic unknowns that describe the membrane, bending, and transverse shear plate-deformation modes. Derived from the virtual work principle, RZT is well-suited for developing computationally efficient, C(sup 0)-continuous finite elements; formulations of several RZT-based elements are highlighted. The theory and its finite element approximations thus provide a unified and reliable computational platform for the analysis and design of high-performance load-bearing aerospace structures.

Advanced liquid chromatography-mass spectrometry interface based on electron ionization.

PubMed

Cappiello, A; Famiglini, G; Pierini, E; Palma, P; Trufelli, H

2007-07-15

Major progress in interfacing liquid chromatography and electron ionization mass spectrometry is presented. The minimalism of the first prototype, called the Direct-EI interface, has been widely refined, improved, and applied to modern instrumentation. The simple interfacing principle is based on the straight connection between a nanoHPLC system and a mass spectrometer equipped with an EI source forming a solid and reliable unicum resembling the immediacy and straightforwardness of GC/MS. The interface shows a superior performance in the analysis of small-medium molecular weight compounds, especially when compared to its predecessors, and a unique trait that excels particularly in the following aspects: (1) It delivers high-quality, fully library matchable mass spectra of most sub-1 kDa molecules amenable by HPLC. (2) It is a chemical ionization free interface (unless operated intentionally) with accurate reproduction of the expected isotope ion abundances. (3) Response is never influenced by matrix components in the sample or in the mobile phase (nonvolatile salts are also well accepted). A deep evaluation of these aspects is presented and discussed in detail. Other characteristics of the interface performance such as limits of detections, range of linear response, and intra- and interday signal stability were also considered. The usefulness of the interface has been tested in a few real-world applications where matrix components played a detrimental role with other LC/MS techniques.

Double closed-loop control of integrated optical resonance gyroscope with mean-square exponential stability.

PubMed

Li, Hui; Liu, Liying; Lin, Zhili; Wang, Qiwei; Wang, Xiao; Feng, Lishuang

2018-01-22

A new double closed-loop control system with mean-square exponential stability is firstly proposed to optimize the detection accuracy and dynamic response characteristic of the integrated optical resonance gyroscope (IORG). The influence mechanism of optical nonlinear effects on system detection sensitivity is investigated to optimize the demodulation gain, the maximum sensitivity and the linear work region of a gyro system. Especially, we analyze the effect of optical parameter fluctuation on the parameter uncertainty of system, and investigate the influence principle of laser locking-frequency noise on the closed-loop detection accuracy of angular velocity. The stochastic disturbance model of double closed-loop IORG is established that takes the unfavorable factors such as optical effect nonlinearity, disturbed disturbance, optical parameter fluctuation and unavoidable system noise into consideration. A robust control algorithm is also designed to guarantee the mean-square exponential stability of system with a prescribed H ∞ performance in order to improve the detection accuracy and dynamic performance of IORG. The conducted experiment results demonstrate that the IORG has a dynamic response time less than 76us, a long-term bias stability 7.04°/h with an integration time of 10s over one-hour test, and the corresponding bias stability 1.841°/h based on Allan deviation, which validate the effectiveness and usefulness of the proposed detection scheme.

Piezo-Phototronic Effect on Selective Electron or Hole Transport through Depletion Region of Vis-NIR Broadband Photodiode.

PubMed

Zou, Haiyang; Li, Xiaogan; Peng, Wenbo; Wu, Wenzhuo; Yu, Ruomeng; Wu, Changsheng; Ding, Wenbo; Hu, Fei; Liu, Ruiyuan; Zi, Yunlong; Wang, Zhong Lin

2017-08-01

Silicon underpins nearly all microelectronics today and will continue to do so for some decades to come. However, for silicon photonics, the indirect band gap of silicon and lack of adjustability severely limit its use in applications such as broadband photodiodes. Here, a high-performance p-Si/n-ZnO broadband photodiode working in a wide wavelength range from visible to near-infrared light with high sensitivity, fast response, and good stability is reported. The absorption of near-infrared wavelength light is significantly enhanced due to the nanostructured/textured top surface. The general performance of the broadband photodiodes can be further improved by the piezo-phototronic effect. The enhancement of responsivity can reach a maximum of 78% to 442 nm illumination, the linearity and saturation limit to 1060 nm light are also significantly increased by applying external strains. The photodiode is illuminated with different wavelength lights to selectively choose the photogenerated charge carriers (either electrons or holes) passing through the depletion region, to investigate the piezo-phototronic effect on electron or hole transport separately for the first time. This is essential for studying the basic principles in order to develop a full understanding about piezotronics and it also enables the development of the better performance of optoelectronics. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analytic and Computational Perspectives of Multi-Scale Theory for Homogeneous, Laminated Composite, and Sandwich Beams and Plates

NASA Technical Reports Server (NTRS)

Tessler, Alexander; Gherlone, Marco; Versino, Daniele; Di Sciuva, Marco

2012-01-01

This paper reviews the theoretical foundation and computational mechanics aspects of the recently developed shear-deformation theory, called the Refined Zigzag Theory (RZT). The theory is based on a multi-scale formalism in which an equivalent single-layer plate theory is refined with a robust set of zigzag local layer displacements that are free of the usual deficiencies found in common plate theories with zigzag kinematics. In the RZT, first-order shear-deformation plate theory is used as the equivalent single-layer plate theory, which represents the overall response characteristics. Local piecewise-linear zigzag displacements are used to provide corrections to these overall response characteristics that are associated with the plate heterogeneity and the relative stiffnesses of the layers. The theory does not rely on shear correction factors and is equally accurate for homogeneous, laminated composite, and sandwich beams and plates. Regardless of the number of material layers, the theory maintains only seven kinematic unknowns that describe the membrane, bending, and transverse shear plate-deformation modes. Derived from the virtual work principle, RZT is well-suited for developing computationally efficient, C0-continuous finite elements; formulations of several RZT-based elements are highlighted. The theory and its finite elements provide a unified and reliable computational platform for the analysis and design of high-performance load-bearing aerospace structures.

Structure and properties of CaMnO3/SrMnO3/BaMnO3 superlattices from first principles

NASA Astrophysics Data System (ADS)

Li, Shen; Oh, Seongshik; Rabe, Karin

2008-03-01

Previous theoretical and experimental studies have shown that three-component, or ``tri-color'' superlattices can exhibit intrinsic electric polarization due to inversion-symmetry breaking in the layer sequence. In ferromagnetic inversion-symmetry-breaking superlattices, controlled symmetry lowering is similarly expected to lead to interesting new and tunable properties. Here, we present results of first-principles density-functional-theory calculations for short-period CaMnO3/SrMnO3/BaMnO3 superlattices, using VASP. The ground state structure, magnetic ordering, polarization and dielectric response will be presented. The role of epitaxial strain in the individual layers and the role of layer sequence will be explored. Connections to experimental studies and prospects for future work will be discussed.

On mathematical modelling of aeroelastic problems with finite element method

NASA Astrophysics Data System (ADS)

Sváček, Petr

2018-06-01

This paper is interested in solution of two-dimensional aeroelastic problems. Two mathematical models are compared for a benchmark problem. First, the classical approach of linearized aerodynamical forces is described to determine the aeroelastic instability and the aeroelastic response in terms of frequency and damping coefficient. This approach is compared to the coupled fluid-structure model solved with the aid of finite element method used for approximation of the incompressible Navier-Stokes equations. The finite element approximations are coupled to the non-linear motion equations of a flexibly supported airfoil. Both methods are first compared for the case of small displacement, where the linearized approach can be well adopted. The influence of nonlinearities for the case of post-critical regime is discussed.

A Thermodynamic Theory Of Solid Viscoelasticity. Part 1: Linear Viscoelasticity.

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Leonov, Arkady I.

2002-01-01

The present series of three consecutive papers develops a general theory for linear and finite solid viscoelasticity. Because the most important object for nonlinear studies are rubber-like materials, the general approach is specified in a form convenient for solving problems important for many industries that involve rubber-like materials. General linear and nonlinear theories for non-isothermal deformations of viscoelastic solids are developed based on the quasi-linear approach of non-equilibrium thermodynamics. In this, the first paper of the series, we analyze non-isothermal linear viscoelasticity, which is applicable in a range of small strains not only to all synthetic polymers and bio-polymers but also to some non-polymeric materials. Although the linear case seems to be well developed, there still are some reasons to implement a thermodynamic derivation of constitutive equations for solid-like, non-isothermal, linear viscoelasticity. The most important is the thermodynamic modeling of thermo-rheological complexity , i.e. different temperature dependences of relaxation parameters in various parts of relaxation spectrum. A special structure of interaction matrices is established for different physical mechanisms contributed to the normal relaxation modes. This structure seems to be in accord with observations, and creates a simple mathematical framework for both continuum and molecular theories of the thermo-rheological complex relaxation phenomena. Finally, a unified approach is briefly discussed that, in principle, allows combining both the long time (discrete) and short time (continuous) descriptions of relaxation behaviors for polymers in the rubbery and glassy regions.

Pseudo-extravasation rate constant of dynamic susceptibility contrast-MRI determined from pharmacokinetic first principles.

PubMed

Li, Xin; Varallyay, Csanad G; Gahramanov, Seymur; Fu, Rongwei; Rooney, William D; Neuwelt, Edward A

2017-11-01

Dynamic susceptibility contrast-magnetic resonance imaging (DSC-MRI) is widely used to obtain informative perfusion imaging biomarkers, such as the relative cerebral blood volume (rCBV). The related post-processing software packages for DSC-MRI are available from major MRI instrument manufacturers and third-party vendors. One unique aspect of DSC-MRI with low-molecular-weight gadolinium (Gd)-based contrast reagent (CR) is that CR molecules leak into the interstitium space and therefore confound the DSC signal detected. Several approaches to correct this leakage effect have been proposed throughout the years. Amongst the most popular is the Boxerman-Schmainda-Weisskoff (BSW) K 2 leakage correction approach, in which the K 2 pseudo-first-order rate constant quantifies the leakage. In this work, we propose a new method for the BSW leakage correction approach. Based on the pharmacokinetic interpretation of the data, the commonly adopted R 2 * expression accounting for contributions from both intravascular and extravasating CR components is transformed using a method mathematically similar to Gjedde-Patlak linearization. Then, the leakage rate constant (K L ) can be determined as the slope of the linear portion of a plot of the transformed data. Using the DSC data of high-molecular-weight (~750 kDa), iron-based, intravascular Ferumoxytol (FeO), the pharmacokinetic interpretation of the new paradigm is empirically validated. The primary objective of this work is to empirically demonstrate that a linear portion often exists in the graph of the transformed data. This linear portion provides a clear definition of the Gd CR pseudo-leakage rate constant, which equals the slope derived from the linear segment. A secondary objective is to demonstrate that transformed points from the initial transient period during the CR wash-in often deviate from the linear trend of the linearized graph. The inclusion of these points will have a negative impact on the accuracy of the leakage rate constant, and even make it time dependent. Copyright © 2017 John Wiley & Sons, Ltd.

First-Line Nursing Home Managers in Sweden and their Views on Leadership and Palliative Care.

PubMed

Håkanson, Cecilia; Cronfalk, Berit Seiger; Henriksen, Eva; Norberg, Astrid; Ternestedt, Britt-Marie; Sandberg, Jonas

2014-01-01

The aim of this study was to investigate first-line nursing home managers' views on their leadership and related to that, palliative care. Previous research reveals insufficient palliation, and a number of barriers towards implementation of palliative care in nursing homes. Among those barriers are issues related to leadership quality. First-line managers play a pivotal role, as they influence working conditions and quality of care. Nine first-line managers, from different nursing homes in Sweden participated in the study. Semi-structured interviews were conducted and analysed using qualitative descriptive content analysis. In the results, two categories were identified: embracing the role of leader and being a victim of circumstances, illuminating how the first-line managers handle expectations and challenges linked to the leadership role and responsibility for palliative care. The results reveal views corresponding to committed leaders, acting upon demands and expectations, but also to leaders appearing to have resigned from the leadership role, and who express powerlessness with little possibility to influence care. The first line managers reported their own limited knowledge about palliative care to limit their possibilities of taking full leadership responsibility for implementing palliative care principles in their nursing homes. The study stresses that for the provision of high quality palliative care in nursing homes, first-line managers need to be knowledgeable about palliative care, and they need supportive organizations with clear expectations and goals about palliative care. Future action and learning oriented research projects for the implementation of palliative care principles, in which first line managers actively participate, are suggested.

First-Line Nursing Home Managers in Sweden and their Views on Leadership and Palliative Care

PubMed Central

Håkanson, Cecilia; Cronfalk, Berit Seiger; Henriksen, Eva; Norberg, Astrid; Ternestedt, Britt-Marie; Sandberg, Jonas

2015-01-01

The aim of this study was to investigate first-line nursing home managers’ views on their leadership and related to that, palliative care. Previous research reveals insufficient palliation, and a number of barriers towards implementation of palliative care in nursing homes. Among those barriers are issues related to leadership quality. First-line managers play a pivotal role, as they influence working conditions and quality of care. Nine first-line managers, from different nursing homes in Sweden participated in the study. Semi-structured interviews were conducted and analysed using qualitative descriptive content analysis. In the results, two categories were identified: embracing the role of leader and being a victim of circumstances, illuminating how the first-line managers handle expectations and challenges linked to the leadership role and responsibility for palliative care. The results reveal views corresponding to committed leaders, acting upon demands and expectations, but also to leaders appearing to have resigned from the leadership role, and who express powerlessness with little possibility to influence care. The first line managers reported their own limited knowledge about palliative care to limit their possibilities of taking full leadership responsibility for implementing palliative care principles in their nursing homes. The study stresses that for the provision of high quality palliative care in nursing homes, first-line managers need to be knowledgeable about palliative care, and they need supportive organizations with clear expectations and goals about palliative care. Future action and learning oriented research projects for the implementation of palliative care principles, in which first line managers actively participate, are suggested. PMID:25628769

The Recommendations for Linear Measurement Techniques on the Measurements of Nonlinear System Parameters of a Joint.

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

Smith, Scott A; Catalfamo, Simone; Brake, Matthew R. W.

2017-01-01

In the study of the dynamics of nonlinear systems, experimental measurements often convolute the response of the nonlinearity of interest and the effects of the experimental setup. To reduce the influence of the experimental setup on the deduction of the parameters of the nonlinearity, the response of a mechanical joint is investigated under various experimental setups. These experiments first focus on quantifying how support structures and measurement techniques affect the natural frequency and damping of a linear system. The results indicate that support structures created from bungees have negligible influence on the system in terms of frequency and damping ratiomore » variations. The study then focuses on the effects of the excitation technique on the response for a linear system. The findings suggest that thinner stingers should not be used, because under the high force requirements the stinger bending modes are excited adding unwanted torsional coupling. The optimal configuration for testing the linear system is then applied to a nonlinear system in order to assess the robustness of the test configuration. Finally, recommendations are made for conducting experiments on nonlinear systems using conventional/linear testing techniques.« less

Magnetic nanoparticle detection method employing non-linear magnetoimpedance effects

NASA Astrophysics Data System (ADS)

Beato-López, J. J.; Pérez-Landazábal, J. I.; Gómez-Polo, C.

2017-04-01

In this work, a sensitive tool to detect magnetic nanoparticles (Fe3O4) based on a non-linear Giant Magnetoimpedance (GMI) effect is presented. The GMI sensor is designed with four nearly zero magnetostrictive ribbons connected in series and was analysed as a function of a constant external magnetic field and exciting frequency. The influence of the magnetic nanoparticles deposited on the ribbon surface was characterized using the first (fundamental) and second (non-linear) harmonics of the magnetoinductive voltage. The results show a clear enhancement of the sensor response in the high magnetic field region (H = 1.5 kA/m) as a consequence of the stray field generated by the magnetic nanoparticles on the GMI ribbons' surface. The highest sensitivity ratios are obtained for the non-linear component in comparison with the fundamental response. The results open a new research strategy in magnetic nanoparticle detection.

Parallelization of the FLAPW method

NASA Astrophysics Data System (ADS)

Canning, A.; Mannstadt, W.; Freeman, A. J.

2000-08-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Numerical Simulation of Thermal Response and Ablation Behavior of a Hybrid Carbon/Carbon Composite

NASA Astrophysics Data System (ADS)

Zhang, Bai; Li, Xudong

2017-09-01

The thermal response and ablation behavior of a hybrid carbon/carbon (C/C) composite are studied herein by using a numerical model. This model is based on the energy- and mass-conservation principles as well as on the calculation of the thermophysical properties of materials. The thermal response and ablation behavior are simulated from the perspective of the matrix and fiber components of a hybrid C/C composite. The thermophysical properties during ablation are calculated, and a moving boundary is implemented to consider the recession of the ablation surface. The temperature distribution, thermophysical properties, char layer thickness, linear ablation rate, mass flow rate of the pyrolysis gases, and mass loss of the hybrid C/C composite are quantitatively predicted. This numerical study describing the thermal response and ablation behavior provides a fundamental understanding of the ablative mechanism of a hybrid C/C composite, serving as a reference and basis for further designs and optimizations of thermoprotective materials.

Numerical Simulation of Thermal Response and Ablation Behavior of a Hybrid Carbon/Carbon Composite

NASA Astrophysics Data System (ADS)

Zhang, Bai; Li, Xudong

2018-06-01

The thermal response and ablation behavior of a hybrid carbon/carbon (C/C) composite are studied herein by using a numerical model. This model is based on the energy- and mass-conservation principles as well as on the calculation of the thermophysical properties of materials. The thermal response and ablation behavior are simulated from the perspective of the matrix and fiber components of a hybrid C/C composite. The thermophysical properties during ablation are calculated, and a moving boundary is implemented to consider the recession of the ablation surface. The temperature distribution, thermophysical properties, char layer thickness, linear ablation rate, mass flow rate of the pyrolysis gases, and mass loss of the hybrid C/C composite are quantitatively predicted. This numerical study describing the thermal response and ablation behavior provides a fundamental understanding of the ablative mechanism of a hybrid C/C composite, serving as a reference and basis for further designs and optimizations of thermoprotective materials.

Antigraviceptive neck muscle responses to "moving up and moving down" in human.

PubMed

Aoki, M; Han, X Y; Yamada, H; Muto, T; Satake, H; Ito, Y; Matsunami, K

2000-07-01

The responses of neck muscle to sudden transit from one 'g' to hyper 'g', work to support the head and remain the relative position of head on trunk as common observed: i.e. in sudden acceleration or deceleration by car or ejection of pilot from aircraft. Accordingly it is highly possible that the neck muscle responses to moving up may be important to prevent the neck injury due to sudden linear acceleration such as moving up against gravity. However little is known about the evaluation of mechanism of this reflex. Therefore the present study was conducted with two aims. The first aim was to investigate the neck muscle responses to vertical linear acceleration bv 0.4 g produced with an electro-hydraulic servo-system. We chose the vertical linear acceleration because it activates mainly sacculus, from which afferents have been demonstrated to be connected directly to sternocleidomastoid muscle in animals and human. The second aim was to determine whether there is a difference of neck muscle response to moving down and moving up.

Antigraviceptive neck muscle responses to "moving up and moving down" in human

NASA Technical Reports Server (NTRS)

Aoki, M.; Han, X. Y.; Yamada, H.; Muto, T.; Satake, H.; Ito, Y.; Matsunami, K.

2000-01-01

The responses of neck muscle to sudden transit from one 'g' to hyper 'g', work to support the head and remain the relative position of head on trunk as common observed: i.e. in sudden acceleration or deceleration by car or ejection of pilot from aircraft. Accordingly it is highly possible that the neck muscle responses to moving up may be important to prevent the neck injury due to sudden linear acceleration such as moving up against gravity. However little is known about the evaluation of mechanism of this reflex. Therefore the present study was conducted with two aims. The first aim was to investigate the neck muscle responses to vertical linear acceleration bv 0.4 g produced with an electro-hydraulic servo-system. We chose the vertical linear acceleration because it activates mainly sacculus, from which afferents have been demonstrated to be connected directly to sternocleidomastoid muscle in animals and human. The second aim was to determine whether there is a difference of neck muscle response to moving down and moving up.

First-principles studies of electronic, transport and bulk properties of pyrite FeS2

NASA Astrophysics Data System (ADS)

Banjara, Dipendra; Malozovsky, Yuriy; Franklin, LaShounda; Bagayoko, Diola

2018-02-01

We present results from first principle, local density approximation (LDA) calculations of electronic, transport, and bulk properties of iron pyrite (FeS2). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss the electronic energy bands, total and partial densities of states, electron effective masses, and the bulk modulus. Our calculated indirect band gap of 0.959 eV (0.96), using an experimental lattice constant of 5.4166 Å, at room temperature, is in agreement with the measured indirect values, for bulk samples, ranging from 0.84 eV to 1.03 ± 0.05 eV. Our calculated bulk modulus of 147 GPa is practically in agreement with the experimental value of 145 GPa. The calculated, partial densities of states reproduced the splitting of the Fe d bands to constitute the dominant upper most valence and lower most conduction bands, separated by the generally accepted, indirect, experimental band gap of 0.95 eV.

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.

Structural transitions in Pb(In 1/2Nb 1/2)O 3 under pressure

DOE PAGES

Ahart, Muhtar; Somayazulu, Maddury; Kojima, Seiji; ...

2015-12-01

Here, Raman scattering, x-ray diffraction, and first-principles calculations were employed to investigate the behavior of disordered Pb(In 1/2Nb 1/2)O 3 (PIN) under pressure up to 50 GPa. The experiments were performed at room temperature while ab-initio calculations were carried out at 0 K. Raman spectra for disordered PIN show broad bands but a peak near the 380 cm -1 increases its intensity with pressure. The linewidth of the band at 550 cm -1 also increases with pressure, while two of the Raman peaks merge above 6 GPa. Above 16 GPa, we observe additional splitting of the band at 50 cmmore » -1. The pressure evolution of the diffraction patterns for PIN shows obvious splitting for Bragg peaks above 16 GPa; the results indicate a possible lowering symmetry transition. We identified that the transition at 0.5 GPa is from pseudo-cubic to orthorhombic (Pbam), the transitions at 16 GPa are isostructure transitions due to changes in linear compressibility and octahedral titling, and the transition at 30 GPa is from orthorhombic to monoclinic. First-principles calculations results indicated that ground state is Pbam with antiferrodisdortion consistent with experiment.« less

First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure

NASA Astrophysics Data System (ADS)

Yang, Ruike; Chai, Bao; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

2017-12-01

The structural, elastic and electronic properties of Ti4N3 and Ti6N5 have been systematically studied by first-principles calculations based on density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA). Basic physical properties for Ti4N3 and Ti6N5, such as the lattice constants, the bulk modulus, shear modulus, and elastic constants are calculated. The results show that Ti4N3 and Ti6N5 are mechanically stable under ambient pressure. The phonon dispersion spectra are researched throughout the Brillouin zone via the linear response approach as implemented in the CASTEP code, which indicate the optimized structures are stable dynamically. The Young’s modulus E and Poisson’s ratios ν are also determined within the framework of the Voigt-Reuss-Hill approximation. The analyses show that Ti4N3 is more ductile than Ti6N5 at the same pressure and ductility increases as the pressure increases. Moreover, the anisotropies of the Ti4N3 and Ti6N5 are discussed by the Young’s modulus at different directions, and the results indicate that the anisotropy of the two Ti-N compounds is obvious. The total density of states (TDOS) and partial density of states (PDOS) show that the TDOS of TiN, Ti4N3 and Ti6N5 originate mainly from Ti “d” and N “p” states. The results show that Ti4N3 and Ti6N5 present semimetal character. Pressure makes the level range of DOS significantly extended, for TiN, Ti4N3 and Ti6N5. The TDOS decreases with the pressure rise, at Fermi level.

Variational principles for dissipative (sub)systems, with applications to the theory of linear dispersion and geometrical optics

DOE PAGES

Dodin, I. Y.; Zhmoginov, A. I.; Ruiz, D. E.

2017-02-24

Applications of variational methods are typically restricted to conservative systems. Some extensions to dissipative systems have been reported too but require ad hoc techniques such as the artificial doubling of the dynamical variables. We propose a different approach. Here, we show that for a broad class of dissipative systems of practical interest, variational principles can be formulated using constant Lagrange multipliers and Lagrangians nonlocal in time, which allow treating reversible and irreversible dynamics on the same footing. A general variational theory of linear dispersion is formulated as an example. Particularly, we present a variational formulation for linear geometrical optics inmore » a general dissipative medium, which is allowed to be nonstationary, inhomogeneous, anisotropic, and exhibit both temporal and spatial dispersion simultaneously.« less

H∞ output tracking control of uncertain and disturbed nonlinear systems based on neural network model

NASA Astrophysics Data System (ADS)

Li, Chengcheng; Li, Yuefeng; Wang, Guanglin

2017-07-01

The work presented in this paper seeks to address the tracking problem for uncertain continuous nonlinear systems with external disturbances. The objective is to obtain a model that uses a reference-based output feedback tracking control law. The control scheme is based on neural networks and a linear difference inclusion (LDI) model, and a PDC structure and H∞ performance criterion are used to attenuate external disturbances. The stability of the whole closed-loop model is investigated using the well-known quadratic Lyapunov function. The key principles of the proposed approach are as follows: neural networks are first used to approximate nonlinearities, to enable a nonlinear system to then be represented as a linearised LDI model. An LMI (linear matrix inequality) formula is obtained for uncertain and disturbed linear systems. This formula enables a solution to be obtained through an interior point optimisation method for some nonlinear output tracking control problems. Finally, simulations and comparisons are provided on two practical examples to illustrate the validity and effectiveness of the proposed method.

Linear Hyperfine Tuning of Donor Spins in Silicon Using Hydrostatic Strain

NASA Astrophysics Data System (ADS)

Mansir, J.; Conti, P.; Zeng, Z.; Pla, J. J.; Bertet, P.; Swift, M. W.; Van de Walle, C. G.; Thewalt, M. L. W.; Sklenard, B.; Niquet, Y. M.; Morton, J. J. L.

2018-04-01

We experimentally study the coupling of group V donor spins in silicon to mechanical strain, and measure strain-induced frequency shifts that are linear in strain, in contrast to the quadratic dependence predicted by the valley repopulation model (VRM), and therefore orders of magnitude greater than that predicted by the VRM for small strains |ɛ |<10-5. Through both tight-binding and first principles calculations we find that these shifts arise from a linear tuning of the donor hyperfine interaction term by the hydrostatic component of strain and achieve semiquantitative agreement with the experimental values. Our results provide a framework for making quantitative predictions of donor spins in silicon nanostructures, such as those being used to develop silicon-based quantum processors and memories. The strong spin-strain coupling we measure (up to 150 GHz per strain, for Bi donors in Si) offers a method for donor spin tuning—shifting Bi donor electron spins by over a linewidth with a hydrostatic strain of order 10-6—as well as opportunities for coupling to mechanical resonators.

The interplay of matching and non-matching job demands and resources on emotional exhaustion among teachers.

PubMed

Feuerhahn, Nicolas; Bellingrath, Silja; Kudielka, Brigitte M

2013-07-01

We investigated how matching and non-matching demands and resources are related to emotional exhaustion (EE) in teachers. Theoretically, we draw on the Demand-Induced Strain Compensation (DISC) model that proposes that demands, resources, and strains are multidimensional and comprise emotional, cognitive, and physical components. We first tested whether resources compensate aversive effects of demands. Second, as proposed by the triple-match principle, we tested whether interaction effects between job demands and resources are most likely if demands, resources, and outcomes relate to the same dimension. We retrieved data from 177 school teachers; a subsample was re-examined after a time lag of about 21 month (N = 56). Linear regression analyses reveal concurrent and longitudinal main and interaction effects of teacher-specific emotional and cognitive job demands and resources on EE. Results support the compensation principle and triple-match principle. Therefore, the DISC model seems to provide a valuable framework for the study of interaction effects in job stress research and, in particular, for interventions to reduce job strain in teachers. © 2013 The Authors. Applied Psychology: Health and Well-Being © 2013 The International Association of Applied Psychology.

Neural activation in the "reward circuit" shows a nonlinear response to facial attractiveness.

PubMed

Liang, Xiaoyun; Zebrowitz, Leslie A; Zhang, Yi

2010-01-01

Positive behavioral responses to attractive faces have led neuroscientists to investigate underlying neural mechanisms in a "reward circuit" that includes brain regions innervated by dopamine pathways. Using male faces ranging from attractive to extremely unattractive, disfigured ones, this study is the first to demonstrate heightened responses to both rewarding and aversive faces in numerous areas of this putative reward circuit. Parametric analyses employing orthogonal linear and nonlinear regressors revealed positive nonlinear effects in anterior cingulate cortex, lateral orbital frontal cortex (LOFC), striatum (nucleus accumbens, caudate, putamen), and ventral tegmental area, in addition to replicating previously documented linear effects in medial orbital frontal cortex (MOFC) and LOFC and nonlinear effects in amygdala and MOFC. The widespread nonlinear responses are consistent with single cell recordings in animals showing responses to both rewarding and aversive stimuli, and with some human fMRI investigations of non-face stimuli. They indicate that the reward circuit does not process face valence with any simple dissociation of function across structures. Perceiver gender modulated some responses to our male faces: Women showed stronger linear effects, and men showed stronger nonlinear effects, which may have functional implications. Our discovery of nonlinear responses to attractiveness throughout the reward circuit echoes the history of amygdala research: Early work indicated a linear response to threatening stimuli, including faces; later work also revealed a nonlinear response with heightened activation to affectively salient stimuli regardless of valence. The challenge remains to determine how such dual coding influences feelings, such as pleasure and pain, and guides goal-related behavioral responses, such as approach and avoidance.

Toward an Information Bill of Rights and Responsibilities.

ERIC Educational Resources Information Center

Firestone, Charles M., Ed.; Schement, Jorge Reina, Ed.

This book is an attempt to express rudimentary "first principles" in the application of democratic values to some of the most pressing issues inherent in the advent of a new information society. Its purpose is not to advance any particular political slant, but rather, to incorporate a balance of democratic values--libertarian,…

Hermann Paul and General Linguistic Theory

ERIC Educational Resources Information Center

Koerner, E. F. K.

2008-01-01

In most history of linguistics textbooks available until today Hermann Paul and his "Principles of Historical Linguistics," first published in 1880 and still available in reprints of the fifth edition of 1920, if given any attention at all, is cited for a statement he included in the second edition of 1886 in response to a review that…

The New Nurse in Industry. A Guide for the Newly Employed Occupational Health Nurse.

ERIC Educational Resources Information Center

Lee, Jane A.

These guidelines for professional nurses and employers in industrial settings present basic and fundamental nursing principles, duties, and responsibilities in the practice of occupational health. The content is presented in four chapters. The first briefly introduces occupational health. Chapter 2 on occupational health nursing service covers…

New Trends in Biology Teaching. Volume II.

ERIC Educational Resources Information Center

Heller, R.

The papers presented in this second volume were either written specially for it, or were published in leading biology teaching periodicals of the world in 1966 and 1967. The first section deals with the principles of biology teaching, its purpose, its implication in everyday life, and the social responsibilities of its teachers. The second section…

The "Schema" Concept: Bartlett Till Now. No. 21.

ERIC Educational Resources Information Center

Caramelli, Nicoletta

In 1932, F. C. Bartlett first used the concept of "schema" borrowing it from Head, to suggest a unitary structure whose elements interacted in a complex way. This structure, which aimed to insure the continuity of the cognizing organism, was at the same time the expression of the functional principle responsible for the mutual…

A Novel Method for Characterizing the Impact Response of Functionally Graded Plates

DTIC Science & Technology

2008-09-01

Dennis [88], Ugural [125], Soedel [119], and Reddy [100] for complete 35 development of the theory from first principles. Only the equations and...Woinowsky-Krieger. Theory of Plates and Shells. McGraw-Hill Book Co., New York, NY, second edition, 1959. 125. Ugural , A. C. Stresses in Plates and

Using Linear and Quadratic Functions to Teach Number Patterns in Secondary School

ERIC Educational Resources Information Center

Kenan, Kok Xiao-Feng

2017-01-01

This paper outlines an approach to definitively find the general term in a number pattern, of either a linear or quadratic form, by using the general equation of a linear or quadratic function. This approach is governed by four principles: (1) identifying the position of the term (input) and the term itself (output); (2) recognising that each…

Numerical Test of the Additivity Principle in Anomalous Transport

NASA Astrophysics Data System (ADS)

Tamaki, Shuji

2017-10-01

The additivity principle (AP) is one of the remarkable predictions that systematically generates all information on current fluctuations once the value of average current in the linear response regime is input. However, conditions to justify the AP are still ambiguous. We hence consider three tractable models, and discuss possible conditions. The models include the harmonic chain (HC), momentum exchange (ME) model, and momentum flip (MF) model, which respectively show ballistic, anomalous, and diffusive transport. We compare the heat current cumulants predicted by the AP with exact numerical data obtained for these models. The HC does not show the AP, whereas the MF model satisfies it, as expected, since the AP was originally proposed for diffusive systems. Surprisingly, the ME model also shows the AP. The ME model is known to show the anomalous transport similar to that shown in nonlinear systems such as the Fermi-Pasta-Ulam model. Our finding indicates that general nonlinear systems may satisfy the AP. Possible conditions for satisfying the AP are discussed.

Nonlinear coherent optical image processing using logarithmic transmittance of bacteriorhodopsin films

NASA Astrophysics Data System (ADS)

Downie, John D.

1995-08-01

The transmission properties of some bacteriorhodopsin-film spatial light modulators are uniquely suited to allow nonlinear optical image-processing operations to be applied to images with multiplicative noise characteristics. A logarithmic amplitude-transmission characteristic of the film permits the conversion of multiplicative noise to additive noise, which may then be linearly filtered out in the Fourier plane of the transformed image. I present experimental results demonstrating the principle and the capability for several different image and noise situations, including deterministic noise and speckle. The bacteriorhodopsin film studied here displays the logarithmic transmission response for write intensities spanning a dynamic range greater than 2 orders of magnitude.

Nonlinear Coherent Optical Image Processing Using Logarithmic Transmittance of Bacteriorhodopsin Films

NASA Technical Reports Server (NTRS)

Downie, John D.

1995-01-01

The transmission properties of some bacteriorhodopsin-film spatial light modulators are uniquely suited to allow nonlinear optical image-processing operations to be applied to images with multiplicative noise characteristics. A logarithmic amplitude-transmission characteristic of the film permits the conversion of multiplicative noise to additive noise, which may then be linearly filtered out in the Fourier plane of the transformed image. I present experimental results demonstrating the principle and the capability for several different image and noise situations, including deterministic noise and speckle. The bacteriorhodopsin film studied here displays the logarithmic transmission response for write intensities spanning a dynamic range greater than 2 orders of magnitude.

Capacitance-Based Dosimetry of Co-60 Radiation using Fully-Depleted Silicon-on-Insulator Devices

PubMed Central

Li, Yulong; Porter, Warren M.; Ma, Rui; Reynolds, Margaret A.; Gerbi, Bruce J.; Koester, Steven J.

2015-01-01

The capacitance based sensing of fully-depleted silicon-on-insulator (FDSOI) variable capacitors for Co-60 gamma radiation is investigated. Linear response of the capacitance is observed for radiation dose up to 64 Gy, while the percent capacitance change per unit dose is as high as 0.24 %/Gy. An analytical model is developed to study the operational principles of the varactors and the maximum sensitivity as a function of frequency is determined. The results show that FDSOI varactor dosimeters have potential for extremely-high sensitivity as well as the potential for high frequency operation in applications such as wireless radiation sensing. PMID:27840451

HTS cryogenic current comparator for non-invasive sensing of charged-particle beams

NASA Astrophysics Data System (ADS)

Hao, L.; Gallop, J. C.; Macfarlane, J. C.; Carr, C.

2002-03-01

The principle of the superconducting cryogenic direct-current comparator (CCC) is applied to the non-invasive sensing of charged-particle beams (ions, electrons). With the use of HTS components it is feasible to envisage applications, for example, in precision mass spectrometry, in real-time monitoring of ion-beam implantation currents and for the determination of the Faraday fundamental constant. We have developed a novel current concentrating technique using HTS thick-film material, to increase the sensitivity of the CCC. Recent simulations and experimental measurements of the flux and current concentration ratios, frequency response and linearity of a prototype HTS-CCC operating at 77 K are described.

Towards a unifying theory for the first-, second-, and third-order molecular (non)linear optical response

NASA Astrophysics Data System (ADS)

Pérez-Moreno, Javier; Clays, Koen; Kuzyk, Mark G.

2010-05-01

We present a procedure for the modeling of the dispersion of the nonlinear optical response of complex molecular structures that is based strictly on the results from experimental characterization. We show how under some general conditions, the use of the Thomas-Kuhn sum-rules leads to a successful modeling of the nonlinear response of complex molecular structures.

Computational principles underlying recognition of acoustic signals in grasshoppers and crickets.

PubMed

Ronacher, Bernhard; Hennig, R Matthias; Clemens, Jan

2015-01-01

Grasshoppers and crickets independently evolved hearing organs and acoustic communication. They differ considerably in the organization of their auditory pathways, and the complexity of their songs, which are essential for mate attraction. Recent approaches aimed at describing the behavioral preference functions of females in both taxa by a simple modeling framework. The basic structure of the model consists of three processing steps: (1) feature extraction with a bank of 'LN models'-each containing a linear filter followed by a nonlinearity, (2) temporal integration, and (3) linear combination. The specific properties of the filters and nonlinearities were determined using a genetic learning algorithm trained on a large set of different song features and the corresponding behavioral response scores. The model showed an excellent prediction of the behavioral responses to the tested songs. Most remarkably, in both taxa the genetic algorithm found Gabor-like functions as the optimal filter shapes. By slight modifications of Gabor filters several types of preference functions could be modeled, which are observed in different cricket species. Furthermore, this model was able to explain several so far enigmatic results in grasshoppers. The computational approach offered a remarkably simple framework that can account for phenotypically rather different preference functions across several taxa.

Data analysis and calibration for a bulk-refractive-index-compensated surface plasmon resonance affinity sensor

NASA Astrophysics Data System (ADS)

Chinowsky, Timothy M.; Yee, Sinclair S.

2002-02-01

Surface plasmon resonance (SPR) affinity sensing, the problem of bulk refractive index (RI) interference in SPR sensing, and a sensor developed to overcome this problem are briefly reviewed. The sensor uses a design based on Texas Instruments' Spreeta SPR sensor to simultaneously measure both bulk and surface RI. The bulk RI measurement is then used to compensate the surface measurement and remove the effects of bulk RI interference. To achieve accurate compensation, robust data analysis and calibration techniques are necessary. Simple linear data analysis techniques derived from measurements of the sensor response were found to provide a versatile, low noise method for extracting measurements of bulk and surface refractive index from the raw sensor data. Automatic calibration using RI gradients was used to correct the linear estimates, enabling the sensor to produce accurate data even when the sensor has a complicated nonlinear response which varies with time. The calibration procedure is described, and the factors influencing calibration accuracy are discussed. Data analysis and calibration principles are illustrated with an experiment in which sucrose and detergent solutions are used to produce changes in bulk and surface RI, respectively.

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

NASA Astrophysics Data System (ADS)

Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

2017-04-01

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

Introducing Conservation of Momentum

ERIC Educational Resources Information Center

Brunt, Marjorie; Brunt, Geoff

2013-01-01

The teaching of the principle of conservation of linear momentum is considered (ages 15 + ). From the principle, the momenta of two masses in an isolated system are considered. Sketch graphs of the momenta make Newton's laws appear obvious. Examples using different collision conditions are considered. Conservation of momentum is considered…

The Use of Technology and Visualization in Calculus Instruction

ERIC Educational Resources Information Center

Samuels, Jason

2010-01-01

This study was inspired by a history of student difficulties in calculus, and innovation in response to those difficulties. The goals of the study were fourfold. First, to design a mathlet for students to explore local linearity. Second, to redesign the curriculum of first semester calculus around the use of technology, an emphasis on…

Moss-Burstein shift in La-doped BaSnO3; A novel electron transport layer material for hybrid halide perovskite solar cells

NASA Astrophysics Data System (ADS)

Taya, Ankur; Rani, Priti; Kashyap, Manish K.

2018-04-01

Highly efficient hybrid (organic-inorganic) halide perovskite solar cells (PSCs) employ TiO2 as electron transport layer (ETL) but it impedes the device stability under solar illumination. Therefore, there is an imperative need to study the materials that can be the ideal replacement for TiO2 as ETL. With its growth at mild conditions recently by Shin et al. [Science, 356, 167 (2017)], La-doped BaSnO3 (LBSO) emerges out as an efficient candidate for ETL in PSCs. In this direction, we represent first-principles electronic properties and optical response of pristine and La-doped BaSnO3 using full potential linear augmented plane wave (FPLAPW) method within time efficient orbital independent modified Becke Johnson (mBJ) approach. Post La-doping, Moss-Burtsein shift is observed in BaSnO3 that establishes it as an excellent n-type transparent conducting oxide. The optical absorption spectra of LBSO has been analyzed to prove almost full transmittivity for energy ≤ 4eV which affirms LBSO as an ideal material for ETL in various PSCs.

Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules

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

Fu, Li-juan, E-mail: lijuan.fu@oulu.fi, E-mail: juha.vaara@iki.fi; Vaara, Juha, E-mail: lijuan.fu@oulu.fi, E-mail: juha.vaara@iki.fi

Nuclear magneto-optic effects could make important contributions to novel, high-sensitivity, and high-resolution spectroscopic and imaging methods that provide nuclear site-specific structural and dynamic information on molecular and materials systems. Here we present a first-principles electronic structure formulation of nuclear quadrupole moment-induced Cotton-Mouton effect in terms of response theory, as well as ab initio and density-functional theory calculations of this phenomenon for a series of molecular liquids: H{sub 2}O, CH{sub 3}NO{sub 2}, CH{sub 3}CH{sub 2}OH, C{sub 6}H{sub 6}, C{sub 6}H{sub 12} (cyclohexane), HI, XeF{sub 2}, WF{sub 5}Cl, and Pt(C{sub 2}dtp){sub 2}. The roles of basis-set convergence, electron correlation, and relativistic effectsmore » are discussed. The estimated order of magnitude of the overall ellipticities induced to linearly polarized light is 10{sup −3}–10{sup −7} rad/(M cm) for fully spin polarized nuclei. The cases with the largest presently obtained ellipticities should be detectable with modern instrumentation in the Voigt magneto-optic setup, particularly for the heavy nuclei.« less

Identifying the nonlinear mechanical behaviour of micro-speakers from their quasi-linear electrical response

NASA Astrophysics Data System (ADS)

Zilletti, Michele; Marker, Arthur; Elliott, Stephen John; Holland, Keith

2017-05-01

In this study model identification of the nonlinear dynamics of a micro-speaker is carried out by purely electrical measurements, avoiding any explicit vibration measurements. It is shown that a dynamic model of the micro-speaker, which takes into account the nonlinear damping characteristic of the device, can be identified by measuring the response between the voltage input and the current flowing into the coil. An analytical formulation of the quasi-linear model of the micro-speaker is first derived and an optimisation method is then used to identify a polynomial function which describes the mechanical damping behaviour of the micro-speaker. The analytical results of the quasi-linear model are compared with numerical results. This study potentially opens up the possibility of efficiently implementing nonlinear echo cancellers.

Retrocausal Effects As A Consequence of Orthodox Quantum Mechanics Refined To Accommodate The Principle Of Sufficient Reason

NASA Astrophysics Data System (ADS)

Stapp, Henry P.

2011-11-01

The principle of sufficient reason asserts that anything that happens does so for a reason: no definite state of affairs can come into being unless there is a sufficient reason why that particular thing should happen. This principle is usually attributed to Leibniz, although the first recorded Western philosopher to use it was Anaximander of Miletus. The demand that nature be rational, in the sense that it be compatible with the principle of sufficient reason, conflicts with a basic feature of contemporary orthodox physical theory, namely the notion that nature's response to the probing action of an observer is determined by pure chance, and hence on the basis of absolutely no reason at all. This appeal to pure chance can be deemed to have no rational fundamental place in reason-based Western science. It is argued here, on the basis of the other basic principles of quantum physics, that in a world that conforms to the principle of sufficient reason, the usual quantum statistical rules will naturally emerge at the pragmatic level, in cases where the reason behind nature's choice of response is unknown, but that the usual statistics can become biased in an empirically manifest way when the reason for the choice is empirically identifiable. It is shown here that if the statistical laws of quantum mechanics were to be biased in this way then the basically forward-in-time unfolding of empirical reality described by orthodox quantum mechanics would generate the appearances of backward-time-effects of the kind that have been reported in the scientific literature.

The risks and responsible roles for psychiatrists who interact with the media.

PubMed

Cooke, Brian K; Goddard, Emily R; Werner, Tonia L; Cooke, Erinn O; Griffith, Ezra E H

2014-01-01

Journalists often turn to psychiatrists for analysis of medical, social, political, and cultural events that involve human behavior and illness. Once journalists seek their expertise, psychiatrists often rush to be helpful, which can lead to ineffective performance and to statements that may run afoul of principles of professional ethics. In this article, we discuss the bases on which the professionalism of psychiatrists may be impugned when they commit errors in their media presentations. Found within the Principles of Medical Ethics with Special Annotations Especially Applicable to Psychiatry, the Goldwater Rule prohibits certain behaviors when psychiatrists share professional opinions with the public. We first discuss the Goldwater Rule, highlighting the events that led to its development and the professional response to its enactment. We then present a method to guide psychiatrists in their interaction with the media that will help them avoid violating ethics principles or the law. The method encourages knowledge of a framework of ethics principles that in turn guide the psychiatrist's behavior and thinking as he contemplates accepting invitations to interact with the media. The ethics-based roles include the Teacher, the Storyteller, the Celebrity Commentator, the Hollywood Consultant, the Clinician, and the Advertiser. © 2014 American Academy of Psychiatry and the Law.

Feature-space-based FMRI analysis using the optimal linear transformation.

PubMed

Sun, Fengrong; Morris, Drew; Lee, Wayne; Taylor, Margot J; Mills, Travis; Babyn, Paul S

2010-09-01

The optimal linear transformation (OLT), an image analysis technique of feature space, was first presented in the field of MRI. This paper proposes a method of extending OLT from MRI to functional MRI (fMRI) to improve the activation-detection performance over conventional approaches of fMRI analysis. In this method, first, ideal hemodynamic response time series for different stimuli were generated by convolving the theoretical hemodynamic response model with the stimulus timing. Second, constructing hypothetical signature vectors for different activity patterns of interest by virtue of the ideal hemodynamic responses, OLT was used to extract features of fMRI data. The resultant feature space had particular geometric clustering properties. It was then classified into different groups, each pertaining to an activity pattern of interest; the applied signature vector for each group was obtained by averaging. Third, using the applied signature vectors, OLT was applied again to generate fMRI composite images with high SNRs for the desired activity patterns. Simulations and a blocked fMRI experiment were employed for the method to be verified and compared with the general linear model (GLM)-based analysis. The simulation studies and the experimental results indicated the superiority of the proposed method over the GLM-based analysis in detecting brain activities.

High-sensitivity low-noise miniature fluxgate magnetometers using a flip chip conceptual design.

PubMed

Lu, Chih-Cheng; Huang, Jeff; Chiu, Po-Kai; Chiu, Shih-Liang; Jeng, Jen-Tzong

2014-07-30

This paper presents a novel class of miniature fluxgate magnetometers fabricated on a print circuit board (PCB) substrate and electrically connected to each other similar to the current "flip chip" concept in semiconductor package. This sensor is soldered together by reversely flipping a 5 cm × 3 cm PCB substrate to the other identical one which includes dual magnetic cores, planar pick-up coils, and 3-D excitation coils constructed by planar Cu interconnections patterned on PCB substrates. Principles and analysis of the fluxgate sensor are introduced first, and followed by FEA electromagnetic modeling and simulation for the proposed sensor. Comprehensive characteristic experiments of the miniature fluxgate device exhibit favorable results in terms of sensitivity (or "responsivity" for magnetometers) and field noise spectrum. The sensor is driven and characterized by employing the improved second-harmonic detection technique that enables linear V-B correlation and responsivity verification. In addition, the double magnitude of responsivity measured under very low frequency (1 Hz) magnetic fields is experimentally demonstrated. As a result, the maximum responsivity of 593 V/T occurs at 50 kHz of excitation frequency with the second harmonic wave of excitation; however, the minimum magnetic field noise is found to be 0.05 nT/Hz(1/2) at 1 Hz under the same excitation. In comparison with other miniature planar fluxgates published to date, the fluxgate magnetic sensor with flip chip configuration offers advances in both device functionality and fabrication simplicity. More importantly, the novel design can be further extended to a silicon-based micro-fluxgate chip manufactured by emerging CMOS-MEMS technologies, thus enriching its potential range of applications in modern engineering and the consumer electronics market.

Flexoelectricity from density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Stengel, Massimiliano

2013-11-01

We derive the complete flexoelectric tensor, including electronic and lattice-mediated effects, of an arbitrary insulator in terms of the microscopic linear response of the crystal to atomic displacements. The basic ingredient, which can be readily calculated from first principles in the framework of density-functional perturbation theory, is the quantum-mechanical probability current response to a long-wavelength acoustic phonon. Its second-order Taylor expansion in the wave vector q around the Γ (q=0) point in the Brillouin zone naturally yields the flexoelectric tensor. At order one in q we recover Martin's theory of piezoelectricity [Martin, Phys. Rev. B 5, 1607 (1972)], thus providing an alternative derivation thereof. To put our derivations on firm theoretical grounds, we perform a thorough analysis of the nonanalytic behavior of the dynamical matrix and other response functions in a vicinity of Γ. Based on this analysis, we find that there is an ambiguity in the specification of the “zero macroscopic field” condition in the flexoelectric case; such arbitrariness can be related to an analytic band-structure term, in close analogy to the theory of deformation potentials. As a by-product, we derive a rigorous generalization of the Cochran-Cowley formula [Cochran and Cowley, J. Phys. Chem. Solids 23, 447 (1962)] to higher orders in q. This can be of great utility in building reliable atomistic models of electromechanical phenomena, as well as for improving the accuracy of the calculation of phonon dispersion curves. Finally, we discuss the physical interpretation of the various contributions to the flexoelectric response, either in the static or dynamic regime, and we relate our findings to earlier theoretical works on the subject.

The Debate on the Moral Responsibilities of Online Service Providers.

PubMed

Taddeo, Mariarosaria; Floridi, Luciano

2016-12-01

Online service providers (OSPs)-such as AOL, Facebook, Google, Microsoft, and Twitter-significantly shape the informational environment (infosphere) and influence users' experiences and interactions within it. There is a general agreement on the centrality of OSPs in information societies, but little consensus about what principles should shape their moral responsibilities and practices. In this article, we analyse the main contributions to the debate on the moral responsibilities of OSPs. By endorsing the method of the levels of abstract (LoAs), we first analyse the moral responsibilities of OSPs in the web (LoA IN ). These concern the management of online information, which includes information filtering, Internet censorship, the circulation of harmful content, and the implementation and fostering of human rights (including privacy). We then consider the moral responsibilities ascribed to OSPs on the web (LoA ON ) and focus on the existing legal regulation of access to users' data. The overall analysis provides an overview of the current state of the debate and highlights two main results. First, topics related to OSPs' public role-especially their gatekeeping function, their corporate social responsibilities, and their role in implementing and fostering human rights-have acquired increasing relevance in the specialised literature. Second, there is a lack of an ethical framework that can (a) define OSPs' responsibilities, and (b) provide the fundamental sharable principles necessary to guide OSPs' conduct within the multicultural and international context in which they operate. This article contributes to the ethical framework necessary to deal with (a) and (b) by endorsing a LoA enabling the definition of the responsibilities of OSPs with respect to the well-being of the infosphere and of the entities inhabiting it (LoA For ).

Application of hierarchical equations of motion (HEOM) to time dependent quantum transport at zero and finite temperatures

NASA Astrophysics Data System (ADS)

Tian, Heng; Chen, GuanHua

2013-10-01

Going beyond the limitations of our earlier works [X. Zheng, F. Wang, C.Y. Yam, Y. Mo, G.H. Chen, Phys. Rev. B 75, 195127 (2007); X. Zheng, G.H. Chen, Y. Mo, S.K. Koo, H. Tian, C.Y. Yam, Y.J. Yan, J. Chem. Phys. 133, 114101 (2010)], we propose, in this manuscript, a new alternative approach to simulate time-dependent quantum transport phenomenon from first-principles. This new practical approach, still retaining the formal exactness of HEOM framework, does not rely on any intractable parametrization scheme and the pole structure of Fermi distribution function, thus, can seamlessly incorporated into first-principles simulation and treat transient response of an open electronic systems to an external bias voltage at both zero and finite temperatures on the equal footing. The salient feature of this approach is surveyed, and its time complexity is analysed. As a proof-of-principle of this approach, simulation of the transient current of one dimensional tight-binding chain, driven by some direct external voltages, is demonstrated.

Response functions of free mass gravitational wave antennas

NASA Technical Reports Server (NTRS)

Estabrook, F. B.

1985-01-01

The work of Gursel, Linsay, Spero, Saulson, Whitcomb and Weiss (1984) on the response of a free-mass interferometric antenna is extended. Starting from first principles, the earlier work derived the response of a 2-arm gravitational wave antenna to plane polarized gravitational waves. Equivalent formulas (generalized slightly to allow for arbitrary elliptical polarization) are obtained by a simple differencing of the '3-pulse' Doppler response functions of two 1-arm antennas. A '4-pulse' response function is found, with quite complicated angular dependences for arbitrary incident polarization. The differencing method can as readily be used to write exact response functions ('3n+1 pulse') for antennas having multiple passes or more arms.

A theory of behaviour on progressive ratio schedules, with applications in behavioural pharmacology.

PubMed

Bradshaw, C M; Killeen, P R

2012-08-01

Mathematical principles of reinforcement (MPR) provide the theoretical basis for a family of models of schedule-controlled behaviour. A model of fixed-ratio schedule performance that was applied to behaviour on progressive ratio (PR) schedules showed systematic departures from the data. This study aims to derive a new model from MPR that will account for overall and running response rates in the component ratios of PR schedules, and their decline toward 0, the breakpoint. The role of pausing is represented in a real-time model containing four parameters: T (0) and k are the intercept and slope of the linear relation between post-reinforcement pause duration and the prior inter-reinforcer interval; a (specific activation) measures the incentive value of the reinforcer; δ (response time) sets biomechanical limits on response rate. Running rate is predicted to decrease with negative acceleration as ratio size increments, overall rate to increase and then decrease. Differences due to type of progression are explained as hysteresis in the control by reinforcement rates. Re-analysis of extant data focuses on the effects of acute treatment with antipsychotic drugs, lesions of the nucleus accumbens core, and destruction of orexinergic neurones of the lateral hypothalamus. The new model resolves some anomalies evident in earlier analyses, and provides new insights to the results of these interventions. Because they can render biologically relevant parameters, mathematical models can provide greater power in interpreting the effects of interventions on the processes underlying schedule-controlled behaviour than is possible for first-order data such as the breakpoint.

New classes of piezoelectrics, ferroelectrics, and antiferroelectrics by first-principles high-throughput materials design

NASA Astrophysics Data System (ADS)

Bennett, Joseph

2013-03-01

Functional materials, such as piezoelectrics, ferroelectrics, and antiferroelectrics, exhibit large changes with applied fields and stresses. This behavior enables their incorporation into a wide variety of devices in technological fields such as energy conversion/storage and information processing/storage. Discovery of functional materials with improved performance or even new types of responses is thus not only a scientific challenge, but can have major impacts on society. In this talk I will review our efforts to uncover new families of functional materials using a combined crystallographic database/high-throughput first-principles approach. I will describe our work on the design and discovery of thousands of new functional materials, specifically the LiAlSi family as piezoelectrics, the LiGaGe family as ferroelectrics, and the MgSrSi family as antiferroelectrics.

Monte Carlo and Ab-initio calculation of TM (Ti, V, Cr, Mn, Fe, Co, Ni) doped MgH2 hydride: GGA and SIC approximation

NASA Astrophysics Data System (ADS)

Salmani, E.; Laghrissi, A.; Laamouri, R.; Benchafia, E.; Ez-Zahraouy, H.; Benyoussef, A.

2017-02-01

MgH2: TM (TM: V, Cr, Mn, Fe, Co, Ni) based dilute magnetic semiconductors (DMS) are investigated using first principle calculations. Our results show that the ferromagnetic state is stable when TM introduces magnetic moments as well as intrinsic carriers in TM: Co, V, Cr, Ti; Mg0.95TM0.05H2. Some of the DMS Ferro magnets under study exhibit a half-metallic behavior, which make them suitable for spintronic applications. The double exchange is shown to be the underlying mechanism responsible for the magnetism of such materials. The exchange interactions obtained from first principle calculations and used in a classical Ising model by a Monte Carlo approach resulted in ferromagnetic states with Curie temperatures within the ambient conditions.

First-Principles Propagation of Geoelectric Fields from Ionosphere to Ground using LANLGeoRad

NASA Astrophysics Data System (ADS)

Jeffery, C. A.; Woodroffe, J. R.; Henderson, M. G.

2017-12-01

A notable deficiency in the current SW forecasting chain is the propagation of geoelectric fields from ionosphere to ground using Biot-Savart integrals, which ignore the localized complexity of lithospheric electrical conductivity and the relatively high conductivity of ocean water compared to the lithosphere. Three-dimensional models of Earth conductivity with mesoscale spatial resolution are being developed, but a new approach is needed to incorporate this information into the SW forecast chain. We present initial results from a first-principles geoelectric propagation model call LANLGeoRad, which solves Maxwell's equations on an unstructured geodesic grid. Challenges associated with the disparate response times of millisecond electromagnetic propagation and 10-second geomagnetic fluctuations are highlighted, and a novel rescaling of the ionosphere/ground system is presented that renders this geoelectric system computationally tractable.

Pressure-enabled phonon engineering in metals

PubMed Central

Lanzillo, Nicholas A.; Thomas, Jay B.; Watson, Bruce; Washington, Morris; Nayak, Saroj K.

2014-01-01

We present a combined first-principles and experimental study of the electrical resistivity in aluminum and copper samples under pressures up to 2 GPa. The calculations are based on first-principles density functional perturbation theory, whereas the experimental setup uses a solid media piston–cylinder apparatus at room temperature. We find that upon pressurizing each metal, the phonon spectra are blue-shifted and the net electron–phonon interaction is suppressed relative to the unstrained crystal. This reduction in electron–phonon scattering results in a decrease in the electrical resistivity under pressure, which is more pronounced for aluminum than for copper. We show that density functional perturbation theory can be used to accurately predict the pressure response of the electrical resistivity in these metals. This work demonstrates how the phonon spectra in metals can be engineered through pressure to achieve more attractive electrical properties. PMID:24889627

The Uncertainty Principle in the Presence of Quantum Memory

NASA Astrophysics Data System (ADS)

Renes, Joseph M.; Berta, Mario; Christandl, Matthias; Colbeck, Roger; Renner, Renato

2010-03-01

One consequence of Heisenberg's uncertainty principle is that no observer can predict the outcomes of two incompatible measurements performed on a system to arbitrary precision. However, this implication is invalid if the the observer possesses a quantum memory, a distinct possibility in light of recent technological advances. Entanglement between the system and the memory is responsible for the breakdown of the uncertainty principle, as illustrated by the EPR paradox. In this work we present an improved uncertainty principle which takes this entanglement into account. By quantifying uncertainty using entropy, we show that the sum of the entropies associated with incompatible measurements must exceed a quantity which depends on the degree of incompatibility and the amount of entanglement between system and memory. Apart from its foundational significance, the uncertainty principle motivated the first proposals for quantum cryptography, though the possibility of an eavesdropper having a quantum memory rules out using the original version to argue that these proposals are secure. The uncertainty relation introduced here alleviates this problem and paves the way for its widespread use in quantum cryptography.

Three Principles to REVISE People's Unethical Behavior.

PubMed

Ayal, Shahar; Gino, Francesca; Barkan, Rachel; Ariely, Dan

2015-11-01

Dishonesty and unethical behavior are widespread in the public and private sectors and cause immense annual losses. For instance, estimates of U.S. annual losses indicate $1 trillion paid in bribes, $270 billion lost due to unreported income, and $42 billion lost in retail due to shoplifting and employee theft. In this article, we draw on insights from the growing fields of moral psychology and behavioral ethics to present a three-principle framework we call REVISE. This framework classifies forces that affect dishonesty into three main categories and then redirects those forces to encourage moral behavior. The first principle, reminding, emphasizes the effectiveness of subtle cues that increase the salience of morality and decrease people's ability to justify dishonesty. The second principle, visibility, aims to restrict anonymity, prompt peer monitoring, and elicit responsible norms. The third principle, self-engagement, increases people's motivation to maintain a positive self-perception as a moral person and helps bridge the gap between moral values and actual behavior. The REVISE framework can guide the design of policy interventions to defeat dishonesty. © The Author(s) 2015.

What is the responsibility of national government with respect to vaccination?

PubMed

Verweij, Marcel F; Houweling, Hans

2014-12-12

Given the ethical aspects of vaccination policies and current threats to public trust in vaccination, it is important that governments follow clear criteria for including new vaccines in a national programme. The Health Council of the Netherlands developed such a framework of criteria in 2007, and has been using this as basis for advisory reports about several vaccinations. However, general criteria alone offer insufficient ground and direction for thinking about what the state ought to do. In this paper, we present and defend two basic ethical principles that explain why certain vaccinations are the state's moral-political responsibility, and that may further guide decision-making about the content and character of immunisation programmes. First and foremost, the state is responsible for protecting the basic conditions for public health and societal life. Secondly, states are responsible for promoting and securing equal access to basic health care, which may also include certain vaccinations. We argue how these principles can find reasonable support from a broad variety of ethical and political views, and discuss several implications for vaccination policies. Copyright © 2014 Elsevier Ltd. All rights reserved.

Solution for the nonuniformity correction of infrared focal plane arrays.

PubMed

Zhou, Huixin; Liu, Shangqian; Lai, Rui; Wang, Dabao; Cheng, Yubao

2005-05-20

Based on the S-curve model of the detector response of infrared focal plan arrays (IRFPAs), an improved two-point correction algorithm is presented. The algorithm first transforms the nonlinear image data into linear data and then uses the normal two-point algorithm to correct the linear data. The algorithm can effectively overcome the influence of nonlinearity of the detector's response, and it enlarges the correction precision and the dynamic range of the response. A real-time imaging-signal-processing system for IRFPAs that is based on a digital signal processor and field-programmable gate arrays is also presented. The nonuniformity correction capability of the presented solution is validated by experimental imaging procedures of a 128 x 128 pixel IRFPA camera prototype.

Information analysis of posterior canal afferents in the turtle, Trachemys scripta elegans.

PubMed

Rowe, Michael H; Neiman, Alexander B

2012-01-24

We have used sinusoidal and band-limited Gaussian noise stimuli along with information measures to characterize the linear and non-linear responses of morpho-physiologically identified posterior canal (PC) afferents and to examine the relationship between mutual information rate and other physiological parameters. Our major findings are: 1) spike generation in most PC afferents is effectively a stochastic renewal process, and spontaneous discharges are fully characterized by their first order statistics; 2) a regular discharge, as measured by normalized coefficient of variation (cv*), reduces intrinsic noise in afferent discharges at frequencies below the mean firing rate; 3) coherence and mutual information rates, calculated from responses to band-limited Gaussian noise, are jointly determined by gain and intrinsic noise (discharge regularity), the two major determinants of signal to noise ratio in the afferent response; 4) measures of optimal non-linear encoding were only moderately greater than optimal linear encoding, indicating that linear stimulus encoding is limited primarily by internal noise rather than by non-linearities; and 5) a leaky integrate and fire model reproduces these results and supports the suggestion that the combination of high discharge regularity and high discharge rates serves to extend the linear encoding range of afferents to higher frequencies. These results provide a framework for future assessments of afferent encoding of signals generated during natural head movements and for comparison with coding strategies used by other sensory systems. This article is part of a Special Issue entitled: Neural Coding. Copyright © 2011 Elsevier B.V. All rights reserved.

Physics and control of wall turbulence for drag reduction.

PubMed

Kim, John

2011-04-13

Turbulence physics responsible for high skin-friction drag in turbulent boundary layers is first reviewed. A self-sustaining process of near-wall turbulence structures is then discussed from the perspective of controlling this process for the purpose of skin-friction drag reduction. After recognizing that key parts of this self-sustaining process are linear, a linear systems approach to boundary-layer control is discussed. It is shown that singular-value decomposition analysis of the linear system allows us to examine different approaches to boundary-layer control without carrying out the expensive nonlinear simulations. Results from the linear analysis are consistent with those observed in full nonlinear simulations, thus demonstrating the validity of the linear analysis. Finally, fundamental performance limit expected of optimal control input is discussed.

Efficient Monte Carlo sampling of inverse problems using a neural network-based forward—applied to GPR crosshole traveltime inversion

NASA Astrophysics Data System (ADS)

Hansen, T. M.; Cordua, K. S.

2017-12-01

Probabilistically formulated inverse problems can be solved using Monte Carlo-based sampling methods. In principle, both advanced prior information, based on for example, complex geostatistical models and non-linear forward models can be considered using such methods. However, Monte Carlo methods may be associated with huge computational costs that, in practice, limit their application. This is not least due to the computational requirements related to solving the forward problem, where the physical forward response of some earth model has to be evaluated. Here, it is suggested to replace a numerical complex evaluation of the forward problem, with a trained neural network that can be evaluated very fast. This will introduce a modeling error that is quantified probabilistically such that it can be accounted for during inversion. This allows a very fast and efficient Monte Carlo sampling of the solution to an inverse problem. We demonstrate the methodology for first arrival traveltime inversion of crosshole ground penetrating radar data. An accurate forward model, based on 2-D full-waveform modeling followed by automatic traveltime picking, is replaced by a fast neural network. This provides a sampling algorithm three orders of magnitude faster than using the accurate and computationally expensive forward model, and also considerably faster and more accurate (i.e. with better resolution), than commonly used approximate forward models. The methodology has the potential to dramatically change the complexity of non-linear and non-Gaussian inverse problems that have to be solved using Monte Carlo sampling techniques.

Optics measurement and correction for the Relativistic Heavy Ion Collider

NASA Astrophysics Data System (ADS)

Shen, Xiaozhe

The quality of beam optics is of great importance for the performance of a high energy accelerator like the Relativistic Heavy Ion Collider (RHIC). The turn-by-turn (TBT) beam position monitor (BPM) data can be used to derive beam optics. However, the accuracy of the derived beam optics is often limited by the performance and imperfections of instruments as well as measurement methods and conditions. Therefore, a robust and model-independent data analysis method is highly desired to extract noise-free information from TBT BPM data. As a robust signal-processing technique, an independent component analysis (ICA) algorithm called second order blind identification (SOBI) has been proven to be particularly efficient in extracting physical beam signals from TBT BPM data even in the presence of instrument's noise and error. We applied the SOBI ICA algorithm to RHIC during the 2013 polarized proton operation to extract accurate linear optics from TBT BPM data of AC dipole driven coherent beam oscillation. From the same data, a first systematic estimation of RHIC BPM noise performance was also obtained by the SOBI ICA algorithm, and showed a good agreement with the RHIC BPM configurations. Based on the accurate linear optics measurement, a beta-beat response matrix correction method and a scheme of using horizontal closed orbit bumps at sextupoles for arc beta-beat correction were successfully applied to reach a record-low beam optics error at RHIC. This thesis presents principles of the SOBI ICA algorithm and theory as well as experimental results of optics measurement and correction at RHIC.

Model updating strategy for structures with localised nonlinearities using frequency response measurements

NASA Astrophysics Data System (ADS)

Wang, Xing; Hill, Thomas L.; Neild, Simon A.; Shaw, Alexander D.; Haddad Khodaparast, Hamed; Friswell, Michael I.

2018-02-01

This paper proposes a model updating strategy for localised nonlinear structures. It utilises an initial finite-element (FE) model of the structure and primary harmonic response data taken from low and high amplitude excitations. The underlying linear part of the FE model is first updated using low-amplitude test data with established techniques. Then, using this linear FE model, the nonlinear elements are localised, characterised, and quantified with primary harmonic response data measured under stepped-sine or swept-sine excitations. Finally, the resulting model is validated by comparing the analytical predictions with both the measured responses used in the updating and with additional test data. The proposed strategy is applied to a clamped beam with a nonlinear mechanism and good agreements between the analytical predictions and measured responses are achieved. Discussions on issues of damping estimation and dealing with data from amplitude-varying force input in the updating process are also provided.

On classical mechanical systems with non-linear constraints

NASA Astrophysics Data System (ADS)

Terra, Gláucio; Kobayashi, Marcelo H.

2004-03-01

In the present work, we analyze classical mechanical systems with non-linear constraints in the velocities. We prove that the d'Alembert-Chetaev trajectories of a constrained mechanical system satisfy both Gauss' principle of least constraint and Hölder's principle. In the case of a free mechanics, they also satisfy Hertz's principle of least curvature if the constraint manifold is a cone. We show that the Gibbs-Maggi-Appell (GMA) vector field (i.e. the second-order vector field which defines the d'Alembert-Chetaev trajectories) conserves energy for any potential energy if, and only if, the constraint is homogeneous (i.e. if the Liouville vector field is tangent to the constraint manifold). We introduce the Jacobi-Carathéodory metric tensor and prove Jacobi-Carathéodory's theorem assuming that the constraint manifold is a cone. Finally, we present a version of Liouville's theorem on the conservation of volume for the flow of the GMA vector field.

Modeling Success: Using Preenrollment Data to Identify Academically At-Risk Students

ERIC Educational Resources Information Center

Gansemer-Topf, Ann M.; Compton, Jonathan; Wohlgemuth, Darin; Forbes, Greg; Ralston, Ekaterina

2015-01-01

Improving student success and degree completion is one of the core principles of strategic enrollment management. To address this principle, institutional data were used to develop a statistical model to identify academically at-risk students. The model employs multiple linear regression techniques to predict students at risk of earning below a…

Effective Schools through Effective Management. The School Board's Responsibility. Revised Edition.

ERIC Educational Resources Information Center

Genck, Fredric H.; Klingenberg, Allen J.

The management principles set forth in this handbook encourage broad public and employee involvement. The first of three sections, "Management in Education," looks at the current state of the art, the potential benefits of sound management, and what school boards can do to encourage development of a true management process for their districts. The…

Undergraduate Medical Education and the Elective System: Experience with the Duke Curriculum, 1966-75.

ERIC Educational Resources Information Center

Gifford, James F., Jr., Ed.; And Others

In view of increased public demand since 1965 for medical curriculum re-evaluation, the Duke University School of Medicine offered the first new model of medical education responsive to social pressures for change. The new Duke curriculum included presentation by each basic science department of the core of principles and information considered…

Categories and Underlying Processes, or Representative Behavior Samples and S-R Analysis: Opposing Strategies.

ERIC Educational Resources Information Center

Staats, Arthur W.

Psychological researchers should deal with the concrete stimulus-response principles of learning on which behavior is based, and study behaviors that are representative of real life behaviors. The present research strategy has come from two faulty ideas: first, a concern with underlying, inferred mental processes, rather than with actual tasks or…

Parent Keys to Success in the Parent-School Partnership. Parent Leadership. PHP-c96

ERIC Educational Resources Information Center

PACER Center, 2004

2004-01-01

When individuals or groups join together to work toward a common goal, a partnership is formed. Successfully reaching the goal requires mutual cooperation and a sharing of responsibilities. While carried out in different ways, the principles used to satisfy personal and business partnerships are much the same. Parents are the child's first and…

Responsibility in Dental Praxis: An Activity Theoretical Perspective

ERIC Educational Resources Information Center

Ardenghi, Diego Machado; Roth, Wolff-Michael; Pozzer-Ardenghi, Lilian

2007-01-01

Purpose--The purpose of this paper is to investigate the transitions practitioners undergo as they move from dental school to their first job in a dental clinic and their learning in the workplace. The paper aims to investigate their use of ethical principles as they engage in practice, providing a theoretical explanation for the gap practitioners…

The Scottish Council for Research in Education. Forty-Fourth Annual Report, 1971-72.

ERIC Educational Resources Information Center

Scottish Council for Research in Education.

This booklet contains the annual report for 1971-72 of the Scottish Council for Research in Education. The first section lists the officers, members, principle officials, and staff responsible for special projects. The second section presents reports from the various committees of the council, stressing the reconstruction of the council's…

Foreign Language Learning Conceptualisations of Distance Learners in New Zealand: Goals, Challenges and Responses

ERIC Educational Resources Information Center

Walker, Ute; Haddon, Rosemary

2011-01-01

This article reports on a collaborative research project which involved first-year distance learners of Chinese, French, German, Japanese and Spanish at a New Zealand university. Drawing on the principles of Allwright's exploratory practice, the study aimed to gain an insight into the learners' experiences and conceptualisations in terms of their…

Fire Protection Specialist, Blocks I, II, & III, 17-2. Military Curriculum Materials for Vocational and Technical Education.

ERIC Educational Resources Information Center

Ohio State Univ., Columbus. National Center for Research in Vocational Education.

This military-developed text contains the first three blocks of a five-block course for use in training fire protection specialists. Covered in the individual volumes are the following topics: fire protection objectives and responsibilities (fire protection and occupational safety, extinguishing agents, principles and theory of combustion, natural…

Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

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

Xia, Congxin, E-mail: xiacongxin@htu.edu.cn; Xue, Bin; Wang, Tianxing

The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. The results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in the vdW heterostructures. Moreover, the p-type Schottky barrier (0.18 eV) to n-type Schottky barrier (0.31 eV) transition occurs when the interlayer distance increases from 2.8 to 4.5 Å, which indicates that the Schottky barrier can be tuned effectively by the interlayer distance in the vdW heterostructures.

Traction curves for the decohesion of covalent crystals

NASA Astrophysics Data System (ADS)

Enrique, Raúl A.; Van der Ven, Anton

2017-01-01

We study, by first principles, the energy versus separation curves for the cleavage of a family of covalent crystals with the diamond and zincblende structure. We find that there is universality in the curves for different materials which is chemistry independent but specific to the geometry of the particular cleavage plane. Since these curves do not strictly follow the universal binding energy relationship (UBER), we present a derivation of an extension to this relationship that includes non-linear force terms. This extended form of UBER allows for a flexible and practical mathematical description of decohesion curves that can be applied to the quantification of cohesive zone models.

Platinum atomic wire encapsulated in gold nanotubes: A first principle study

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

Nigam, Sandeep, E-mail: snigam@barc.gov.in; Majumder, Chiranjib; Sahoo, Suman K.

2014-04-24

The nanotubes of gold incorporated with platinum atomic wire have been investigated by means of firstprinciples density functional theory with plane wave pseudopotential approximation. The structure with zig-zag chain of Pt atoms in side gold is found to be 0.73 eV lower in energy in comparison to straight chain of platinum atoms. The Fermi level of the composite tube was consisting of d-orbitals of Pt atoms. Further interaction of oxygen with these tubes reveals that while tube with zig-zag Pt prefers dissociative adsorption of oxygen molecule, the gold tube with linear Pt wire favors molecular adsorption.

Gravitomagnetism: From Einstein's 1912 Paper to the Satellites LAGEOS and Gravity Probe B

NASA Astrophysics Data System (ADS)

Pfister, Herbert

The first concrete calculations of (linear) gravitomagnetic effects were performed by Einstein in 1912-1913. Einstein also directly and decisively contributed to the "famous" papers by Thirring (and Lense) from 1918. Generalizations to strong fields were performed not earlier than in 1966 by Brill and Cohen. Extensions to higher orders of the angular velocity ω by Pfister and Braun (1985-1989) led to a solution of the centrifugal force problem and to a quasiglobal principle of equivalence. The difficulties but also the recent successes to measure gravitomagnetic effects are reviewed, and cosmological and Machian aspects of gravitomagnetism are discussed.

Microscopic Lagrangian description of warm plasmas. IV - Macroscopic approximation

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1983-01-01

The averaged-Lagrangian method is applied to linear wave propagation and nonlinear three-wave interaction in a warm magnetoplasma, in the macroscopic approximation. The microscopic Lagrangian treated by Kim and Crawford (1977) and by Galloway and Crawford (1977) is first expanded to third order in perturbation. Velocity integration is then carried out, before applying Hamilton's principle to obtain a general description of wave propagation and coupling. The results are specialized to the case of interaction between two electron plasma waves and an Alfven wave. The method is shown to be more powerful than the alternative possibility of working from the beginning with a macroscopic Lagrangian density.

Cross Coating Weight Control by Electromagnetic Strip Stabilization at the Continuous Galvanizing Line of ArcelorMittal Florange

NASA Astrophysics Data System (ADS)

Guelton, Nicolas; Lopès, Catherine; Sordini, Henri

2016-08-01

In hot dip galvanizing lines, strip bending around the sink roll generates a flatness defect called crossbow. This defect affects the cross coating weight distribution by changing the knife-to-strip distance along the strip width and requires a significant increase in coating target to prevent any risk of undercoating. The already-existing coating weight control system succeeds in eliminating both average and skew coating errors but cannot do anything against crossbow coating errors. It has therefore been upgraded with a flatness correction function which takes advantage of the possibility of controlling the electromagnetic stabilizer. The basic principle is to split, for every gage scan, the coating weight cross profile of the top and bottom sides into two, respectively, linear and non-linear components. The linear component is used to correct the skew error by realigning the knives with the strip, while the non-linear component is used to distort the strip in the stabilizer in such a way that the strip is kept flat between the knives. Industrial evaluation is currently in progress but the first results have already shown that the strip can be significantly flattened between the knives and the production tolerances subsequently tightened without compromising quality.

Modeling the Blast Load Simulator Airblast Environment using First Principles Codes. Report 1, Blast Load Simulator Environment

DTIC Science & Technology

2016-11-01

ER D C/ G SL T R- 16 -3 1 Modeling the Blast Load Simulator Airblast Environment Using First Principles Codes Report 1, Blast Load...Simulator Airblast Environment using First Principles Codes Report 1, Blast Load Simulator Environment Gregory C. Bessette, James L. O’Daniel...evaluate several first principles codes (FPCs) for modeling airblast environments typical of those encountered in the BLS. The FPCs considered were

Surface Reactivity of Li2MnO3: First-Principles and Experimental Study.

PubMed

Quesne-Turin, Ambroise; Flahaut, Delphine; Croguennec, Laurence; Vallverdu, Germain; Allouche, Joachim; Charles-Blin, Youn; Chotard, Jean-Noël; Ménétrier, Michel; Baraille, Isabelle

2017-12-20

This article deals with the surface reactivity of (001)-oriented Li 2 MnO 3 crystals investigated from a multitechnique approach combining material synthesis, X-ray photoemission spectroscopy (XPS), scanning electron microscopy, Auger electron spectroscopy, and first-principles calculations. Li 2 MnO 3 is considered as a model compound suitable to go further in the understanding of the role of tetravalent manganese atoms in the surface reactivity of layered lithium oxides. The knowledge of the surface properties of such materials is essential to understand the mechanisms involved in parasitic phenomena responsible for early aging or poor storage performances of lithium-ion batteries. The surface reactivity was probed through the adsorption of SO 2 gas molecules on large Li 2 MnO 3 crystals to be able to focus the XPS beam on the top of the (001) surface. A chemical mapping and XPS characterization of the material before and after SO 2 adsorption show in particular that the adsorption is homogeneous at the micro- and nanoscale and involves Mn reduction, whereas first-principles calculations on a slab model of the surface allow us to conclude that the most energetically favorable species formed is a sulfate with charge transfer implying reduction of Mn.

A Quantum Field Approach for Advancing Optical Coherence Tomography Part I: First Order Correlations, Single Photon Interference, and Quantum Noise.

PubMed

Brezinski, M E

2018-01-01

Optical coherence tomography has become an important imaging technology in cardiology and ophthalmology, with other applications under investigations. Major advances in optical coherence tomography (OCT) imaging are likely to occur through a quantum field approach to the technology. In this paper, which is the first part in a series on the topic, the quantum basis of OCT first order correlations is expressed in terms of full field quantization. Specifically first order correlations are treated as the linear sum of single photon interferences along indistinguishable paths. Photons and the electromagnetic (EM) field are described in terms of quantum harmonic oscillators. While the author feels the study of quantum second order correlations will lead to greater paradigm shifts in the field, addressed in part II, advances from the study of quantum first order correlations are given. In particular, ranging errors are discussed (with remedies) from vacuum fluctuations through the detector port, photon counting errors, and position probability amplitude uncertainty. In addition, the principles of quantum field theory and first order correlations are needed for studying second order correlations in part II.

Linear response theory for annealing of radiation damage in semiconductor devices

NASA Technical Reports Server (NTRS)

Litovchenko, Vitaly

1988-01-01

A theoretical study of the radiation/annealing response of MOS ICs is described. Although many experiments have been performed in this field, no comprehensive theory dealing with radiation/annealing response has been proposed. Many attempts have been made to apply linear response theory, but no theoretical foundation has been presented. The linear response theory outlined here is capable of describing a broad area of radiation/annealing response phenomena in MOS ICs, in particular, both simultaneous irradiation and annealing, as well as short- and long-term annealing, including the case when annealing is nearing completion. For the first time, a simple procedure is devised to determine the response function from experimental radiation/annealing data. In addition, this procedure enables us to study the effect of variable temperature and dose rate, effects which are of interest in spaceflight. In the past, the shift in threshold potential due to radiation/annealing has usually been assumed to depend on one variable: the time lapse between an impulse dose and the time of observation. While such a suggestion of uniformity in time is certainly true for a broad range of radiation annealing phenomena, it may not hold for some ranges of the variables of interest (temperature, dose rate, etc.). A response function is projected which is dependent on two variables: the time of observation and the time of the impulse dose. This dependence on two variables allows us to extend the theory to the treatment of a variable dose rate. Finally, the linear theory is generalized to the case in which the response is nonlinear with impulse dose, but is proportional to some impulse function of dose. A method to determine both the impulse and response functions is presented.

Channeled polarimetric technique for the measurement of spectral dependence of linearly Stokes parameters

NASA Astrophysics Data System (ADS)

Quan, Naicheng; Zhang, Chunmin; Mu, Tingkui; Li, Qiwei

2018-05-01

The principle and experimental demonstration of a method based on channeled polarimetric technique (CPT) to measure spectrally resolved linearly Stokes parameters (SRLS) is presented. By replacing front retarder with an achromatic quarter wave-plate of CPT, the linearly SRLS can be measured simultaneously. It also retains the advantages of static and compact of CPT. Besides, comparing with CPT, it can reduce the RMS error by nearly a factor of 2-5 for the individual linear Stokes parameters.

Integrated InP frequency discriminator for Phase-modulated microwave photonic links.

PubMed

Fandiño, J S; Doménech, J D; Muñoz, P; Capmany, J

2013-02-11

We report the design, fabrication and characterization of an integrated frequency discriminator on InP technology for microwave photonic phase modulated links. The optical chip is, to the best of our knowledge, the first reported in an active platform and the first to include the optical detectors. The discriminator, designed as a linear filter in intensity, features preliminary SFDR values the range between 67 and 79 dB.Hz(2/3) for signal frequencies in the range of 5-9 GHz limited, in principle, by the high value of the optical losses arising from the use of several free space coupling devices in our experimental setup. As discussed, these losses can be readily reduced by the use of integrated spot-size converters improving the SFDR by 17.3 dB (84-96 dB.Hz(2/3)). Further increase up to a range of (104-116 dB.Hz(2/3)) is possible by reducing the system noise eliminating the EDFA employed in the setup and using a commercially available laser source providing higher output power and lower relative intensity noise. Other paths for improvement requiring a filter redesign to be linear in the optical field are also discussed.

Spontaneous helix formation in non-chiral bent-core liquid crystals with fast linear electro-optic effect

PubMed Central

Sreenilayam, Sithara P.; Panarin, Yuri P.; Vij, Jagdish K.; Panov, Vitaly P.; Lehmann, Anne; Poppe, Marco; Prehm, Marko; Tschierske, Carsten

2016-01-01

Liquid crystals (LCs) represent one of the foundations of modern communication and photonic technologies. Present display technologies are based mainly on nematic LCs, which suffer from limited response time for use in active colour sequential displays and limited image grey scale. Herein we report the first observation of a spontaneously formed helix in a polar tilted smectic LC phase (SmC phase) of achiral bent-core (BC) molecules with the axis of helix lying parallel to the layer normal and a pitch much shorter than the optical wavelength. This new phase shows fast (∼30 μs) grey-scale switching due to the deformation of the helix by the electric field. Even more importantly, defect-free alignment is easily achieved for the first time for a BC mesogen, thus providing potential use in large-scale devices with fast linear and thresholdless electro-optical response. PMID:27156514

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2).

PubMed

Schütz, Martin

2015-06-07

We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

Spontaneous helix formation in non-chiral bent-core liquid crystals with fast linear electro-optic effect

NASA Astrophysics Data System (ADS)

Sreenilayam, Sithara P.; Panarin, Yuri P.; Vij, Jagdish K.; Panov, Vitaly P.; Lehmann, Anne; Poppe, Marco; Prehm, Marko; Tschierske, Carsten

2016-05-01

Liquid crystals (LCs) represent one of the foundations of modern communication and photonic technologies. Present display technologies are based mainly on nematic LCs, which suffer from limited response time for use in active colour sequential displays and limited image grey scale. Herein we report the first observation of a spontaneously formed helix in a polar tilted smectic LC phase (SmC phase) of achiral bent-core (BC) molecules with the axis of helix lying parallel to the layer normal and a pitch much shorter than the optical wavelength. This new phase shows fast (~30 μs) grey-scale switching due to the deformation of the helix by the electric field. Even more importantly, defect-free alignment is easily achieved for the first time for a BC mesogen, thus providing potential use in large-scale devices with fast linear and thresholdless electro-optical response.

Models of subjective response to in-flight motion data

NASA Technical Reports Server (NTRS)

Rudrapatna, A. N.; Jacobson, I. D.

1973-01-01

Mathematical relationships between subjective comfort and environmental variables in an air transportation system are investigated. As a first step in model building, only the motion variables are incorporated and sensitivities are obtained using stepwise multiple regression analysis. The data for these models have been collected from commercial passenger flights. Two models are considered. In the first, subjective comfort is assumed to depend on rms values of the six-degrees-of-freedom accelerations. The second assumes a Rustenburg type human response function in obtaining frequency weighted rms accelerations, which are used in a linear model. The form of the human response function is examined and the results yield a human response weighting function for different degrees of freedom.

Responses of magnocellular neurons to osmotic stimulation involves coactivation of excitatory and inhibitory input: an experimental and theoretical analysis.

PubMed

Leng, G; Brown, C H; Bull, P M; Brown, D; Scullion, S; Currie, J; Blackburn-Munro, R E; Feng, J; Onaka, T; Verbalis, J G; Russell, J A; Ludwig, M

2001-09-01

How does a neuron, challenged by an increase in synaptic input, display a response that is independent of the initial level of activity? Here we show that both oxytocin and vasopressin cells in the supraoptic nucleus of normal rats respond to intravenous infusions of hypertonic saline with gradual, linear increases in discharge rate. In hyponatremic rats, oxytocin and vasopressin cells also responded linearly to intravenous infusions of hypertonic saline but with much lower slopes. The linearity of response was surprising, given both the expected nonlinearity of neuronal behavior and the nonlinearity of the oxytocin secretory response to such infusions. We show that a simple computational model can reproduce these responses well, but only if it is assumed that hypertonic infusions coactivate excitatory and inhibitory synaptic inputs. This hypothesis was tested first by applying the GABA(A) antagonist bicuculline to the dendritic zone of the supraoptic nucleus by microdialysis. During local blockade of GABA inputs, the response of oxytocin cells to hypertonic infusion was greatly enhanced. We then went on to directly measure GABA release in the supraoptic nucleus during hypertonic infusion, confirming the predicted rise. Together, the results suggest that hypertonic infusions lead to coactivation of excitatory and inhibitory inputs and that this coactivation may confer appropriate characteristics on the output behavior of oxytocin cells. The nonlinearity of oxytocin secretion that accompanies the linear increase in oxytocin cell firing rate reflects frequency-facilitation of stimulus-secretion coupling at the neurohypophysis.

Applying the Principles of Specific Objectivity and of Generalizability to the Measurement of Change.

ERIC Educational Resources Information Center

Fischer, Gerhard H.

1987-01-01

A natural parameterization and formalization of the problem of measuring change in dichotomous data is developed. Mathematically-exact definitions of specific objectivity are presented, and the basic structures of the linear logistic test model and the linear logistic model with relaxed assumptions are clarified. (SLD)

Winning in Time: Enabling Naturalistic Decision Making in Command and Control

DTIC Science & Technology

2000-11-01

non-linear with non-linearity defined as a condition master chess player , the NBA basketball player , the in which a system disobeys principles of great...are made up of basic others identified in the successive sectors, are feedback structures which have known behavioral points of leverage for policy

Dynamics of Permanent-Magnet Biased Active Magnetic Bearings

NASA Technical Reports Server (NTRS)

Fukata, Satoru; Yutani, Kazuyuki

1996-01-01

Active magnetic radial bearings are constructed with a combination of permanent magnets to provide bias forces and electromagnets to generate control forces for the reduction of cost and the operating energy consumption. Ring-shaped permanent magnets with axial magnetization are attached to a shaft and share their magnet stators with the electromagnets. The magnet cores are made of solid iron for simplicity. A simplified magnetic circuit of the combined magnet system is analyzed with linear circuit theory by approximating the characteristics of permanent magnets with a linear relation. A linearized dynamical model of the control force is presented with the first-order approximation of the effects of eddy currents. Frequency responses of the rotor motion to disturbance inputs and the motion for impulsive forces are tested in the non-rotating state. The frequency responses are compared with numerical results. The decay of rotor speed due to magnetic braking is examined. The experimental results and the presented linearized model are similar to those of the all-electromagnetic design.

Application of First Principles Ni-Cd and Ni-H2 Battery Models to Spacecraft Operations

NASA Technical Reports Server (NTRS)

Timmerman, Paul; Bugga, Ratnakumar; DiStefano, Salvador

1997-01-01

The conclusions of the application of first principles model to spacecraft operations are: the first principles of Bi-phasic electrode presented model provides an explanation for many behaviors on voltage fading on LEO cycling.

The Development of a Dual-Warhead Impact System for Dynamic Linearity Measurement of a High-g Micro-Electro-Mechanical-Systems (MEMS) Accelerometer

PubMed Central

Shi, Yunbo; Yang, Zhicai; Ma, Zongmin; Cao, Huiliang; Kou, Zhiwei; Zhi, Dan; Chen, Yanxiang; Feng, Hengzhen; Liu, Jun

2016-01-01

Despite its extreme significance, dynamic linearity measurement for high-g accelerometers has not been discussed experimentally in previous research. In this study, we developed a novel method using a dual-warhead Hopkinson bar to measure the dynamic linearity of a high-g acceleration sensor with a laser interference impact experiment. First, we theoretically determined that dynamic linearity is a performance indicator that can be used to assess the quality merits of high-g accelerometers and is the basis of the frequency response. We also found that the dynamic linearity of the dual-warhead Hopkinson bar without an accelerometer is 2.5% experimentally. Further, we verify that dynamic linearity of the accelerometer is 3.88% after calibrating the Hopkinson bar with the accelerometer. The results confirm the reliability and feasibility of measuring dynamic linearity for high-g accelerometers using this method. PMID:27338383

Effects of Phytoecdysteroids (PEDS) Extracted from Cyanotis arachnoidea on Rumen Fermentation, Enzyme Activity and Microbial Efficiency in a Continuous-Culture System.

PubMed

Li, Deyong; Zhang, Yawei; Cui, Zhenliang; He, Liwen; Chen, Wanbao; Meng, Qingxiang; Ren, Liping

2016-01-01

The objective of this study was to evaluate the effects of supplementation of phytoecdysteroids (PEDS) extracted from Cyanotis arachnoidea on rumen fermentation, enzymes activity and microbial efficiency in a dual flow continuous-culture system. A single-factor experimental design was used with twelve fermenters in 4 groups with 3 replicates each. Fermenters were incubated for a total of 7 days that included first 4 days for adaptation and last 3 days for sampling. PEDS was added at levels of zero (as control), 5, 10, and 15 mg/g of the substrate (DM). The results showed that increasing supplementation levels of PEDS resulted in incremental digestibility of dry matter (DMD) (quadratic, P = 0.001) and organic matter (OMD) (quadratic, P = 0.031), but unchanged digestibility of neutral detergent fiber (NDFD), crude protein (CPD) and acid detergent acid (ADFD). As supplementation levels of PEDS increased, there were decreased response in the concentration of ammonia nitrogen (NH3-N) (linear, P = 0.015) and increased response in molar proportions of butyrate (linear, P = 0.004), but unchanged response in total volatile fatty acid (TVFA) and the molar proportion of acetate and propionate, respectively. Increasing PEDS supplementation levels decreased the ratio of acetate to propionate (linear, P = 0.038), suggesting an alteration of rumen fermentation pattern occurring due to PEDS supplementation in the diet. Supplementation of PEDS significantly increased activities of glutamate dehydrogenase (quadratic, P = 0.001), alanine dehydrogenase (quadratic, P = 0.004), glutamate synthase (linear, P = 0.038), glutamine synthetase (quadratic, P = 0.011), respectively. There were no discernible differences in the activity of carboxymethyl cellulose (CMCase), xylanase and protease regardless of the treatments. The daily production of microbial nitrogen (linear, P = 0.002) and microbial efficiency (MOEEF) (linear, P = 0.001) increased linearly as supplementation levels of PEDS increased. The decreased response of fluid NH3-N and the increased response of MN indicated that PEDS positively increased the synthesis of microbial proteins.

Approximate number word knowledge before the cardinal principle.

PubMed

Gunderson, Elizabeth A; Spaepen, Elizabet; Levine, Susan C

2015-02-01

Approximate number word knowledge-understanding the relation between the count words and the approximate magnitudes of sets-is a critical piece of knowledge that predicts later math achievement. However, researchers disagree about when children first show evidence of approximate number word knowledge-before, or only after, they have learned the cardinal principle. In two studies, children who had not yet learned the cardinal principle (subset-knowers) produced sets in response to number words (verbal comprehension task) and produced number words in response to set sizes (verbal production task). As evidence of approximate number word knowledge, we examined whether children's numerical responses increased with increasing numerosity of the stimulus. In Study 1, subset-knowers (ages 3.0-4.2 years) showed approximate number word knowledge above their knower-level on both tasks, but this effect did not extend to numbers above 4. In Study 2, we collected data from a broader age range of subset-knowers (ages 3.1-5.6 years). In this sample, children showed approximate number word knowledge on the verbal production task even when only examining set sizes above 4. Across studies, children's age predicted approximate number word knowledge (above 4) on the verbal production task when controlling for their knower-level, study (1 or 2), and parents' education, none of which predicted approximation ability. Thus, children can develop approximate knowledge of number words up to 10 before learning the cardinal principle. Furthermore, approximate number word knowledge increases with age and might not be closely related to the development of exact number word knowledge. Copyright © 2014 Elsevier Inc. All rights reserved.

Investigation of ODE integrators using interactive graphics. [Ordinary Differential Equations

NASA Technical Reports Server (NTRS)

Brown, R. L.

1978-01-01

Two FORTRAN programs using an interactive graphic terminal to generate accuracy and stability plots for given multistep ordinary differential equation (ODE) integrators are described. The first treats the fixed stepsize linear case with complex variable solutions, and generates plots to show accuracy and error response to step driving function of a numerical solution, as well as the linear stability region. The second generates an analog to the stability region for classes of non-linear ODE's as well as accuracy plots. Both systems can compute method coefficients from a simple specification of the method. Example plots are given.

Nonlinear decoding of a complex movie from the mammalian retina

PubMed Central

Deny, Stéphane; Martius, Georg

2018-01-01

Retina is a paradigmatic system for studying sensory encoding: the transformation of light into spiking activity of ganglion cells. The inverse problem, where stimulus is reconstructed from spikes, has received less attention, especially for complex stimuli that should be reconstructed “pixel-by-pixel”. We recorded around a hundred neurons from a dense patch in a rat retina and decoded movies of multiple small randomly-moving discs. We constructed nonlinear (kernelized and neural network) decoders that improved significantly over linear results. An important contribution to this was the ability of nonlinear decoders to reliably separate between neural responses driven by locally fluctuating light signals, and responses at locally constant light driven by spontaneous-like activity. This improvement crucially depended on the precise, non-Poisson temporal structure of individual spike trains, which originated in the spike-history dependence of neural responses. We propose a general principle by which downstream circuitry could discriminate between spontaneous and stimulus-driven activity based solely on higher-order statistical structure in the incoming spike trains. PMID:29746463

A Mixed Multi-Field Finite Element Formulation for Thermopiezoelectric Composite Shells

NASA Technical Reports Server (NTRS)

Lee, Ho-Jun; Saravanos, Dimitris A.

1999-01-01

Analytical formulations are presented which account for the coupled mechanical, electrical, and thermal response of piezoelectric composite shell structures. A new mixed multi-field laminate theory is developed which combines "single layer" assumptions for the displacements along with layerwise fields for the electric potential and temperature. This laminate theory is formulated using curvilinear coordinates and is based on the principles of linear thermopiezoelectricity. The mechanics have the inherent capability to explicitly model both the active and sensory responses of piezoelectric composite shells in thermal environment. Finite element equations are derived and implemented for an eight-noded shell element. Numerical studies are conducted to investigate both the sensory and active responses of piezoelectric composite shell structures subjected to thermal loads. Results for a cantilevered plate with an attached piezoelectric layer are com- pared with corresponding results from a commercial finite element code and a previously developed program. Additional studies are conducted on a cylindrical shell with an attached piezoelectric layer to demonstrate capabilities to achieve thermal shape control on curved piezoelectric structures.

Development of a linearized unsteady Euler analysis for turbomachinery blade rows

NASA Technical Reports Server (NTRS)

Verdon, Joseph M.; Montgomery, Matthew D.; Kousen, Kenneth A.

1995-01-01

A linearized unsteady aerodynamic analysis for axial-flow turbomachinery blading is described in this report. The linearization is based on the Euler equations of fluid motion and is motivated by the need for an efficient aerodynamic analysis that can be used in predicting the aeroelastic and aeroacoustic responses of blade rows. The field equations and surface conditions required for inviscid, nonlinear and linearized, unsteady aerodynamic analyses of three-dimensional flow through a single, blade row operating within a cylindrical duct, are derived. An existing numerical algorithm for determining time-accurate solutions of the nonlinear unsteady flow problem is described, and a numerical model, based upon this nonlinear flow solver, is formulated for the first-harmonic linear unsteady problem. The linearized aerodynamic and numerical models have been implemented into a first-harmonic unsteady flow code, called LINFLUX. At present this code applies only to two-dimensional flows, but an extension to three-dimensions is planned as future work. The three-dimensional aerodynamic and numerical formulations are described in this report. Numerical results for two-dimensional unsteady cascade flows, excited by prescribed blade motions and prescribed aerodynamic disturbances at inlet and exit, are also provided to illustrate the present capabilities of the LINFLUX analysis.

First Stage of a Highly Reliable Reusable Launch System

NASA Technical Reports Server (NTRS)

Kloesel, Kurt J.; Pickrel, Jonathan B.; Sayles, Emily L.; Wright, Michael; Marriott, Darin; Holland, Leo; Kuznetsov, Stephen

2009-01-01

Electromagnetic launch assist has the potential to provide a highly reliable reusable first stage to a space access system infrastructure at a lower overall cost. This paper explores the benefits of a smaller system that adds the advantages of a high specific impulse air-breathing stage and supersonic launch speeds. The method of virtual specific impulse is introduced as a tool to emphasize the gains afforded by launch assist. Analysis shows launch assist can provide a 278-s virtual specific impulse for a first-stage solid rocket. Additional trajectory analysis demonstrates that a system composed of a launch-assisted first-stage ramjet plus a bipropellant second stage can provide a 48-percent gross lift-off weight reduction versus an all-rocket system. The combination of high-speed linear induction motors and ramjets is identified, as the enabling technologies and benchtop prototypes are investigated. The high-speed response of a standard 60 Hz linear induction motor was tested with a pulse width modulated variable frequency drive to 150 Hz using a 10-lb load, achieving 150 mph. A 300-Hz stator-compensated linear induction motor was constructed and static-tested to 1900 lbf average. A matching ramjet design was developed for use on the 300-Hz linear induction motor.

Performance of Al2O3:C optically stimulated luminescence dosimeters for clinical radiation therapy applications.

PubMed

Hu, B; Wang, Y; Zealey, W

2009-12-01

A commercial Optical Stimulated Luminescence (OSL) dosimetry system developed by Landauer was tested to analyse the possibility of using OSL dosimetry for external beam radiotherapy planning checks. Experiments were performed to determine signal sensitivity, dose response range, beam type/energy dependency, reproducibility and linearity. Optical annealing processes to test OSL material reusability were also studied. In each case the measurements were converted into absorbed dose. The experimental results show that OSL dosimetry provides a wide dose response range, good linearity and reproducibility for the doses up to 800cGy. The OSL output is linear with dose up to 600cGy range showing a maximum deviation from linearity of 2.0% for the doses above 600cGy. The standard deviation in response of 20 dosimeters was 3.0%. After optical annealing using incandescent light, the readout intensity decreased by approximately 98% in the first 30 minutes. The readout intensity, I, decreased after repeated optical annealing as a power law, given by I infinity t (-1.3). This study concludes that OSL dosimetry can provide an alternative dosimetry technique for use in in-vivo dosimetry if rigorous measurement protocols are established.

Nonlinear Extraction of Independent Components of Natural Images Using Radial Gaussianization

PubMed Central

Lyu, Siwei; Simoncelli, Eero P.

2011-01-01

We consider the problem of efficiently encoding a signal by transforming it to a new representation whose components are statistically independent. A widely studied linear solution, known as independent component analysis (ICA), exists for the case when the signal is generated as a linear transformation of independent nongaussian sources. Here, we examine a complementary case, in which the source is nongaussian and elliptically symmetric. In this case, no invertible linear transform suffices to decompose the signal into independent components, but we show that a simple nonlinear transformation, which we call radial gaussianization (RG), is able to remove all dependencies. We then examine this methodology in the context of natural image statistics. We first show that distributions of spatially proximal bandpass filter responses are better described as elliptical than as linearly transformed independent sources. Consistent with this, we demonstrate that the reduction in dependency achieved by applying RG to either nearby pairs or blocks of bandpass filter responses is significantly greater than that achieved by ICA. Finally, we show that the RG transformation may be closely approximated by divisive normalization, which has been used to model the nonlinear response properties of visual neurons. PMID:19191599

Retrocausal Effects as a Consequence of Quantum Mechanics Refined to Accommodate the Principle of Sufficient Reason

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

Stapp, Henry P.

2011-05-10

The principle of sufficient reason asserts that anything that happens does so for a reason: no definite state of affairs can come into being unless there is a sufficient reason why that particular thing should happen. This principle is usually attributed to Leibniz, although the first recorded Western philosopher to use it was Anaximander of Miletus. The demand that nature be rational, in the sense that it be compatible with the principle of sufficient reason, conflicts with a basic feature of contemporary orthodox physical theory, namely the notion that nature's response to the probing action of an observer is determinedmore » by pure chance, and hence on the basis of absolutely no reason at all. This appeal to pure chance can be deemed to have no rational fundamental place in reason-based Western science. It is argued here, on the basis of the other basic principles of quantum physics, that in a world that conforms to the principle of sufficient reason, the usual quantum statistical rules will naturally emerge at the pragmatic level, in cases where the reason behind nature's choice of response is unknown, but that the usual statistics can become biased in an empirically manifest way when the reason for the choice is empirically identifiable. It is shown here that if the statistical laws of quantum mechanics were to be biased in this way then the basically forward-in-time unfolding of empirical reality described by orthodox quantum mechanics would generate the appearances of backward-time-effects of the kind that have been reported in the scientific literature.« less

Induction of chromosomal aberrations at fluences of less than one HZE particle per cell nucleus.

PubMed

Hada, Megumi; Chappell, Lori J; Wang, Minli; George, Kerry A; Cucinotta, Francis A

2014-10-01

The assumption of a linear dose response used to describe the biological effects of high-LET radiation is fundamental in radiation protection methodologies. We investigated the dose response for chromosomal aberrations for exposures corresponding to less than one particle traversal per cell nucleus by high-energy charged (HZE) nuclei. Human fibroblast and lymphocyte cells were irradiated with several low doses of <0.1 Gy, and several higher doses of up to 1 Gy with oxygen (77 keV/μm), silicon (99 keV/μm) or Fe (175 keV/μm), Fe (195 keV/μm) or Fe (240 keV/μm) particles. Chromosomal aberrations at first mitosis were scored using fluorescence in situ hybridization (FISH) with chromosome specific paints for chromosomes 1, 2 and 4 and DAPI staining of background chromosomes. Nonlinear regression models were used to evaluate possible linear and nonlinear dose-response models based on these data. Dose responses for simple exchanges for human fibroblasts irradiated under confluent culture conditions were best fit by nonlinear models motivated by a nontargeted effect (NTE). The best fits for dose response data for human lymphocytes irradiated in blood tubes were a linear response model for all particles. Our results suggest that simple exchanges in normal human fibroblasts have an important NTE contribution at low-particle fluence. The current and prior experimental studies provide important evidence against the linear dose response assumption used in radiation protection for HZE particles and other high-LET radiation at the relevant range of low doses.

Real-world use of the risk-need-responsivity model and the level of service/case management inventory with community-supervised offenders.

PubMed

Dyck, Heather L; Campbell, Mary Ann; Wershler, Julie L

2018-06-01

The risk-need-responsivity model (RNR; Bonta & Andrews, 2017) has become a leading approach for effective offender case management, but field tests of this model are still required. The present study first assessed the predictive validity of the RNR-informed Level of Service/Case Management Inventory (LS/CMI; Andrews, Bonta, & Wormith, 2004) with a sample of Atlantic Canadian male and female community-supervised provincial offenders (N = 136). Next, the case management plans prepared from these LS/CMI results were analyzed for adherence to the principles of risk, need, and responsivity. As expected, the LS/CMI was a strong predictor of general recidivism for both males (area under the curve = .75, 95% confidence interval [.66, .85]), and especially females (area under the curve = .94, 95% confidence interval [.84, 1.00]), over an average 3.42-year follow-up period. The LS/CMI was predictive of time to recidivism, with lower risk cases taking longer to reoffend than higher risk cases. Despite the robust predictive validity of the LS/CMI, case management plans developed by probation officers generally reflected poor adherence to the RNR principles. These findings highlight the need for better training on how to transfer risk appraisal information from valid risk tools to case plans to better meet the best-practice principles of risk, need, and responsivity for criminal behavior risk reduction. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Response to elevated CO2 in the temperate C3 grass Festuca arundinaceae across a wide range of soils

PubMed Central

Nord, Eric A.; Jaramillo, Raúl E.; Lynch, Jonathan P.

2015-01-01

Soils vary widely in mineral nutrient availability and physical characteristics, but the influence of this variability on plant responses to elevated CO2 remains poorly understood. As a first approximation of the effect of global soil variability on plant growth response to CO2, we evaluated the effect of CO2 on tall fescue (Festuca arundinacea) grown in soils representing 10 of the 12 global soil orders plus a high-fertility control. Plants were grown in small pots in continuously stirred reactor tanks in a greenhouse. Elevated CO2 (800 ppm) increased plant biomass in the high-fertility control and in two of the more fertile soils. Elevated CO2 had variable effects on foliar mineral concentration—nitrogen was not altered by elevated CO2, and phosphorus and potassium were only affected by CO2 in a small number of soils. While leaf photosynthesis was stimulated by elevated CO2 in six soils, canopy photosynthesis was not stimulated. Four principle components were identified; the first was associated with foliar minerals and soil clay, and the second with soil acidity and foliar manganese concentration. The third principle component was associated with gas exchange, and the fourth with plant biomass and soil minerals. Soils in which tall fescue did not respond to elevated CO2 account for 83% of global land area. These results show that variation in soil physical and chemical properties have important implications for plant responses to global change, and highlight the need to consider soil variability in models of vegetation response to global change. PMID:25774160