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

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.

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.

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.

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

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.

Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions

NASA Astrophysics Data System (ADS)

Picozzi, S.; Profeta, G.; Continenza, A.; Massidda, S.; Freeman, A. J.

2002-04-01

First-principles full-potential linearized augmented plane wave calculations are performed to clarify the role of the interface geometry on piezoelectric fields and potential lineups in [0001] wurtzite and [111]-zincblende GaN/Al junctions. The electric field (polarity and magnitude) is found to be strongly affected by atomic relaxations in the interface region. A procedure is used to evaluate the Schottky-barrier height in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behavior of the GaN/Al contact, in agreement with experimental values for the barrier. We disentangle chemical and structural effects on the relevant properties (such as the potential discontinuity and the electric field) by studying unrelaxed ideal nitride/metal systems. Using simple electronegativity arguments, we outline the leading mechanisms that define the values of the electric field and Schottky barrier in these ideal systems. Finally, the transitivity rule is proved to be well satisfied.

Nonlinear ideal magnetohydrodynamics instabilities

NASA Astrophysics Data System (ADS)

Pfirsch, D.; Sudan, R. N.

1993-07-01

Explosive phenomena such as internal disruptions in toroidal discharges and solar flares are difficult to explain in terms of linear instabilities. A plasma approaching a linear stability limit can, however, become nonlinearly and explosively unstable, with noninfinitesimal perturbations even before the marginal state is reached. For such investigations, a nonlinear extension of the usual MHD (magnetohydrodynamic) energy principle is helpful. (This was obtained by Merkel and Schlüter, Sitzungsberichted. Bayer. Akad. Wiss., Munich, 1976, No. 7, for Cartesian coordinate systems.) A coordinate system independent Eulerian formulation for the Lagrangian allowing for equilibria with flow and with built-in conservation laws for mass, magnetic flux, and entropy is developed in this paper which is similar to Newcomb's Lagrangian method of 1962 [Nucl. Fusion, Suppl., Pt. II, 452 (1962)]. For static equilibria nonlinear stability is completely determined by the potential energy. For a potential energy which contains second- and nth order or some more general contributions only, it is shown in full generality that linearly unstable and marginally stable systems are explosively unstable even for infinitesimal perturbations; linearly absolutely stable systems require finite initial perturbations. For equilibria with Abelian symmetries symmetry breaking initial perturbations are needed, which should be observed in numerical simulations. Nonlinear stability is proved for two simple examples, m=0 perturbations of a Bennet Z-pinch and z-independent perturbations of a θ pinch. The algebra for treating these cases reduces considerably if symmetries are taken into account from the outset, as suggested by M. N. Rosenbluth (private communication, 1992).

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.

Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3

NASA Astrophysics Data System (ADS)

Hamid, A. S.

2009-12-01

We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.

Theoretical band structure of the superconducting antiperovskite oxide Sr3-xSnO

NASA Astrophysics Data System (ADS)

Ikeda, Atsutoshi; Fukumoto, Toshiyuki; Oudah, Mohamed; Hausmann, Jan Niklas; Yonezawa, Shingo; Kobayashi, Shingo; Sato, Masatoshi; Tassel, Cédric; Takeiri, Fumitaka; Takatsu, Hiroshi; Kageyama, Hiroshi; Maeno, Yoshiteru

2018-05-01

In order to investigate the position of the strontium deficiency in superconductive Sr3-xSnO, we synthesized and measured X-ray-diffraction patterns of Sr3-xSnO (x ∼ 0.5). Because no clear peaks originating from superstructures were observed, strontium deficiency is most likely to be randomly distributed. We also performed first-principles band-structure calculations on Sr3-xSnO (x = 0, 0.5) using two methods: full-potential linearized-augmented plane-wave plus local orbitals method and the Korringa-Kohn-Rostoker Green function method combined with the coherent potential approximation. We revealed that the Fermi energy of Sr3-xSnO in case of x ∼ 0.5 is about 0.8 eV below the original Fermi energy of the stoichiometric Sr3SnO, where the mixing of the valence p and conduction d orbitals are considered to be small.

Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.

2016-08-01

Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

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.

First-principles study of electronic structure and Fermi surface in semimetallic YAs

DOE PAGES

Swatek, Przemys?aw Wojciech

2018-03-23

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less

First-principles study of electronic structure and Fermi surface in semimetallic YAs

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

Swatek, Przemys?aw Wojciech

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less

Airborne ultrasound applied to anthropometry--physical and technical principles.

PubMed

Lindström, K; Mauritzson, L; Benoni, G; Willner, S

1983-01-01

Airborne ultrasound has been utilized for remote measurement of distance, direction, size, form, volume and velocity. General anthropometrical measurements are performed with a newly constructed real-time linear array scanner. To make full use of the method, we expect a rapid development of high-frequency ultrasound transducers for use in air.

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.

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.

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 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.

Nonlinear ideal magnetohydrodynamics instabilities

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

Pfirsch, D.; Sudan, R.N.

1993-07-01

Explosive phenomena such as internal disruptions in toroidal discharges and solar flares are difficult to explain in terms of linear instabilities. A plasma approaching a linear stability limit can, however, become nonlinearly and explosively unstable, with noninfinitesimal perturbations even before the marginal state is reached. For such investigations, a nonlinear extension of the usual MHD (magnetohydrodynamic) energy principle is helpful. (This was obtained by Merkel and Schlueter, Sitzungsberichted. Bayer. Akad. Wiss., Munich, 1976, No. 7, for Cartesian coordinate systems.) A coordinate system independent Eulerian formulation for the Lagrangian allowing for equilibria with flow and with built-in conservation laws for mass,more » magnetic flux, and entropy is developed in this paper which is similar to Newcomb's Lagrangian method of 1962 [Nucl. Fusion, Suppl., Pt. II, 452 (1962)]. For static equilibria nonlinear stability is completely determined by the potential energy. For a potential energy which contains second- and [ital n]th order or some more general contributions only, it is shown in full generality that linearly unstable and marginally stable systems are explosively unstable even for infinitesimal perturbations; linearly absolutely stable systems require finite initial perturbations. For equilibria with Abelian symmetries symmetry breaking initial perturbations are needed, which should be observed in numerical simulations. Nonlinear stability is proved for two simple examples, [ital m]=0 perturbations of a Bennet Z-pinch and [ital z]-independent perturbations of a [theta] pinch. The algebra for treating these cases reduces considerably if symmetries are taken into account from the outset, as suggested by M. N. Rosenbluth (private communication, 1992).« less

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.

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.

Aerodynamic Analysis of the Truss-Braced Wing Aircraft Using Vortex-Lattice Superposition Approach

NASA Technical Reports Server (NTRS)

Ting, Eric Bi-Wen; Reynolds, Kevin Wayne; Nguyen, Nhan T.; Totah, Joseph J.

2014-01-01

The SUGAR Truss-BracedWing (TBW) aircraft concept is a Boeing-developed N+3 aircraft configuration funded by NASA ARMD FixedWing Project. This future generation transport aircraft concept is designed to be aerodynamically efficient by employing a high aspect ratio wing design. The aspect ratio of the TBW is on the order of 14 which is significantly greater than those of current generation transport aircraft. This paper presents a recent aerodynamic analysis of the TBW aircraft using a conceptual vortex-lattice aerodynamic tool VORLAX and an aerodynamic superposition approach. Based on the underlying linear potential flow theory, the principle of aerodynamic superposition is leveraged to deal with the complex aerodynamic configuration of the TBW. By decomposing the full configuration of the TBW into individual aerodynamic lifting components, the total aerodynamic characteristics of the full configuration can be estimated from the contributions of the individual components. The aerodynamic superposition approach shows excellent agreement with CFD results computed by FUN3D, USM3D, and STAR-CCM+.

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

PubMed Central

Noid, W. G.; Liu, Pu; Wang, Yanting; Chu, Jhih-Wei; Ayton, Gary S.; Izvekov, Sergei; Andersen, Hans C.; Voth, Gregory A.

2008-01-01

The multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005);J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same system. The companion paper proved that, if no restrictions regarding the form of the CG interaction potential are introduced and if the equilibrium distribution of the atomistic model has been adequately sampled, then the MS-CG variational principle determines the exact many-body potential of mean force (PMF) governing the equilibrium distribution of CG sites generated by the atomistic model. In practice, though, CG force fields are not completely flexible, but only include particular types of interactions between CG sites, e.g., nonbonded forces between pairs of sites. If the CG force field depends linearly on the force field parameters, then the vector valued functions that relate the CG forces to these parameters determine a set of basis vectors that span a vector subspace of CG force fields. The companion paper introduced a distance metric for the vector space of CG force fields and proved that the MS-CG variational principle determines the CG force force field that is within that vector subspace and that is closest to the force field determined by the many-body PMF. The present paper applies the MS-CG variational principle for parametrizing molecular CG force fields and derives a linear least squares problem for the parameter set determining the optimal approximation to this many-body PMF. Linear systems of equations for these CG force field parameters are derived and analyzed in terms of equilibrium structural correlation functions. Numerical calculations for a one-site CG model of methanol and a molecular CG model of the EMIM+∕NO3− ionic liquid are provided to illustrate the method. PMID:18601325

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.

Wave propagation problem for a micropolar elastic waveguide

NASA Astrophysics Data System (ADS)

Kovalev, V. A.; Murashkin, E. V.; Radayev, Y. N.

2018-04-01

A propagation problem for coupled harmonic waves of translational displacements and microrotations along the axis of a long cylindrical waveguide is discussed at present study. Microrotations modeling is carried out within the linear micropolar elasticity frameworks. The mathematical model of the linear (or even nonlinear) micropolar elasticity is also expanded to a field theory model by variational least action integral and the least action principle. The governing coupled vector differential equations of the linear micropolar elasticity are given. The translational displacements and microrotations in the harmonic coupled wave are decomposed into potential and vortex parts. Calibrating equations providing simplification of the equations for the wave potentials are proposed. The coupled differential equations are then reduced to uncoupled ones and finally to the Helmholtz wave equations. The wave equations solutions for the translational and microrotational waves potentials are obtained for a high-frequency range.

Are electrostatic potentials between regions of different chemical composition measurable? The Gibbs-Guggenheim Principle reconsidered, extended and its consequences revisited.

PubMed

Pethica, Brian A

2007-12-21

As indicated by Gibbs and made explicit by Guggenheim, the electrical potential difference between two regions of different chemical composition cannot be measured. The Gibbs-Guggenheim Principle restricts the use of classical electrostatics in electrochemical theories as thermodynamically unsound with some few approximate exceptions, notably for dilute electrolyte solutions and concomitant low potentials where the linear limit for the exponential of the relevant Boltzmann distribution applies. The Principle invalidates the widespread use of forms of the Poisson-Boltzmann equation which do not include the non-electrostatic components of the chemical potentials of the ions. From a thermodynamic analysis of the parallel plate electrical condenser, employing only measurable electrical quantities and taking into account the chemical potentials of the components of the dielectric and their adsorption at the surfaces of the condenser plates, an experimental procedure to provide exceptions to the Principle has been proposed. This procedure is now reconsidered and rejected. No other related experimental procedures circumvent the Principle. Widely-used theoretical descriptions of electrolyte solutions, charged surfaces and colloid dispersions which neglect the Principle are briefly discussed. MD methods avoid the limitations of the Poisson-Bolzmann equation. Theoretical models which include the non-electrostatic components of the inter-ion and ion-surface interactions in solutions and colloid systems assume the additivity of dispersion and electrostatic forces. An experimental procedure to test this assumption is identified from the thermodynamics of condensers at microscopic plate separations. The available experimental data from Kelvin probe studies are preliminary, but tend against additivity. A corollary to the Gibbs-Guggenheim Principle is enunciated, and the Principle is restated that for any charged species, neither the difference in electrostatic potential nor the sum of the differences in the non-electrostatic components of the thermodynamic potential difference between regions of different chemical compositions can be measured.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Electric-field-induced modification in Dzyaloshinskii-Moriya interaction of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Ono, Teruo; Weinert, Michael

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Dzyaloshinskii-Moriya interaction (DMI) for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. With inclusion of the spin-orbit coupling (SOC) by the second variational method for commensurate spin-spiral structures, the DMI constants were estimated from an asymmetric contribution in the total energy with respect to the spin-spiral wavevector. The results predicted that the DMI is modified by the E-field, but the change is found to be small compared to that in the exchange interaction (a symmetric contribution in the total energy) by a factor of ten.

Electric-field-induced modification in Curie temperature of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Oba, Mikito; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

2015-03-01

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Curie temperature for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. An applied E-field modifies the magnon (spin-spiral formation) energies by a few meV, which leads to a modification of the exchange pair interaction parameters within the classical Heisenberg model. With inclusion of the spin-orbit coupling (SOC), the magnetocrystalline anisotropy and the Dzyaloshinskii-Morita interaction are obtained by the second variation SOC method. An E-field-induced modification of the Curie temperature is demonstrated by Monte Carlo simulations, in which a change in the exchange interaction is found to play a key role.

Effect of alloying on screw dislocation structure in Mo: atomistic modelling approach with ab-initio parametrization

NASA Astrophysics Data System (ADS)

Gornostyrev, Yu. N.

2005-03-01

The plastic deformation in bcc metals is realized by the motion of screw dislocations with a complex star-like non-planar core. In this case, the direct investigation of the solute effect by first principles electronic structure calculations is a challenging problem for which we follow a combined approach that includes atomistic dislocation modelling with ab-initio parametrization of interatomic interactions. The screw dislocation core structure in Mo alloys is described within the model of atomic row displacements along a dislocation line with the interatomic row potential estimated from total energy full-potential linear muffin-tin orbital (FLMTO) calculations with the generalized gradient approximation (GGA) for the exchange-correlation potential. We demonstrate (1) that the solute effect on the dislocation structure is different for ``hard'' and ``easy'' cores and (2) that the softener addition in a ``hard'' core gives rise to a structural transformation into a configuration with a lower energy through an intermediate state. The softener solute is shown to disturb locally the three-fold symmetry of the dislocation core and the dislocation structure tends to the split planar core.

Phase space analysis in anisotropic optical systems

NASA Technical Reports Server (NTRS)

Rivera, Ana Leonor; Chumakov, Sergey M.; Wolf, Kurt Bernardo

1995-01-01

From the minimal action principle follows the Hamilton equations of evolution for geometric optical rays in anisotropic media. As in classical mechanics of velocity-dependent potentials, the velocity and the canonical momentum are not parallel, but differ by an anisotropy vector potential, similar to that of linear electromagnetism. Descartes' well known diagram for refraction is generalized and a factorization theorem holds for interfaces between two anisotropic media.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

First principles study on structural, electronic and optical properties of Ga1-xBxP ternary alloys (x = 0, 0.25, 0.5, 0.75 and 1)

NASA Astrophysics Data System (ADS)

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

2018-07-01

The structural, electronic and optical properties of GaP, BP binary compounds and their ternary alloys Ga1-xBxP (x = 0.25, 0.5 and 0.75) have been studied by full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in WIEN2k package. Local density approximation (LDA) and generalized gradient approximation (GGA) as proposed by Perdew-Burke-Ernzerhof (PBE), Wu-Cohen (WC) and PBE for solid (PBESol) were used for treatment of exchange-correlation effect in calculations. Additionally, the Tran-Blaha modified Becke-Johnson (mBJ) potential was also employed for electronic and optical calculations due to that it gives very accurate band gap of solids. As B concentration increases, the lattice constant reduces and the energy band gap firstly decreases for small composition x and then it shows increasing trend until pure BP. Our results show that the indirect-direct band gap transition can be reached from x = 0.33. The linear optical properties, such as reflectivity, absorption coefficient, refractive index and optical conductivity of binary compounds and ternary alloys were derived from their calculated complex dielectric function in wide energy range up to 30 eV, and the alloying effect on these properties was also analyzed in detail.

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.

Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

PubMed

Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco

2013-12-10

The development of a "first principles" water potential with flexible monomers (MB-pol) for molecular simulations of water systems from gas to condensed phases is described. MB-pol is built upon the many-body expansion of the intermolecular interactions, and the specific focus of this study is on the two-body term (V2B) representing the full-dimensional intermolecular part of the water dimer potential energy surface. V2B is constructed by fitting 40,000 dimer energies calculated at the CCSD(T)/CBS level of theory and imposing the correct asymptotic behavior at long-range as predicted from "first principles". The comparison of the calculated vibration-rotation tunneling (VRT) spectrum and second virial coefficient with the corresponding experimental results demonstrates the accuracy of the MB-pol dimer potential energy surface.

Output Containment Control of Linear Heterogeneous Multi-Agent Systems Using Internal Model Principle.

PubMed

Zuo, Shan; Song, Yongduan; Lewis, Frank L; Davoudi, Ali

2017-01-04

This paper studies the output containment control of linear heterogeneous multi-agent systems, where the system dynamics and even the state dimensions can generally be different. Since the states can have different dimensions, standard results from state containment control do not apply. Therefore, the control objective is to guarantee the convergence of the output of each follower to the dynamic convex hull spanned by the outputs of leaders. This can be achieved by making certain output containment errors go to zero asymptotically. Based on this formulation, two different control protocols, namely, full-state feedback and static output-feedback, are designed based on internal model principles. Sufficient local conditions for the existence of the proposed control protocols are developed in terms of stabilizing the local followers' dynamics and satisfying a certain H∞ criterion. Unified design procedures to solve the proposed two control protocols are presented by formulation and solution of certain local state-feedback and static output-feedback problems, respectively. Numerical simulations are given to validate the proposed control protocols.

Finding structure in the dark: Coupled dark energy, weak lensing, and the mildly nonlinear regime

NASA Astrophysics Data System (ADS)

Miranda, Vinicius; González, Mariana Carrillo; Krause, Elisabeth; Trodden, Mark

2018-03-01

We reexamine interactions between the dark sectors of cosmology, with a focus on robust constraints that can be obtained using only mildly nonlinear scales. While it is well known that couplings between dark matter and dark energy can be constrained to the percent level when including the full range of scales probed by future optical surveys, calibrating matter power spectrum emulators to all possible choices of potentials and couplings requires many computationally expensive n-body simulations. Here we show that lensing and clustering of galaxies in combination with the cosmic microwave background (CMB) are capable of probing the dark sector coupling to the few percent level for a given class of models, using only linear and quasilinear Fourier modes. These scales can, in principle, be described by semianalytical techniques such as the effective field theory of large-scale structure.

Ab initio study on structural stability of uranium carbide

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-06-01

First principles calculations have been performed using plane wave pseudopotential and full potential linearized augmented plane wave (FP-LAPW) methods to analyze structural, elastic and dynamic stability of UC under hydrostatic compression. Our calculations within pseudopotential method suggest that the rocksalt (B1) structure will transform to body centered orthorhombic (bco) structure at ˜21.5 GPa. The FP-LAPW calculations put this transition at 23 GPa. The transition pressures determined from our calculations though agree reasonably with the experimental value of 27 GPa, the high pressure bco structure suggested by theory differs slightly from the experimentally reported pseudo bco phase. The elastic stability analysis of B1 phase suggests that the B1 to bco transition is driven by the failure of C44 modulus. This finding is further substantiated by the lattice dynamic calculations which demonstrate that the B1 phase becomes dynamically unstable around the transition pressure and the instability is of long wavelength nature.

Le Chatelier Principle for Out-of-Equilibrium and Boundary-Driven Systems: Application to Dynamical Phase Transitions.

PubMed

Shpielberg, O; Akkermans, E

2016-06-17

A stability analysis is presented for boundary-driven and out-of-equilibrium systems in the framework of the hydrodynamic macroscopic fluctuation theory. A Hamiltonian description is proposed which allows us to thermodynamically interpret the additivity principle. A necessary and sufficient condition for the validity of the additivity principle is obtained as an extension of the Le Chatelier principle. These stability conditions result from a diagonal quadratic form obtained using the cumulant generating function. This approach allows us to provide a proof for the stability of the weakly asymmetric exclusion process and to reduce the search for stability to the solution of two coupled linear ordinary differential equations instead of nonlinear partial differential equations. Additional potential applications of these results are discussed in the realm of classical and quantum systems.

Le Chatelier Principle for Out-of-Equilibrium and Boundary-Driven Systems: Application to Dynamical Phase Transitions

NASA Astrophysics Data System (ADS)

Shpielberg, O.; Akkermans, E.

2016-06-01

A stability analysis is presented for boundary-driven and out-of-equilibrium systems in the framework of the hydrodynamic macroscopic fluctuation theory. A Hamiltonian description is proposed which allows us to thermodynamically interpret the additivity principle. A necessary and sufficient condition for the validity of the additivity principle is obtained as an extension of the Le Chatelier principle. These stability conditions result from a diagonal quadratic form obtained using the cumulant generating function. This approach allows us to provide a proof for the stability of the weakly asymmetric exclusion process and to reduce the search for stability to the solution of two coupled linear ordinary differential equations instead of nonlinear partial differential equations. Additional potential applications of these results are discussed in the realm of classical and quantum systems.

Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

NASA Astrophysics Data System (ADS)

Bhamu, K. C.; Khenata, R.; Khan, Saleem Ayaz; Singh, Mangej; Priolkar, K. R.

2016-01-01

The electronic and optical properties of 2H-CuAlO2, including energy bands, density of states (DOS), optical dielectric behaviour, refractive index, absorption coefficient and optical conductivity, have been investigated within the framework of a full-potential linearized augmented plane wave scheme using different potentials. The direct and indirect band gaps for CuAlO2, computed using the Becke-Johnson potential, are estimated at 3.53 eV and 2.48 eV, respectively, which are in better agreement with the experimentally reported band gaps than those previously computed. The origin of energy bands is elucidated in terms of DOS, while the behaviour of the imaginary part of the dielectric constant is explained in terms of electronic transitions from valence bands to conduction bands. The computed value of the refractive index is 2.25 (1.94) for light perpendicular (parallel) to the c axis, in concordance with the available values. The overall shape of the spectral distribution for absorption coefficient and optical conductivity is also in accord with the reported data. The investigated thermoelectric properties indicate that CuAlO2 is a p-type semiconductor showing high effectiveness at low temperatures.

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

NASA Astrophysics Data System (ADS)

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

2013-09-01

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

Electron-phonon coupling and superconductivity in MgB2 under hydrostatic pressure.

NASA Astrophysics Data System (ADS)

Quijano, Ramiro; Aguayo, Aaron

2005-03-01

We have studied the dynamics and coupling of the E2g phonon mode with the σ-band in MgB2 under pressure using the Frozen Phonon Approximation. The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the anharmonicity and phonon frequency of the E2g mode, the electron-phonon coupling constant, and Tc as a function of hydrostatic pressure in the range 0-40 GPa. We find that the phonon frequency increases monotonically with pressure, but the the anharmonicity, the electron-phonon coupling and Tc decreases with pressure. We have obtained a very good agreement between the calculated Tc(P) and the experimental data available in the literature, in particular with the experimental data corresponding to monocystalline samples. This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

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.

Nonlinear vs. linear biasing in Trp-cage folding simulations

NASA Astrophysics Data System (ADS)

Spiwok, Vojtěch; Oborský, Pavel; Pazúriková, Jana; Křenek, Aleš; Králová, Blanka

2015-03-01

Biased simulations have great potential for the study of slow processes, including protein folding. Atomic motions in molecules are nonlinear, which suggests that simulations with enhanced sampling of collective motions traced by nonlinear dimensionality reduction methods may perform better than linear ones. In this study, we compare an unbiased folding simulation of the Trp-cage miniprotein with metadynamics simulations using both linear (principle component analysis) and nonlinear (Isomap) low dimensional embeddings as collective variables. Folding of the mini-protein was successfully simulated in 200 ns simulation with linear biasing and non-linear motion biasing. The folded state was correctly predicted as the free energy minimum in both simulations. We found that the advantage of linear motion biasing is that it can sample a larger conformational space, whereas the advantage of nonlinear motion biasing lies in slightly better resolution of the resulting free energy surface. In terms of sampling efficiency, both methods are comparable.

Nonlinear vs. linear biasing in Trp-cage folding simulations.

PubMed

Spiwok, Vojtěch; Oborský, Pavel; Pazúriková, Jana; Křenek, Aleš; Králová, Blanka

2015-03-21

Biased simulations have great potential for the study of slow processes, including protein folding. Atomic motions in molecules are nonlinear, which suggests that simulations with enhanced sampling of collective motions traced by nonlinear dimensionality reduction methods may perform better than linear ones. In this study, we compare an unbiased folding simulation of the Trp-cage miniprotein with metadynamics simulations using both linear (principle component analysis) and nonlinear (Isomap) low dimensional embeddings as collective variables. Folding of the mini-protein was successfully simulated in 200 ns simulation with linear biasing and non-linear motion biasing. The folded state was correctly predicted as the free energy minimum in both simulations. We found that the advantage of linear motion biasing is that it can sample a larger conformational space, whereas the advantage of nonlinear motion biasing lies in slightly better resolution of the resulting free energy surface. In terms of sampling efficiency, both methods are comparable.

Quasi-linear regime of gravitational instability: Implication to density-velocity relation

NASA Technical Reports Server (NTRS)

Shandarin, Sergei F.

1993-01-01

The well known linear relation between density and peculiar velocity distributions is a powerful tool for studying the large-scale structure in the Universe. Potentially it can test the gravitational instability theory and measure Omega. At present it is used in both ways: the velocity is reconstructed, provided the density is given, and vice versa. Reconstructing the density from the velocity field usually makes use of the Zel'dovich approximation. However, the standard linear approximation in Eulerian space is used when the velocity is reconstructed from the density distribution. I show that the linearized Zel'dovich approximation, in other words the linear approximation in the Lagrangian space, is more accurate for reconstructing velocity. In principle, a simple iteration technique can recover both the density and velocity distributions in Lagrangian space, but its practical application may need an additional study.

Revealing a quantum feature of dimensionless uncertainty in linear and quadratic potentials by changing potential intervals

NASA Astrophysics Data System (ADS)

Kheiri, R.

2016-09-01

As an undergraduate exercise, in an article (2012 Am. J. Phys. 80 780-14), quantum and classical uncertainties for dimensionless variables of position and momentum were evaluated in three potentials: infinite well, bouncing ball, and harmonic oscillator. While original quantum uncertainty products depend on {{\\hslash }} and the number of states (n), a dimensionless approach makes the comparison between quantum uncertainty and classical dispersion possible by excluding {{\\hslash }}. But the question is whether the uncertainty still remains dependent on quantum number n. In the above-mentioned article, there lies this contrast; on the one hand, the dimensionless quantum uncertainty of the potential box approaches classical dispersion only in the limit of large quantum numbers (n\\to ∞ )—consistent with the correspondence principle. On the other hand, similar evaluations for bouncing ball and harmonic oscillator potentials are equal to their classical counterparts independent of n. This equality may hide the quantum feature of low energy levels. In the current study, we change the potential intervals in order to make them symmetric for the linear potential and non-symmetric for the quadratic potential. As a result, it is shown in this paper that the dimensionless quantum uncertainty of these potentials in the new potential intervals is expressed in terms of quantum number n. In other words, the uncertainty requires the correspondence principle in order to approach the classical limit. Therefore, it can be concluded that the dimensionless analysis, as a useful pedagogical method, does not take away the quantum feature of the n-dependence of quantum uncertainty in general. Moreover, our numerical calculations include the higher powers of the position for the potentials.

Linear scaling relationships and volcano plots in homogeneous catalysis - revisiting the Suzuki reaction.

PubMed

Busch, Michael; Wodrich, Matthew D; Corminboeuf, Clémence

2015-12-01

Linear free energy scaling relationships and volcano plots are common tools used to identify potential heterogeneous catalysts for myriad applications. Despite the striking simplicity and predictive power of volcano plots, they remain unknown in homogeneous catalysis. Here, we construct volcano plots to analyze a prototypical reaction from homogeneous catalysis, the Suzuki cross-coupling of olefins. Volcano plots succeed both in discriminating amongst different catalysts and reproducing experimentally known trends, which serves as validation of the model for this proof-of-principle example. These findings indicate that the combination of linear scaling relationships and volcano plots could serve as a valuable methodology for identifying homogeneous catalysts possessing a desired activity through a priori computational screening.

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.

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

NASA Astrophysics Data System (ADS)

Mahmood, Asif; Ramay, Shahid M.; Rafique, Hafiz Muhammad; Al-Zaghayer, Yousef; Khan, Salah Ud-Din

2014-05-01

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO3 (M = V, Nb and Ta) have been carried out using full potential linearized augmented plane wave plus local orbitals method (FP - LAPW + lo) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO3 and AgTaO3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta. On the other hand, AgVO3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO3 and AgTaO3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO3 and AgTaO3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO3 shows significant increase over AgTaO3 with temperature.

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.

Linear grammar as a possible stepping-stone in the evolution of language.

PubMed

Jackendoff, Ray; Wittenberg, Eva

2017-02-01

We suggest that one way to approach the evolution of language is through reverse engineering: asking what components of the language faculty could have been useful in the absence of the full complement of components. We explore the possibilities offered by linear grammar, a form of language that lacks syntax and morphology altogether, and that structures its utterances through a direct mapping between semantics and phonology. A language with a linear grammar would have no syntactic categories or syntactic phrases, and therefore no syntactic recursion. It would also have no functional categories such as tense, agreement, and case inflection, and no derivational morphology. Such a language would still be capable of conveying certain semantic relations through word order-for instance by stipulating that agents should precede patients. However, many other semantic relations would have to be based on pragmatics and discourse context. We find evidence of linear grammar in a wide range of linguistic phenomena: pidgins, stages of late second language acquisition, home signs, village sign languages, language comprehension (even in fully syntactic languages), aphasia, and specific language impairment. We also find a full-blown language, Riau Indonesian, whose grammar is arguably close to a pure linear grammar. In addition, when subjects are asked to convey information through nonlinguistic gesture, their gestures make use of semantically based principles of linear ordering. Finally, some pockets of English grammar, notably compounds, can be characterized in terms of linear grammar. We conclude that linear grammar is a plausible evolutionary precursor of modern fully syntactic grammar, one that is still active in the human mind.

Ab initio molecular simulations with numeric atom-centered orbitals

NASA Astrophysics Data System (ADS)

Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias

2009-11-01

We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree-Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

Electronegativity and redox reactions.

PubMed

Miranda-Quintana, Ramón Alain; Martínez González, Marco; Ayers, Paul W

2016-08-10

Using the maximum hardness principle, we show that the oxidation potential of a molecule increases as its electronegativity increases and also increases as its electronegativity in its oxidized state increases. This insight can be used to construct a linear free energy relation for the oxidation potential, which we train on a set of 31 organic redox couples and test on a set of 10 different redox reactions. Better results are obtained when the electronegativity of the oxidized/reduced reagents are adjusted to account for the reagents' interaction with their chemical environment.

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)

Calorimetry at the International Linear Collider

NASA Astrophysics Data System (ADS)

Repond, José

2007-03-01

The physics potential of the International Linear Collider depends critically on the jet energy resolution of its detector. Detector concepts are being developed which optimize the jet energy resolution, with the aim of achieving σjet=30%/√{Ejet}. Under the assumption that Particle Flow Algorithms (PFAs), which combine tracking and calorimeter information to reconstruct the energy of hadronic jets, can provide this unprecedented jet energy resolution, calorimeters with very fine granularity are being developed. After a brief introduction outlining the principles of PFAs, the current status of various calorimeter prototype construction projects and their plans for the next few years will be reviewed.

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.

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.

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.

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.

PubMed

Roy, Tapta Kanchan; Sharma, Rahul; Gerber, R Benny

2016-01-21

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.

Nonlinear vs. linear biasing in Trp-cage folding simulations

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

Spiwok, Vojtěch, E-mail: spiwokv@vscht.cz; Oborský, Pavel; Králová, Blanka

2015-03-21

Biased simulations have great potential for the study of slow processes, including protein folding. Atomic motions in molecules are nonlinear, which suggests that simulations with enhanced sampling of collective motions traced by nonlinear dimensionality reduction methods may perform better than linear ones. In this study, we compare an unbiased folding simulation of the Trp-cage miniprotein with metadynamics simulations using both linear (principle component analysis) and nonlinear (Isomap) low dimensional embeddings as collective variables. Folding of the mini-protein was successfully simulated in 200 ns simulation with linear biasing and non-linear motion biasing. The folded state was correctly predicted as the free energymore » minimum in both simulations. We found that the advantage of linear motion biasing is that it can sample a larger conformational space, whereas the advantage of nonlinear motion biasing lies in slightly better resolution of the resulting free energy surface. In terms of sampling efficiency, both methods are comparable.« less

Controlling the wave propagation through the medium designed by linear coordinate transformation

NASA Astrophysics Data System (ADS)

Wu, Yicheng; He, Chengdong; Wang, Yuzhuo; Liu, Xuan; Zhou, Jing

2015-01-01

Based on the principle of transformation optics, we propose to control the wave propagating direction through the homogenous anisotropic medium designed by linear coordinate transformation. The material parameters of the medium are derived from the linear coordinate transformation applied. Keeping the space area unchanged during the linear transformation, the polarization-dependent wave control through a non-magnetic homogeneous medium can be realized. Beam benders, polarization splitter, and object illusion devices are designed, which have application prospects in micro-optics and nano-optics. The simulation results demonstrate the feasibilities and the flexibilities of the method and the properties of these devices. Design details and full-wave simulation results are provided. The work in this paper comprehensively applies the fundamental theories of electromagnetism and mathematics. The method of obtaining a new solution of the Maxwell equations in a medium from a vacuum plane wave solution and a linear coordinate transformation is introduced. These have a pedagogical value and are methodologically and motivationally appropriate for physics students and teachers at the undergraduate and graduate levels.

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

NASA Astrophysics Data System (ADS)

Ghosh, Anima; Thangavel, R.

2017-11-01

In present work, the electronic structure and optical properties of the FeX2 (X = S, Se, Te) compounds have been evaluated by the density functional theory based on the scalar-relativistic full potential linear augmented plane wave method via Wien2K. From the total energy calculations, it has been found that all the compounds have direct band nature, which determined by iron 3 d states at valance band edge and anion p dominated at conduction band at Γ-point and the fundamental band gap between the valence band and conduction band are estimated 1.40, 1.02 and 0.88 eV respectively with scissor correction for FeS2, FeSe2 and FeTe2 which are close to the experimental values. The optical properties such as dielectric tensor components and the absorption coefficient of these materials are determined in order to investigate their usefulness in photovoltaic applications.

Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)

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

Azam, Sikander; Khan, Saleem Ayaz; Goumri-Said, Souraya, E-mail: Souraya.Goumri-Said@chemistry.gatech.edu

Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method andmore » the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.« less

Finding Coefficients of the Full Array of Motion-Independent N-Body Potentials of Metric Gravity from Gravity's Exterior and Interior Effacement Algebra

NASA Astrophysics Data System (ADS)

Nordtvedt, Kenneth

2018-01-01

In the author's previous publications, a recursive linear algebraic method was introduced for obtaining (without gravitational radiation) the full potential expansions for the gravitational metric field components and the Lagrangian for a general N-body system. Two apparent properties of gravity— Exterior Effacement and Interior Effacement—were defined and fully enforced to obtain the recursive algebra, especially for the motion-independent potential expansions of the general N-body situation. The linear algebraic equations of this method determine the potential coefficients at any order n of the expansions in terms of the lower-order coefficients. Then, enforcing Exterior and Interior Effacement on a selecedt few potential series of the full motion-independent potential expansions, the complete exterior metric field for a single, spherically-symmetric mass source was obtained, producing the Schwarzschild metric field of general relativity. In this fourth paper of this series, the complete spatial metric's motion-independent potentials for N bodies are obtained using enforcement of Interior Effacement and knowledge of the Schwarzschild potentials. From the full spatial metric, the complete set of temporal metric potentials and Lagrangian potentials in the motion-independent case can then be found by transfer equations among the coefficients κ( n, α) → λ( n, ɛ) → ξ( n, α) with κ( n, α), λ( n, ɛ), ξ( n, α) being the numerical coefficients in the spatial metric, the Lagrangian, and the temporal metric potential expansions, respectively.

Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

NASA Astrophysics Data System (ADS)

Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

2016-05-01

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

The GS (genetic selection) Principle.

PubMed

Abel, David L

2009-01-01

The GS (Genetic Selection) Principle states that biological selection must occur at the nucleotide-sequencing molecular-genetic level of 3'5' phosphodiester bond formation. After-the-fact differential survival and reproduction of already-living phenotypic organisms (ordinary natural selection) does not explain polynucleotide prescription and coding. All life depends upon literal genetic algorithms. Even epigenetic and "genomic" factors such as regulation by DNA methylation, histone proteins and microRNAs are ultimately instructed by prior linear digital programming. Biological control requires selection of particular configurable switch-settings to achieve potential function. This occurs largely at the level of nucleotide selection, prior to the realization of any integrated biofunction. Each selection of a nucleotide corresponds to the setting of two formal binary logic gates. The setting of these switches only later determines folding and binding function through minimum-free-energy sinks. These sinks are determined by the primary structure of both the protein itself and the independently prescribed sequencing of chaperones. The GS Principle distinguishes selection of existing function (natural selection) from selection for potential function (formal selection at decision nodes, logic gates and configurable switch-settings).

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

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.

Passive quantum error correction of linear optics networks through error averaging

NASA Astrophysics Data System (ADS)

Marshman, Ryan J.; Lund, Austin P.; Rohde, Peter P.; Ralph, Timothy C.

2018-02-01

We propose and investigate a method of error detection and noise correction for bosonic linear networks using a method of unitary averaging. The proposed error averaging does not rely on ancillary photons or control and feedforward correction circuits, remaining entirely passive in its operation. We construct a general mathematical framework for this technique and then give a series of proof of principle examples including numerical analysis. Two methods for the construction of averaging are then compared to determine the most effective manner of implementation and probe the related error thresholds. Finally we discuss some of the potential uses of this scheme.

A full potential inverse method based on a density linearization scheme for wing design

NASA Technical Reports Server (NTRS)

Shankar, V.

1982-01-01

A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.

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.

Design and experimental validation of Unilateral Linear Halbach magnet arrays for single-sided magnetic resonance.

PubMed

Bashyam, Ashvin; Li, Matthew; Cima, Michael J

2018-07-01

Single-sided NMR has the potential for broad utility and has found applications in healthcare, materials analysis, food quality assurance, and the oil and gas industry. These sensors require a remote, strong, uniform magnetic field to perform high sensitivity measurements. We demonstrate a new permanent magnet geometry, the Unilateral Linear Halbach, that combines design principles from "sweet-spot" and linear Halbach magnets to achieve this goal through more efficient use of magnetic flux. We perform sensitivity analysis using numerical simulations to produce a framework for Unilateral Linear Halbach design and assess tradeoffs between design parameters. Additionally, the use of hundreds of small, discrete magnets within the assembly allows for a tunable design, improved robustness to variability in magnetization strength, and increased safety during construction. Experimental validation using a prototype magnet shows close agreement with the simulated magnetic field. The Unilateral Linear Halbach magnet increases the sensitivity, portability, and versatility of single-sided NMR. Copyright © 2018 Elsevier Inc. All rights reserved.

Design and experimental validation of Unilateral Linear Halbach magnet arrays for single-sided magnetic resonance

NASA Astrophysics Data System (ADS)

Bashyam, Ashvin; Li, Matthew; Cima, Michael J.

2018-07-01

Single-sided NMR has the potential for broad utility and has found applications in healthcare, materials analysis, food quality assurance, and the oil and gas industry. These sensors require a remote, strong, uniform magnetic field to perform high sensitivity measurements. We demonstrate a new permanent magnet geometry, the Unilateral Linear Halbach, that combines design principles from "sweet-spot" and linear Halbach magnets to achieve this goal through more efficient use of magnetic flux. We perform sensitivity analysis using numerical simulations to produce a framework for Unilateral Linear Halbach design and assess tradeoffs between design parameters. Additionally, the use of hundreds of small, discrete magnets within the assembly allows for a tunable design, improved robustness to variability in magnetization strength, and increased safety during construction. Experimental validation using a prototype magnet shows close agreement with the simulated magnetic field. The Unilateral Linear Halbach magnet increases the sensitivity, portability, and versatility of single-sided NMR.

Saturation wind power potential and its implications for wind energy.

PubMed

Jacobson, Mark Z; Archer, Cristina L

2012-09-25

Wind turbines convert kinetic to electrical energy, which returns to the atmosphere as heat to regenerate some potential and kinetic energy. As the number of wind turbines increases over large geographic regions, power extraction first increases linearly, but then converges to a saturation potential not identified previously from physical principles or turbine properties. These saturation potentials are >250 terawatts (TW) at 100 m globally, approximately 80 TW at 100 m over land plus coastal ocean outside Antarctica, and approximately 380 TW at 10 km in the jet streams. Thus, there is no fundamental barrier to obtaining half (approximately 5.75 TW) or several times the world's all-purpose power from wind in a 2030 clean-energy economy.

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

[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.

Antenna theory: Analysis and design

NASA Astrophysics Data System (ADS)

Balanis, C. A.

The book's main objective is to introduce the fundamental principles of antenna theory and to apply them to the analysis, design, and measurements of antennas. In a description of antennas, the radiation mechanism is discussed along with the current distribution on a thin wire. Fundamental parameters of antennas are examined, taking into account the radiation pattern, radiation power density, radiation intensity, directivity, numerical techniques, gain, antenna efficiency, half-power beamwidth, beam efficiency, bandwidth, polarization, input impedance, and antenna temperature. Attention is given to radiation integrals and auxiliary potential functions, linear wire antennas, loop antennas, linear and circular arrays, self- and mutual impedances of linear elements and arrays, broadband dipoles and matching techniques, traveling wave and broadband antennas, frequency independent antennas and antenna miniaturization, the geometrical theory of diffraction, horns, reflectors and lens antennas, antenna synthesis and continuous sources, and antenna measurements.

Bayesian integration and non-linear feedback control in a full-body motor task.

PubMed

Stevenson, Ian H; Fernandes, Hugo L; Vilares, Iris; Wei, Kunlin; Körding, Konrad P

2009-12-01

A large number of experiments have asked to what degree human reaching movements can be understood as being close to optimal in a statistical sense. However, little is known about whether these principles are relevant for other classes of movements. Here we analyzed movement in a task that is similar to surfing or snowboarding. Human subjects stand on a force plate that measures their center of pressure. This center of pressure affects the acceleration of a cursor that is displayed in a noisy fashion (as a cloud of dots) on a projection screen while the subject is incentivized to keep the cursor close to a fixed position. We find that salient aspects of observed behavior are well-described by optimal control models where a Bayesian estimation model (Kalman filter) is combined with an optimal controller (either a Linear-Quadratic-Regulator or Bang-bang controller). We find evidence that subjects integrate information over time taking into account uncertainty. However, behavior in this continuous steering task appears to be a highly non-linear function of the visual feedback. While the nervous system appears to implement Bayes-like mechanisms for a full-body, dynamic task, it may additionally take into account the specific costs and constraints of the task.

First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties

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

Soederlind, P.; Moriarty, J.A.; Wills, J.M.

1996-06-01

{ital Ab} {ital initio} electronic-structure calculations, based on density-functional theory and a full-potential linear-muffin-tin-orbital method, have been used to predict crystal-structure phase stabilities, elastic constants, and Brillouin-zone-boundary phonons for iron under compression. Total energies for five crystal structures, bcc, fcc, bct, hcp, and dhcp, have been calculated over a wide volume range. In agreement with experiment and previous theoretical calculations, a magnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at high pressure, with a predicted bcc {r_arrow} hcp phase transition at about 10 GPa. Also in agreement with very recent diamond-anvil-cellmore » experiments, a metastable dhcp phase is found at high pressure, which remains magnetic and consequently accessible at high temperature up to about 50 GPa. In addition, the bcc structure becomes mechanically unstable at pressures above 2 Mbar (200 GPa) and a metastable, but still magnetic, bct phase ({ital c}/{ital a} {approx_equal} 0.875) develops. For high-pressure nonmagnetic iron, fcc and hcp elastic constants and fcc phonon frequencies have been calculated to above 4 Mbar. These quantities rise smoothly with pressure, but an increasing tendency towards elastic anisotropy as a function of compression is observed, and this has important implications for the solid inner-core of the earth. The fcc elastic-constant and phonon data have also been used in combination with generalized pseudopotential theory to develop many-body interatomic potentials, from which high-temperature thermodynamic properties and melting can be obtained. In this paper, these potentials have been used to calculate full fcc and hcp phonon spectra and corresponding Debye temperatures as a function of compression. {copyright} {ital 1996 The American Physical Society.}« less

First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Corsetti, Fabiano; Wong, Dillon; Crommie, Michael; Lischner, Johannes

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates. AM and FC acknowledge support of the EPSRC under Grant EP/J015059/1, and JL under Grant EP/N005244/1.

A theoretical study of the omega-phase transformation in metals

NASA Astrophysics Data System (ADS)

Sanati, Mahdi

I have studied the formation of o-phase from electronic and mesoscopic (domain wall) points of view. To study the formation of domain walls, I have extended the Landau model of Cook for the o-phase transition by including a spatial gradient (Ginzburg) term of the scalar order parameter. In general, the Landau free energy is an asymmetric double-well potential. From the variational derivative of the total free energy I obtained a static equilibrium condition. By solving this equation for different physical parameters and boundary conditions, I obtained different quasi-one-dimensional soliton-like solutions. These solutions correspond to three different types of domain walls between the o-phase and the beta-matrix. These results are used to model the formation of the o-phase in bcc Ti. Canonical band model and first principles calculations confirmed the instability of the bcc-phase of group III and IV transition metals with respect to the o-phase transformation. I showed that the d-electron density is the controlling parameter for this type of the transformation. Also the possibility of formation of the o-phase for rare earth metals is discussed. First-principles full-potential linear muffin-tin orbital method (FPLMTO) calculations are performed for o-type displacement of the atoms to study the formation of the o-phase in TiAl and Ti 3Al2Nb alloys. The results of my calculations showed an instability in ordered B2 TiAl structure with respect to the o-phase when one third of the Al atoms are replaced by Nb atoms. These phenomena are explained, first by symmetry arguments; then a pair potential model is used to illustrate this instability based on interactions between different pair of atoms derived from the electronic structure. In addition, importance of the atomic arrangements on the structural stability of the Ti3Al2 Nb system is discussed.

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Zhang, Linfeng; Han, Jiequn; Wang, Han; Car, Roberto; E, Weinan

2018-04-01

We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data. The neural network model preserves all the natural symmetries in the problem. It is first-principles based in the sense that there are no ad hoc components aside from the network model. We show that the proposed scheme provides an efficient and accurate protocol in a variety of systems, including bulk materials and molecules. In all these cases, DPMD gives results that are essentially indistinguishable from the original data, at a cost that scales linearly with system size.

Two-body potential model based on cosine series expansion for ionic materials

DOE PAGES

Oda, Takuji; Weber, William J.; Tanigawa, Hisashi

2015-09-23

There is a method to construct a two-body potential model for ionic materials with a Fourier series basis and we examine it. For this method, the coefficients of cosine basis functions are uniquely determined by solving simultaneous linear equations to minimize the sum of weighted mean square errors in energy, force and stress, where first-principles calculation results are used as the reference data. As a validation test of the method, potential models for magnesium oxide are constructed. The mean square errors appropriately converge with respect to the truncation of the cosine series. This result mathematically indicates that the constructed potentialmore » model is sufficiently close to the one that is achieved with the non-truncated Fourier series and demonstrates that this potential virtually provides minimum error from the reference data within the two-body representation. The constructed potential models work appropriately in both molecular statics and dynamics simulations, especially if a two-step correction to revise errors expected in the reference data is performed, and the models clearly outperform two existing Buckingham potential models that were tested. Moreover, the good agreement over a broad range of energies and forces with first-principles calculations should enable the prediction of materials behavior away from equilibrium conditions, such as a system under irradiation.« less

A review on the systematic formulation of 3-D multiparameter full waveform inversion in viscoelastic medium

NASA Astrophysics Data System (ADS)

Yang, Pengliang; Brossier, Romain; Métivier, Ludovic; Virieux, Jean

2016-10-01

In this paper, we study 3-D multiparameter full waveform inversion (FWI) in viscoelastic media based on the generalized Maxwell/Zener body including arbitrary number of attenuation mechanisms. We present a frequency-domain energy analysis to establish the stability condition of a full anisotropic viscoelastic system, according to zero-valued boundary condition and the elastic-viscoelastic correspondence principle: the real-valued stiffness matrix becomes a complex-valued one in Fourier domain when seismic attenuation is taken into account. We develop a least-squares optimization approach to linearly relate the quality factor with the anelastic coefficients by estimating a set of constants which are independent of the spatial coordinates, which supplies an explicit incorporation of the parameter Q in the general viscoelastic wave equation. By introducing the Lagrangian multipliers into the matrix expression of the wave equation with implicit time integration, we build a systematic formulation of multiparameter FWI for full anisotropic viscoelastic wave equation, while the equivalent form of the state and adjoint equation with explicit time integration is available to be resolved efficiently. In particular, this formulation lays the foundation for the inversion of the parameter Q in the time domain with full anisotropic viscoelastic properties. In the 3-D isotropic viscoelastic settings, the anelastic coefficients and the quality factors using bulk and shear moduli parametrization can be related to the counterparts using P and S velocity. Gradients with respect to any other parameter of interest can be found by chain rule. Pioneering numerical validations as well as the real applications of this most generic framework will be carried out to disclose the potential of viscoelastic FWI when adequate high-performance computing resources and the field data are available.

A Practical Guide To Developing Effective Web-based Learning

PubMed Central

Cook, David A; Dupras, Denise M

2004-01-01

OBJECTIVE Online learning has changed medical education, but many “educational” websites do not employ principles of effective learning. This article will assist readers in developing effective educational websites by integrating principles of active learning with the unique features of the Web. DESIGN Narrative review. RESULTS The key steps in developing an effective educational website are: Perform a needs analysis and specify goals and objectives; determine technical resources and needs; evaluate preexisting software and use it if it fully meets your needs; secure commitment from all participants and identify and address potential barriers to implementation; develop content in close coordination with website design (appropriately use multimedia, hyperlinks, and online communication) and follow a timeline; encourage active learning (self-assessment, reflection, self-directed learning, problem-based learning, learner interaction, and feedback); facilitate and plan to encourage use by the learner (make website accessible and user-friendly, provide time for learning, and motivate learners); evaluate learners and course; pilot the website before full implementation; and plan to monitor online communication and maintain the site by resolving technical problems, periodically verifying hyperlinks, and regularly updating content. CONCLUSION Teaching on the Web involves more than putting together a colorful webpage. By consistently employing principles of effective learning, educators will unlock the full potential of Web-based medical education. PMID:15209610

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.

Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction† †Electronic supplementary information (ESI) available: Detailed derivation of the linear scaling relationships and construction of the volcano plots as well as comparisons of computed values using PBE0-dDsC and M06 functionals is included. See DOI: 10.1039/c5sc02910d Click here for additional data file.

PubMed Central

Busch, Michael; Wodrich, Matthew D.

2015-01-01

Linear free energy scaling relationships and volcano plots are common tools used to identify potential heterogeneous catalysts for myriad applications. Despite the striking simplicity and predictive power of volcano plots, they remain unknown in homogeneous catalysis. Here, we construct volcano plots to analyze a prototypical reaction from homogeneous catalysis, the Suzuki cross-coupling of olefins. Volcano plots succeed both in discriminating amongst different catalysts and reproducing experimentally known trends, which serves as validation of the model for this proof-of-principle example. These findings indicate that the combination of linear scaling relationships and volcano plots could serve as a valuable methodology for identifying homogeneous catalysts possessing a desired activity through a priori computational screening. PMID:28757966

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Applications of a General Finite-Difference Method for Calculating Bending Deformations of Solid Plates

NASA Technical Reports Server (NTRS)

Walton, William C., Jr.

1960-01-01

This paper reports the findings of an investigation of a finite - difference method directly applicable to calculating static or simple harmonic flexures of solid plates and potentially useful in other problems of structural analysis. The method, which was proposed in doctoral thesis by John C. Houbolt, is based on linear theory and incorporates the principle of minimum potential energy. Full realization of its advantages requires use of high-speed computing equipment. After a review of Houbolt's method, results of some applications are presented and discussed. The applications consisted of calculations of the natural modes and frequencies of several uniform-thickness cantilever plates and, as a special case of interest, calculations of the modes and frequencies of the uniform free-free beam. Computed frequencies and nodal patterns for the first five or six modes of each plate are compared with existing experiments, and those for one plate are compared with another approximate theory. Beam computations are compared with exact theory. On the basis of the comparisons it is concluded that the method is accurate and general in predicting plate flexures, and additional applications are suggested. An appendix is devoted t o computing procedures which evolved in the progress of the applications and which facilitate use of the method in conjunction with high-speed computing equipment.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Phonon renormalization and anharmonicity in Al-doped MgB2

NASA Astrophysics Data System (ADS)

Ortiz, Filiberto; Aguayo, Aarón

2005-03-01

We have studied the evolution of the E2g phonon mode dynamics in Mg1-xAlxB2 as a function of doping using the Frozen Phonon Approximation (FPA). The doping was modeled in the ab-initio Virtual Crystal Approximation (VCA). The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the phonon frequency and anharmonicity of the E2g mode as a function of Al concentration (x). From a comparison of the experimental data with the calculated E2g phonon frequency we show that the VCA-FPA reproduces the observed phonon renormalization in the whole range of Al concentrations. More interestingly, we find that the anharmonicity gradually decreases with Al doping and vanishes for x(Al)>0.5, that behaviour correlates with the evolution of the measured Raman linewidth in Al-doped MgB2. The significance of these results are discussed in the light of the experimentally observed loss of superconductivity in Mg1- xAlxB2.This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant. No. 43830-F.

Effect of spin-orbit interactions on the structural stability, thermodynamic properties, and transport properties of lead under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2018-03-01

The paper investigates the role of spin-orbit interaction in the prediction of structural stability, lattice dynamics, elasticity, thermodynamic and transport properties (electrical resistivity and thermal conductivity) of lead under pressure with the FP-LMTO (full-potential linear-muffin-tin orbital) method for the first-principles band structure calculations. Our calculations were carried out for three polymorphous lead modifications (fcc, hcp, and bcc) in generalized gradient approximation with the exchange-correlation functional PBEsol. They suggest that compared to the scalar-relativistic calculation, the account for the SO effects insignificantly influences the compressibility of Pb. At the same time, in the calculation of phonon spectra and transport properties, the role of SO interaction is important, at least, for P ≲150 GPa. At higher pressures, the contribution from SO interaction reduces but not vanishes. As for the relative structural stability, our studies show that SO effects influence weakly the pressure of the fcc →hcp transition and much higher the pressure of the hcp →bcc transition.

Failure of the Hume-Rothery stabilization mechanism in the Ag(5)Li(8) gamma-brass studied by first-principles FLAPW electronic structure calculations.

PubMed

Mizutani, U; Asahi, R; Sato, H; Noritake, T; Takeuchi, T

2008-07-09

The first-principles FLAPW (full potential linearized augmented plane wave) electronic structure calculations were performed for the Ag(5)Li(8) gamma-brass, which contains 52 atoms in a unit cell and has been known for many years as one of the most structurally complex alloy phases. The calculations were also made for its neighboring phase AgLi B2 compound. The main objective in the present work is to examine if the Ag(5)Li(8) gamma-brass is stabilized at the particular electrons per atom ratio e/a = 21/13 in the same way as some other gamma-brasses like Cu(5)Zn(8) and Cu(9)Al(4), obeying the Hume-Rothery electron concentration rule. For this purpose, the e/a value for the Ag(5)Li(8) gamma-brass as well as the AgLi B2 compound was first determined by means of the FLAPW-Fourier method we have developed. It proved that both the gamma-brass and the B2 compound possess an e/a value equal to unity instead of 21/13. Moreover, we could demonstrate why the Hume-Rothery stabilization mechanism fails for the Ag(5)Li(8) gamma-brass and proposed a new stability mechanism, in which the unique gamma-brass structure can effectively lower the band-structure energy by forming heavily populated bonding states near the bottom of the Ag-4d band.

Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-12-01

The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

No-signaling quantum key distribution: solution by linear programming

NASA Astrophysics Data System (ADS)

Hwang, Won-Young; Bae, Joonwoo; Killoran, Nathan

2015-02-01

We outline a straightforward approach for obtaining a secret key rate using only no-signaling constraints and linear programming. Assuming an individual attack, we consider all possible joint probabilities. Initially, we study only the case where Eve has binary outcomes, and we impose constraints due to the no-signaling principle and given measurement outcomes. Within the remaining space of joint probabilities, by using linear programming, we get bound on the probability of Eve correctly guessing Bob's bit. We then make use of an inequality that relates this guessing probability to the mutual information between Bob and a more general Eve, who is not binary-restricted. Putting our computed bound together with the Csiszár-Körner formula, we obtain a positive key generation rate. The optimal value of this rate agrees with known results, but was calculated in a more straightforward way, offering the potential of generalization to different scenarios.

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.

Temperature dependence of the Urbach optical absorption edge: A theory of multiple phonon absorption and emission sidebands

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1989-01-01

The optical absorption coefficient for subgap electronic transitions in crystalline and disordered semiconductors is calculated by first-principles means with use of a variational principle based on the Feynman path-integral representation of the transition amplitude. This incorporates the synergetic interplay of static disorder and the nonadiabatic quantum dynamics of the coupled electron-phonon system. Over photon-energy ranges of experimental interest, this method predicts accurate linear exponential Urbach behavior of the absorption coefficient. At finite temperatures the nonlinear electron-phonon interaction gives rise to multiple phonon emission and absorption sidebands which accompany the optically induced electronic transition. These sidebands dominate the absorption in the Urbach regime and account for the temperature dependence of the Urbach slope and energy gap. The physical picture which emerges is that the phonons absorbed from the heat bath are then reemitted into a dynamical polaronlike potential well which localizes the electron. At zero temperature we recover the usual polaron theory. At high temperatures the calculated tail is qualitatively similar to that of a static Gaussian random potential. This leads to a linear relationship between the Urbach slope and the downshift of the extrapolated continuum band edge as well as a temperature-independent Urbach focus. At very low temperatures, deviations from these rules are predicted arising from the true quantum dynamics of the lattice. Excellent agreement is found with experimental data on c-Si, a-Si:H, a-As2Se3, and a-As2S3. Results are compared with a simple physical argument based on the most-probable-potential-well method.

The Use of Linear Instrumental Variables Methods in Health Services Research and Health Economics: A Cautionary Note

PubMed Central

Terza, Joseph V; Bradford, W David; Dismuke, Clara E

2008-01-01

Objective To investigate potential bias in the use of the conventional linear instrumental variables (IV) method for the estimation of causal effects in inherently nonlinear regression settings. Data Sources Smoking Supplement to the 1979 National Health Interview Survey, National Longitudinal Alcohol Epidemiologic Survey, and simulated data. Study Design Potential bias from the use of the linear IV method in nonlinear models is assessed via simulation studies and real world data analyses in two commonly encountered regression setting: (1) models with a nonnegative outcome (e.g., a count) and a continuous endogenous regressor; and (2) models with a binary outcome and a binary endogenous regressor. Principle Findings The simulation analyses show that substantial bias in the estimation of causal effects can result from applying the conventional IV method in inherently nonlinear regression settings. Moreover, the bias is not attenuated as the sample size increases. This point is further illustrated in the survey data analyses in which IV-based estimates of the relevant causal effects diverge substantially from those obtained with appropriate nonlinear estimation methods. Conclusions We offer this research as a cautionary note to those who would opt for the use of linear specifications in inherently nonlinear settings involving endogeneity. PMID:18546544

Results-Based Interaction Design

ERIC Educational Resources Information Center

Weiss, Meredith

2008-01-01

Interaction design is a user-centered approach to development in which users and their goals are the driving force behind a project's design. Interaction design principles are fundamental to the design and implementation of effective websites, but they are not sufficient. This article argues that, to reach its full potential, a website should also…

Principles of thermoacoustic energy harvesting

NASA Astrophysics Data System (ADS)

Avent, A. W.; Bowen, C. R.

2015-11-01

Thermoacoustics exploit a temperature gradient to produce powerful acoustic pressure waves. The technology has a key role to play in energy harvesting systems. A time-line in the development of thermoacoustics is presented from its earliest recorded example in glass blowing through to the development of the Sondhauss and Rijke tubes to Stirling engines and pulse-tube cryo-cooling. The review sets the current literature in context, identifies key publications and promising areas of research. The fundamental principles of thermoacoustic phenomena are explained; design challenges and factors influencing efficiency are explored. Thermoacoustic processes involve complex multi-physical coupling and transient, highly non-linear relationships which are computationally expensive to model; appropriate numerical modelling techniques and options for analyses are presented. Potential methods of harvesting the energy in the acoustic waves are also examined.

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

Landauer-Datta-Lundstrom model for terahertz transistor amplifier based on graphene

NASA Astrophysics Data System (ADS)

Davidovich, M. V.

2017-08-01

A transistor has been considered in the form of three electrodes connected by graphene ribbons or by metal quantum wires (nanowires) that operate on the principle of the current control by the changing voltage at the central electrode (gate). The analysis has been carried out according to the Landauer-Datta-Lundstrom model in equilibrium approximation for electrodes while fixing their potentials. We have obtained linear models and nonlinear terms in the determining current, and calculated the nonlinear current-voltage performances of graphene nanoribbons.

Fast secant methods for the iterative solution of large nonsymmetric linear systems

NASA Technical Reports Server (NTRS)

Deuflhard, Peter; Freund, Roland; Walter, Artur

1990-01-01

A family of secant methods based on general rank-1 updates was revisited in view of the construction of iterative solvers for large non-Hermitian linear systems. As it turns out, both Broyden's good and bad update techniques play a special role, but should be associated with two different line search principles. For Broyden's bad update technique, a minimum residual principle is natural, thus making it theoretically comparable with a series of well known algorithms like GMRES. Broyden's good update technique, however, is shown to be naturally linked with a minimum next correction principle, which asymptotically mimics a minimum error principle. The two minimization principles differ significantly for sufficiently large system dimension. Numerical experiments on discretized partial differential equations of convection diffusion type in 2-D with integral layers give a first impression of the possible power of the derived good Broyden variant.

Comparison of all atom, continuum, and linear fitting empirical models for charge screening effect of aqueous medium surrounding a protein molecule

NASA Astrophysics Data System (ADS)

Takahashi, Takuya; Sugiura, Junnnosuke; Nagayama, Kuniaki

2002-05-01

To investigate the role hydration plays in the electrostatic interactions of proteins, the time-averaged electrostatic potential of the B1 domain of protein G in an aqueous solution was calculated with full atomic molecular dynamics simulations that explicitly considers every atom (i.e., an all atom model). This all atom calculated potential was compared with the potential obtained from an electrostatic continuum model calculation. In both cases, the charge-screening effect was fairly well formulated with an effective relative dielectric constant which increased linearly with increasing charge-charge distance. This simulated linear dependence agrees with the experimentally determined linear relation proposed by Pickersgill. Cut-off approximations for Coulomb interactions failed to reproduce this linear relation. Correlation between the all atom model and the continuum models was found to be better than the respective correlation calculated for linear fitting to the two models. This confirms that the continuum model is better at treating the complicated shapes of protein conformations than the simple linear fitting empirical model. We have tried a sigmoid fitting empirical model in addition to the linear one. When weights of all data were treated equally, the sigmoid model, which requires two fitting parameters, fits results of both the all atom and the continuum models less accurately than the linear model which requires only one fitting parameter. When potential values are chosen as weighting factors, the fitting error of the sigmoid model became smaller, and the slope of both linear fitting curves became smaller. This suggests the screening effect of an aqueous medium within a short range, where potential values are relatively large, is smaller than that expected from the linear fitting curve whose slope is almost 4. To investigate the linear increase of the effective relative dielectric constant, the Poisson equation of a low-dielectric sphere in a high-dielectric medium was solved and charges distributed near the molecular surface were indicated as leading to the apparent linearity.

Irreversibility and entropy production in transport phenomena, III—Principle of minimum integrated entropy production including nonlinear responses

NASA Astrophysics Data System (ADS)

Suzuki, Masuo

2013-01-01

A new variational principle of steady states is found by introducing an integrated type of energy dissipation (or entropy production) instead of instantaneous energy dissipation. This new principle is valid both in linear and nonlinear transport phenomena. Prigogine’s dream has now been realized by this new general principle of minimum “integrated” entropy production (or energy dissipation). This new principle does not contradict with the Onsager-Prigogine principle of minimum instantaneous entropy production in the linear regime, but it is conceptually different from the latter which does not hold in the nonlinear regime. Applications of this theory to electric conduction, heat conduction, particle diffusion and chemical reactions are presented. The irreversibility (or positive entropy production) and long time tail problem in Kubo’s formula are also discussed in the Introduction and last section. This constitutes the complementary explanation of our theory of entropy production given in the previous papers (M. Suzuki, Physica A 390 (2011) 1904 and M. Suzuki, Physica A 391 (2012) 1074) and has given the motivation of the present investigation of variational principle.

Saturation wind power potential and its implications for wind energy

PubMed Central

Jacobson, Mark Z.; Archer, Cristina L.

2012-01-01

Wind turbines convert kinetic to electrical energy, which returns to the atmosphere as heat to regenerate some potential and kinetic energy. As the number of wind turbines increases over large geographic regions, power extraction first increases linearly, but then converges to a saturation potential not identified previously from physical principles or turbine properties. These saturation potentials are >250 terawatts (TW) at 100 m globally, approximately 80 TW at 100 m over land plus coastal ocean outside Antarctica, and approximately 380 TW at 10 km in the jet streams. Thus, there is no fundamental barrier to obtaining half (approximately 5.75 TW) or several times the world’s all-purpose power from wind in a 2030 clean-energy economy. PMID:23019353

Scaled effective on-site Coulomb interaction in the DFT+U method for correlated materials

NASA Astrophysics Data System (ADS)

Nawa, Kenji; Akiyama, Toru; Ito, Tomonori; Nakamura, Kohji; Oguchi, Tamio; Weinert, M.

2018-01-01

The first-principles calculation of correlated materials within density functional theory remains challenging, but the inclusion of a Hubbard-type effective on-site Coulomb term (Ueff) often provides a computationally tractable and physically reasonable approach. However, the reported values of Ueff vary widely, even for the same ionic state and the same material. Since the final physical results can depend critically on the choice of parameter and the computational details, there is a need to have a consistent procedure to choose an appropriate one. We revisit this issue from constraint density functional theory, using the full-potential linearized augmented plane wave method. The calculated Ueff parameters for the prototypical transition-metal monoxides—MnO, FeO, CoO, and NiO—are found to depend significantly on the muffin-tin radius RMT, with variations of more than 2-3 eV as RMT changes from 2.0 to 2.7 aB. Despite this large variation in Ueff, the calculated valence bands differ only slightly. Moreover, we find an approximately linear relationship between Ueff(RMT) and the number of occupied localized electrons within the sphere, and give a simple scaling argument for Ueff; these results provide a rationalization for the large variation in reported values. Although our results imply that Ueff values are not directly transferable among different calculation methods (or even the same one with different input parameters such as RMT), use of this scaling relationship should help simplify the choice of Ueff.

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.

Finite difference methods for the solution of unsteady potential flows

NASA Technical Reports Server (NTRS)

Caradonna, F. X.

1982-01-01

Various problems which are confronted in the development of an unsteady finite difference potential code are reviewed mainly in the context of what is done for a typical small disturbance and full potential method. The issues discussed include choice of equations, linearization and conservation, differencing schemes, and algorithm development. A number of applications, including unsteady three dimensional rotor calculations, are demonstrated.

Implications of Online Learning for the Conceptual Development and Practice of Distance Education

ERIC Educational Resources Information Center

Garrison, Randy

2009-01-01

The purpose of this article is to examine the foundational principles and practices of distance education for the purpose of understanding recent developments in the areas of online and blended learning. It is argued that mainstream distance education has not embraced the full collaborative potential of online learning. Distance education…

Relaxation and approximate factorization methods for the unsteady full potential equation

NASA Technical Reports Server (NTRS)

Shankar, V.; Ide, H.; Gorski, J.

1984-01-01

The unsteady form of the full potential equation is solved in conservation form, using implicit methods based on approximate factorization and relaxation schemes. A local time linearization for density is introduced to enable solution to the equation in terms of phi, the velocity potential. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity, to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi obtained from requirements of density continuity. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. Results are presented for flows over airfoils, cylinders, and spheres. Comparisons are made with available Euler and full potential results.

Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2 (110) Model Electrode.

PubMed

Exner, Kai S; Anton, Josef; Jacob, Timo; Over, Herbert

2016-06-20

Current progress in modern electrocatalysis research is spurred by theory, frequently based on ab initio thermodynamics, where the stable reaction intermediates at the electrode surface are identified, while the actual energy barriers are ignored. This approach is popular in that a simple tool is available for searching for promising electrode materials. However, thermodynamics alone may be misleading to assess the catalytic activity of an electrochemical reaction as we exemplify with the chlorine evolution reaction (CER) over a RuO2 (110) model electrode. The full procedure is introduced, starting from the stable reaction intermediates, computing the energy barriers, and finally performing microkinetic simulations, all performed under the influence of the solvent and the electrode potential. Full kinetics from first-principles allows the rate-determining step in the CER to be identified and the experimentally observed change in the Tafel slope to be explained. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multi-Case Review of the Application of the Precautionary Principle in European Union Law and Case Law.

PubMed

Garnett, Kenisha; Parsons, David J

2017-03-01

The precautionary principle was formulated to provide a basis for political action to protect the environment from potentially severe or irreversible harm in circumstances of scientific uncertainty that prevent a full risk or cost-benefit analysis. It underpins environmental law in the European Union and has been extended to include public health and consumer safety. The aim of this study was to examine how the precautionary principle has been interpreted and subsequently applied in practice, whether these applications were consistent, and whether they followed the guidance from the Commission. A review of the literature was used to develop a framework for analysis, based on three attributes: severity of potential harm, standard of evidence (or degree of uncertainty), and nature of the regulatory action. This was used to examine 15 pieces of legislation or judicial decisions. The decision whether or not to apply the precautionary principle appears to be poorly defined, with ambiguities inherent in determining what level of uncertainty and significance of hazard justifies invoking it. The cases reviewed suggest that the Commission's guidance was not followed consistently in forming legislation, although judicial decisions tended to be more consistent and to follow the guidance by requiring plausible evidence of potential hazard in order to invoke precaution. © 2016 The Authors Risk Analysis published by Wiley Periodicals, Inc. on behalf of Society for Risk Analysis.

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.

A methodology for design of a linear referencing system for surface transportation

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

Vonderohe, A.; Hepworth, T.

1997-06-01

The transportation community has recently placed significant emphasis on development of data models, procedural standards, and policies for management of linearly-referenced data. There is an Intelligent Transportation Systems initiative underway to create a spatial datum for location referencing in one, two, and three dimensions. Most recently, a call was made for development of a unified linear reference system to support public, private, and military surface transportation needs. A methodology for design of the linear referencing system was developed from geodetic engineering principles and techniques used for designing geodetic control networks. The method is founded upon the law of propagation ofmore » random error and the statistical analysis of systems of redundant measurements, used to produce best estimates for unknown parameters. A complete mathematical development is provided. Example adjustments of linear distance measurement systems are included. The classical orders of design are discussed with regard to the linear referencing system. A simple design example is provided. A linear referencing system designed and analyzed with this method will not only be assured of meeting the accuracy requirements of users, it will have the potential for supporting delivery of error estimates along with the results of spatial analytical queries. Modeling considerations, alternative measurement methods, implementation strategies, maintenance issues, and further research needs are discussed. Recommendations are made for further advancement of the unified linear referencing system concept.« less

Computation of linear acceleration through an internal model in the macaque cerebellum

PubMed Central

Laurens, Jean; Meng, Hui; Angelaki, Dora E.

2013-01-01

A combination of theory and behavioral findings has supported a role for internal models in the resolution of sensory ambiguities and sensorimotor processing. Although the cerebellum has been proposed as a candidate for implementation of internal models, concrete evidence from neural responses is lacking. Here we exploit un-natural motion stimuli, which induce incorrect self-motion perception and eye movements, to explore the neural correlates of an internal model proposed to compensate for Einstein’s equivalence principle and generate neural estimates of linear acceleration and gravity. We show that caudal cerebellar vermis Purkinje cells and cerebellar nuclei neurons selective for actual linear acceleration also encode erroneous linear acceleration, as expected from the internal model hypothesis, even when no actual linear acceleration occurs. These findings provide strong evidence that the cerebellum might be involved in the implementation of internal models that mimic physical principles to interpret sensory signals, as previously hypothesized by theorists. PMID:24077562

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.

SIEST-A-RT: a study of vacancy diffusion in crystalline silicon using a local-basis first-principle (SIESTA) activation technique (ART).

NASA Astrophysics Data System (ADS)

El Mellouhi, Fedwa; Mousseau, Normand; Ordejón, Pablo

2003-03-01

We report on a first-principle study of vacancy-induced self-diffusion in crystalline silicon. Our simulations are performed on supercells containing 63 and 215 atoms. We generate the diffusion paths using the activation-relaxation technique (ART) [1], which can sample efficiently the energy landscape of complex systems. The forces and energy are evaluated using SIESTA [2], a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible numerical linear combination of atomic orbitals basis set. Combining these two methods allows us to identify diffusion paths that would not be reachable with this degree of accuracy, using other methods. After a full relaxation of the neutral vacancy, we proceed to search for local diffusion paths. We identify various mechanisms like the formation of the four fold coordinated defect, and the recombination of dangling bonds by WWW process. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.69 eV. This work is funded in part by NSERC and NATEQ. NM is a Cottrell Scholar of the Research Corporation. [1] G. T. Barkema and N. Mousseau, Event-based relaxation of continuous disordered systems, Phys. Rev. Lett. 77, 4358 (1996); N. Mousseau and G. T. Barkema, Traveling through potential energy landscapes of disordered materials: ART, Phys. Rev. E 57, 2419 (1998). [2] Density functional method for very large systems with LCAO basis sets D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).

Ablation of multi-wavelet re-entry: general principles and in silico analyses.

PubMed

Spector, Peter S; Correa de Sa, Daniel D; Tischler, Ethan S; Thompson, Nathaniel C; Habel, Nicole; Stinnett-Donnelly, Justin; Benson, Bryce E; Bielau, Philipp; Bates, Jason H T

2012-11-01

Catheter ablation strategies for treatment of cardiac arrhythmias are quite successful when targeting spatially constrained substrates. Complex, dynamic, and spatially varying substrates, however, pose a significant challenge for ablation, which delivers spatially fixed lesions. We describe tissue excitation using concepts of surface topology which provides a framework for addressing this challenge. The aim of this study was to test the efficacy of mechanism-based ablation strategies in the setting of complex dynamic substrates. We used a computational model of propagation through electrically excitable tissue to test the effects of ablation on excitation patterns of progressively greater complexity, from fixed rotors to multi-wavelet re-entry. Our results indicate that (i) focal ablation at a spiral-wave core does not result in termination; (ii) termination requires linear lesions from the tissue edge to the spiral-wave core; (iii) meandering spiral-waves terminate upon collision with a boundary (linear lesion or tissue edge); (iv) the probability of terminating multi-wavelet re-entry is proportional to the ratio of total boundary length to tissue area; (v) the efficacy of linear lesions varies directly with the regional density of spiral-waves. We establish a theoretical framework for re-entrant arrhythmias that explains the requirements for their successful treatment. We demonstrate the inadequacy of focal ablation for spatially fixed spiral-waves. Mechanistically guided principles for ablating multi-wavelet re-entry are provided. The potential to capitalize upon regional heterogeneity of spiral-wave density for improved ablation efficacy is described.

Structural, dynamical & electronic properties of CaCuO{sub 2}

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

Agrawal, B.K.; Agrawal, S.

1994-12-31

The scalar relativistic version of an accurate first principles full potential self- consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-Tc oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO-ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO-ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of puremore » CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(.86)Sr(.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it as the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.« less

Structural, dynamical and electronic properties of CaCuO2

NASA Technical Reports Server (NTRS)

Agrawal, Bal K.; Agrawal, Savitri

1995-01-01

The scalar relativistic version of an accurate first principles full potential self-consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-T(sub c) oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of pure CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(0.86)Sr(0.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it at the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

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

Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less

Finite elements and finite differences for transonic flow calculations

NASA Technical Reports Server (NTRS)

Hafez, M. M.; Murman, E. M.; Wellford, L. C.

1978-01-01

The paper reviews the chief finite difference and finite element techniques used for numerical solution of nonlinear mixed elliptic-hyperbolic equations governing transonic flow. The forms of the governing equations for unsteady two-dimensional transonic flow considered are the Euler equation, the full potential equation in both conservative and nonconservative form, the transonic small-disturbance equation in both conservative and nonconservative form, and the hodograph equations for the small-disturbance case and the full-potential case. Finite difference methods considered include time-dependent methods, relaxation methods, semidirect methods, and hybrid methods. Finite element methods include finite element Lax-Wendroff schemes, implicit Galerkin method, mixed variational principles, dual iterative procedures, optimal control methods and least squares.

Behavior of light polarization in photon-scalar interaction

NASA Astrophysics Data System (ADS)

Azizi, Azizollah; Nasirimoghadam, Soudabe

2017-11-01

Quantum theories of gravity help us to improve our insight into the gravitational interactions. Motivated by the interesting effect of gravity on the photon trajectory, we treat a quantum recipe concluding a classical interaction of light and a massive object such as the sun. We use the linear quantum gravity to compute the classical potential of a photon interacting with a massive scalar. The leading terms have a traditional 1/r subordinate and demonstrate a polarization-dependent behavior. This result challenges the equivalence principle; attractive and/or repulsive interactions are admissible.

Phased array performance evaluation with photoelastic visualization

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

Ginzel, Robert; Dao, Gavin

2014-02-18

New instrumentation and a widening range of phased array transducer options are affording the industry a greater potential. Visualization of the complex wave components using the photoelastic system can greatly enhance understanding of the generated signals. Diffraction, mode conversion and wave front interaction, together with beam forming for linear, sectorial and matrix arrays, will be viewed using the photoelastic system. Beam focus and steering performance will be shown with a range of embedded and surface targets within glass samples. This paper will present principles and sound field images using this visualization system.

Message Design for Mobile Learning: Learning Theories, Human Cognition and Design Principles

ERIC Educational Resources Information Center

Wang, Minjuan; Shen, Ruimin

2012-01-01

The demands of an increasingly knowledge-based society and the dramatic advances in mobile phone technology are combining to spur the growth of mobile learning (mLearning). However, for mLearning to attain its full potential, it is essential to develop pedagogy and instructional design tailored to the needs of this new learning environment. At…

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.

Ultra compact spectrometer using linear variable filters

NASA Astrophysics Data System (ADS)

Dami, M.; De Vidi, R.; Aroldi, G.; Belli, F.; Chicarella, L.; Piegari, A.; Sytchkova, A.; Bulir, J.; Lemarquis, F.; Lequime, M.; Abel Tibérini, L.; Harnisch, B.

2017-11-01

The Linearly Variable Filters (LVF) are complex optical devices that, integrated in a CCD, can realize a "single chip spectrometer". In the framework of an ESA Study, a team of industries and institutes led by SELEX-Galileo explored the design principles and manufacturing techniques, realizing and characterizing LVF samples based both on All-Dielectric (AD) and Metal-Dielectric (MD) Coating Structures in the VNIR and SWIR spectral ranges. In particular the achieved performances on spectral gradient, transmission bandwidth and Spectral Attenuation (SA) are presented and critically discussed. Potential improvements will be highlighted. In addition the results of a feasibility study of a SWIR Linear Variable Filter are presented with the comparison of design prediction and measured performances. Finally criticalities related to the filter-CCD packaging are discussed. The main achievements reached during these activities have been: - to evaluate by design, manufacturing and test of LVF samples the achievable performances compared with target requirements; - to evaluate the reliability of the projects by analyzing their repeatability; - to define suitable measurement methodologies

A first-principles investigation on the effects of magnetism on the Bain transformation of α-phase FeNi systems

NASA Astrophysics Data System (ADS)

Rahman, Gul; Gee Kim, In; Bhadeshia, H. K. D. H.

2012-03-01

The effects of magnetism on the Bain transformation of α-phase FeNi systems are investigated by using the full potential linearized augmented plane wave method based on the generalized gradient approximation. We found that Ni impurity in bcc Fe increases the lattice constant in the ferromagnetic (FM) states, but not in the nonmagnetic (NM) states. The shear modulus, G, and Young's modulus, E, of bcc Fe are also increased by raising the concentration of nickel. All the compositions considered show high shear anisotropy, and the ratio of the bulk to shear modulus is greater than 1.75, implying ductility. The mean sound velocities in the [100] directions are greater than in the [110] directions. The Bain transformation, which is a component of martensitic transformation, has also been studied to reveal that NixFe1-x alloys are elastically unstable in the NM states, but not so in the FM states. The electronic structures explain these results in terms of the density of states at the Fermi level. It is evident that magnetism cannot be neglected when dealing with the Bain transformation in iron and its alloys.

Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

2018-06-01

The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc < 30 K) in LaCr2Si2C. Other parameters are also computed as: the magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

Theoretical calculation of electron-positron momentum density in YBa 2Cu 3O 7-δ

NASA Astrophysics Data System (ADS)

Massidda, S.

1990-07-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor YBa 2Cu 3O 7-δ for δ=0 and for the insulating parent compound YBa 2Cu 3O 6, based on first-principle electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our results indicate a small overlap of the positron wave function with the CuO 2 plane electrons and, as a consequence, relatively small signals due to the related Fermi surfaces. By contrast, the present calculations show, after the folding of Umklapp terms according to Lock, Crisp and West, clear Fermi surface breaks arising from the Cu-O chain bands. No general agreement with existing experiments allows a clear definition of Fermi surface structures in the latter. A comparison of the calculated momentum with the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) recently measured in Geneva shows an overall agreement for the insulating compound, despite the spurious LDA metallic state, and possibly suggests the importance of O vacancies in experiments performed on non-stoichiometric YBa 2Cu 3O 7-δ samples.

Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

2015-03-01

Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

The utilization of the seven principles for good practices of full-time and adjunct faculty in teaching health & science in community colleges

NASA Astrophysics Data System (ADS)

Musaitif, Linda M.

Purpose. The purpose of this study was to determine the degree to which undergraduate full-time and adjunct faculty members in the health and science programs at community colleges in Southern California utilize the seven principles of good practice as measured by the Faculty Inventory of the Seven Principles for Good Practice in Undergraduate Education. A second purpose was to compare degree of utilization for gender and class size. Methodology. This is a quantitative study wherein there exists a systematic and mathematical assessment of data gathered through the use of a Likert scale survey to process and determine the mathematical model of the use of the principles by the target population of both full-time and adjunct faculty of health/science programs of community colleges in Southern California. Findings. Examination of the data revealed that both full-time and adjunct faculty members of Southern California community colleges perceive themselves a high degree of utilization of the seven principles of good practice. There was no statistically significant data to suggest a discrepancy between full-time and adjunct professors' perceptions among the utilization of the seven principles. Overall, male faculty members perceived themselves as utilizing the principles to a greater degree than female faculty. Data suggest that faculty with class size 60 or larger showed to utilize the seven principles more frequently than the professors with smaller class sizes. Conclusions. Full-time and adjunct professors of the health and sciences in Southern California community colleges perceive themselves as utilizing the seven principles of good practice to a high degree. Recommendations. This study suggests many recommendations for future research, including the degree to which negative economic factors such as budget cuts and demands affect the utilization of the seven principles. Also recommended is a study comparing students' perceptions of faculty's utilization of the seven principles of good practice in the classroom with faculty's self-perception.

A Differential Monolithically Integrated Inductive Linear Displacement Measurement Microsystem

PubMed Central

Podhraški, Matija; Trontelj, Janez

2016-01-01

An inductive linear displacement measurement microsystem realized as a monolithic Application-Specific Integrated Circuit (ASIC) is presented. The system comprises integrated microtransformers as sensing elements, and analog front-end electronics for signal processing and demodulation, both jointly fabricated in a conventional commercially available four-metal 350-nm CMOS process. The key novelty of the presented system is its full integration, straightforward fabrication, and ease of application, requiring no external light or magnetic field source. Such systems therefore have the possibility of substituting certain conventional position encoder types. The microtransformers are excited by an AC signal in MHz range. The displacement information is modulated into the AC signal by a metal grating scale placed over the microsystem, employing a differential measurement principle. Homodyne mixing is used for the demodulation of the scale displacement information, returned by the ASIC as a DC signal in two quadrature channels allowing the determination of linear position of the target scale. The microsystem design, simulations, and characterization are presented. Various system operating conditions such as frequency, phase, target scale material and distance have been experimentally evaluated. The best results have been achieved at 4 MHz, demonstrating a linear resolution of 20 µm with steel and copper scale, having respective sensitivities of 0.71 V/mm and 0.99 V/mm. PMID:26999146

A Differential Monolithically Integrated Inductive Linear Displacement Measurement Microsystem.

PubMed

Podhraški, Matija; Trontelj, Janez

2016-03-17

An inductive linear displacement measurement microsystem realized as a monolithic Application-Specific Integrated Circuit (ASIC) is presented. The system comprises integrated microtransformers as sensing elements, and analog front-end electronics for signal processing and demodulation, both jointly fabricated in a conventional commercially available four-metal 350-nm CMOS process. The key novelty of the presented system is its full integration, straightforward fabrication, and ease of application, requiring no external light or magnetic field source. Such systems therefore have the possibility of substituting certain conventional position encoder types. The microtransformers are excited by an AC signal in MHz range. The displacement information is modulated into the AC signal by a metal grating scale placed over the microsystem, employing a differential measurement principle. Homodyne mixing is used for the demodulation of the scale displacement information, returned by the ASIC as a DC signal in two quadrature channels allowing the determination of linear position of the target scale. The microsystem design, simulations, and characterization are presented. Various system operating conditions such as frequency, phase, target scale material and distance have been experimentally evaluated. The best results have been achieved at 4 MHz, demonstrating a linear resolution of 20 µm with steel and copper scale, having respective sensitivities of 0.71 V/mm and 0.99 V/mm.

Finite difference methods for the solution of unsteady potential flows

NASA Technical Reports Server (NTRS)

Caradonna, F. X.

1985-01-01

A brief review is presented of various problems which are confronted in the development of an unsteady finite difference potential code. This review is conducted mainly in the context of what is done for a typical small disturbance and full potential methods. The issues discussed include choice of equation, linearization and conservation, differencing schemes, and algorithm development. A number of applications including unsteady three-dimensional rotor calculation, are demonstrated.

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.

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.

Gestalt Theory Rearranged: Back to Wertheimer

PubMed Central

Guberman, Shelia

2017-01-01

Wertheimer's seminal paper of 1923 was of gerat influence in psychology and other sciences. Wertheimer also emphasized the weaknesses of the newborn Gestalt theory: too many basic laws, and the ambiguity of definitions. At the same time, the paper contained potential solutions to these problems, in the form of a number of very important ideas, some of which were presented implicitly: perception through imitation, communicative nature of linear drawings and writings, transfer from the visual domain to motor domain, linguistic interpretation of the Gestalt. In this paper it will be shown that based on these ideas the Gestalt theory can be rearranged so that the main notions can be well defined, and the general principle of Gestalt perception, which overarches all known laws and unifies different Gestalt phenomena (the imitation principle) can be introduced. The presented model of Gestalt perception is supported by fundamental neurophysiological data—the mirror neurons phenomenon and simulation theory. PMID:29075220

Gestalt Theory Rearranged: Back to Wertheimer.

PubMed

Guberman, Shelia

2017-01-01

Wertheimer's seminal paper of 1923 was of gerat influence in psychology and other sciences. Wertheimer also emphasized the weaknesses of the newborn Gestalt theory: too many basic laws, and the ambiguity of definitions. At the same time, the paper contained potential solutions to these problems, in the form of a number of very important ideas, some of which were presented implicitly: perception through imitation, communicative nature of linear drawings and writings, transfer from the visual domain to motor domain, linguistic interpretation of the Gestalt. In this paper it will be shown that based on these ideas the Gestalt theory can be rearranged so that the main notions can be well defined, and the general principle of Gestalt perception, which overarches all known laws and unifies different Gestalt phenomena (the imitation principle) can be introduced. The presented model of Gestalt perception is supported by fundamental neurophysiological data-the mirror neurons phenomenon and simulation theory.

Globalizing rehabilitation psychology: Application of foundational principles to global health and rehabilitation challenges.

PubMed

Bentley, Jacob A; Bruyère, Susanne M; LeBlanc, Jeanne; MacLachlan, Malcolm

2016-02-01

This article reviewed foundational principles in rehabilitation psychology and explored their application to global health imperatives as outlined in the World Report on Disability (World Health Organization & World Bank, 2011). Historical theories and perspectives are used to assist with conceptual formulation as applied to emerging international rehabilitation psychology topics. According to the World Report on Disability (World Health Organization & World Bank, 2011), there are approximately 1 billion individuals living with some form of disability globally. An estimated 80% of persons with disabilities live in low- to middle-income countries (WHO, 2006). The primary messages and recommendations of the World Report on Disability have been previously summarized as it relates to potential opportunities for contribution within the field of rehabilitation psychology (MacLachlan & Mannan, 2014). Yet, undeniable barriers remain to realizing the full potential for contributions in low- to middle-income country settings. A vision for engaging in international capacity building and public health efforts is needed within the field of rehabilitation psychology. Foundational rehabilitation psychology principles have application to the service of individuals with disabilities in areas of the world facing complex socioeconomic and sociopolitical challenges. Foundational principles of person-environment interaction, importance of social context, and need for involvement of persons with disabilities can provide guidance to the field as it relates to global health and rehabilitation efforts. The authors illustrate the application of rehabilitation psychology foundational principles through case examples and description of ongoing work, and link foundational principles to discreet domains of intervention going forward. (c) 2016 APA, all rights reserved).

The ReaxFF reactive force-field: Development, applications, and future directions

DOE PAGES

Senftle, Thomas; Hong, Sungwook; Islam, Md Mahbubul; ...

2016-03-04

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFFmore » method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.« less

Charting a path to efficiencies following a merger.

PubMed

Klar, Brandon; Shufelt, Gregory P

2015-06-01

Health systems can access the full range of opportunities for enhanced efficiencies following a merger or an acquisition by pursuing the following five-step process, which constitutes the development of a business plan of operational efficiencies: Secure executive sponsorship and involvement. Establish an integration steering committee. Develop guiding principles. Identify and validate potential efficiencies. Develop an action plan for each department and function.

Requirements for Realizing the Full Potential of Informatics in the Field of Health Care.

ERIC Educational Resources Information Center

Wittenstrom, John C.

1991-01-01

The paper proposes a zero concept, health-oriented approach to applying informatics to two health care problems: first, the lack of easily understood and used terminology linking health problems and interventions to the concept of "health"; and second, the lack of a unifying principle on which to base all aspects of health care. (DB)

A new approach to the effect of sound on vortex dynamics

NASA Technical Reports Server (NTRS)

Lund, Fernando; Zabusky, Norman J.

1987-01-01

Analytical results are presented on the effect of acoustic radiation on three-dimensional vortex motions in a homogeneous, slightly compressible, inviscid fluid. The flow is considered as linear and irrotational everywhere except inside a very thin cylindrical core region around the vortex filament. In the outside region, a velocity potential is introduced that must be multivalued, and it is shown how to compute this scalar potential if the motion of the vortex filament is prescribed. To find the motion of this singularity in an external potential flow, a variational principle involving a volume integral that must exclude the singular region is considered. A functional of the external potential and vortex filament position is obtained whose extrema give equations to determine the sought-after evolution. Thus, a generalization of the Biot-Savart law to flows with constant sound speed at low Mach number is obtained.

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)

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,…

A Computational/Experimental Study of Two Optimized Supersonic Transport Designs and the Reference H Baseline

NASA Technical Reports Server (NTRS)

Cliff, Susan E.; Baker, Timothy J.; Hicks, Raymond M.; Reuther, James J.

1999-01-01

Two supersonic transport configurations designed by use of non-linear aerodynamic optimization methods are compared with a linearly designed baseline configuration. One optimized configuration, designated Ames 7-04, was designed at NASA Ames Research Center using an Euler flow solver, and the other, designated Boeing W27, was designed at Boeing using a full-potential method. The two optimized configurations and the baseline were tested in the NASA Langley Unitary Plan Supersonic Wind Tunnel to evaluate the non-linear design optimization methodologies. In addition, the experimental results are compared with computational predictions for each of the three configurations from the Enter flow solver, AIRPLANE. The computational and experimental results both indicate moderate to substantial performance gains for the optimized configurations over the baseline configuration. The computed performance changes with and without diverters and nacelles were in excellent agreement with experiment for all three models. Comparisons of the computational and experimental cruise drag increments for the optimized configurations relative to the baseline show excellent agreement for the model designed by the Euler method, but poorer comparisons were found for the configuration designed by the full-potential code.

First principles calculation of elastic and magnetic properties of Cr-based full-Heusler alloys

NASA Astrophysics Data System (ADS)

Aly, Samy H.; Shabara, Reham M.

2014-06-01

We present an ab-initio study of the elastic and magnetic properties of Cr-based full-Heusler alloys within the first-principles density functional theory. The lattice constant, magnetic moment, bulk modulus and density of states are calculated using the full-potential nonorthogonal local-orbital minimum basis (FPLO) code in the Generalized Gradient Approximation (GGA) scheme. Only the two alloys Co2CrSi and Fe2CrSi are half-metallic with energy gaps of 0.88 and 0.55 eV in the spin-down channel respectively. We have predicted the metallicity state for Fe2CrSb, Ni2CrIn, Cu2CrIn, and Cu2CrSi alloys. Fe2CrSb shows a strong pressure dependent, e.g. exhibits metallicity at zero pressure and turns into a half-metal at P≥10 GPa. The total and partial magnetic moments of these alloys were studied under higher pressure, e.g. in Co2CrIn, the total magnetic moment is almost unchanged under higher pressure up to 500 GPa.

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.

Partially linearized external models to active-space coupled-cluster through connected hextuple excitations.

PubMed

Xu, Enhua; Ten-No, Seiichiro L

2018-06-05

Partially linearized external models to active-space coupled-cluster through hextuple excitations, for example, CC{SDtqph} L , CCSD{tqph} L , and CCSD{tqph} hyb, are implemented and compared with the full active-space CCSDtqph. The computational scaling of CCSDtqph coincides with that for the standard coupled-cluster singles and doubles (CCSD), yet with a much large prefactor. The approximate schemes to linearize the external excitations higher than doubles are significantly cheaper than the full CCSDtqph model. These models are applied to investigate the bond dissociation energies of diatomic molecules (HF, F 2 , CuH, and CuF), and the potential energy surfaces of the bond dissociation processes of HF, CuH, H 2 O, and C 2 H 4 . Among the approximate models, CCSD{tqph} hyb provides very accurate descriptions compared with CCSDtqph for all of the tested systems. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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.

Semistrict higher gauge theory

NASA Astrophysics Data System (ADS)

Jurčo, Branislav; Sämann, Christian; Wolf, Martin

2015-04-01

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

Simple Emergent Power Spectra from Complex Inflationary Physics

NASA Astrophysics Data System (ADS)

Dias, Mafalda; Frazer, Jonathan; Marsh, M. C. David

2016-09-01

We construct ensembles of random scalar potentials for Nf-interacting scalar fields using nonequilibrium random matrix theory, and use these to study the generation of observables during small-field inflation. For Nf=O (few ), these heavily featured scalar potentials give rise to power spectra that are highly nonlinear, at odds with observations. For Nf≫1 , the superhorizon evolution of the perturbations is generically substantial, yet the power spectra simplify considerably and become more predictive, with most realizations being well approximated by a linear power spectrum. This provides proof of principle that complex inflationary physics can give rise to simple emergent power spectra. We explain how these results can be understood in terms of large Nf universality of random matrix theory.

Simple Emergent Power Spectra from Complex Inflationary Physics.

PubMed

Dias, Mafalda; Frazer, Jonathan; Marsh, M C David

2016-09-30

We construct ensembles of random scalar potentials for N_{f}-interacting scalar fields using nonequilibrium random matrix theory, and use these to study the generation of observables during small-field inflation. For N_{f}=O(few), these heavily featured scalar potentials give rise to power spectra that are highly nonlinear, at odds with observations. For N_{f}≫1, the superhorizon evolution of the perturbations is generically substantial, yet the power spectra simplify considerably and become more predictive, with most realizations being well approximated by a linear power spectrum. This provides proof of principle that complex inflationary physics can give rise to simple emergent power spectra. We explain how these results can be understood in terms of large N_{f} universality of random matrix theory.

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.

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.

Effects of external magnetic field and out-of-plane strain on magneto-optical Kerr spectra in CrI3 monolayer.

PubMed

Guo, Guanxing; Bi, Gang; Cai, Chunfeng; Wu, Huizhen

2018-07-18

Magnetic semiconductors based on two-dimensional (2D) crystals have attracted attention owing to their intrinsic ferromagnetism and have potential for spintronic devices. Here, full-potential linearized augmented plane wave plus local orbitals method is used to explore the structural, electronic, magnetic, and magneto-optical properties of CrI 3 monolayer. Our first-principles calculations show that CrI 3 monolayer is a ferromagnetic indirect semiconductor with spin-up and spin-down band gaps of 1.23 and 1.90 eV, respectively, and a magnetic moment of 2.93 [Formula: see text] per Cr atom. Based on the macroscopic linear response theory, we systematically study the influences of external magnetic field and out-of-plane strain on the magneto-optical Kerr effect spectra in CrI 3 monolayer. The Kerr rotation of CrI 3 monolayer at 1.96 eV photon energy is [Formula: see text], which is consistent with the recent experiments. We find that the Kerr rotation reaches its maximum when the external magnetic field is perpendicular to CrI 3 plane, while it is almost zero on turning the magnetic field in the plane. This result as well as the sizable magnetocrystalline anisotropy energy (MAE) of 0.79 meV verifies that CrI 3 monolayer has a strong magnetic anisotropy with an out-of-plane easy axis. Further, applying out-of-plane compressive and tensile strain upon CrI 3 monolayer, we observe a redshift of the Kerr rotation spectra with the increase of the strain and the peak values of the Kerr rotation increase correspondingly. The rich electronic and magnetic properties, especially the magneto-optical spectra, render CrI 3 monolayer a promising 2D magnetic material for applications from sensing to data storage.

A Guided Tour of Mathematical Methods

NASA Astrophysics Data System (ADS)

Snieder, Roel

2009-04-01

1. Introduction; 2. Dimensional analysis; 3. Power series; 4. Spherical and cylindrical co-ordinates; 5. The gradient; 6. The divergence of a vector field; 7. The curl of a vector field; 8. The theorem of Gauss; 9. The theorem of Stokes; 10. The Laplacian; 11. Conservation laws; 12. Scale analysis; 13. Linear algebra; 14. The Dirac delta function; 15. Fourier analysis; 16. Analytic functions; 17. Complex integration; 18. Green's functions: principles; 19. Green's functions: examples; 20. Normal modes; 21. Potential theory; 22. Cartesian tensors; 23. Perturbation theory; 24. Asymptotic evaluation of integrals; 25. Variational calculus; 26. Epilogue, on power and knowledge; References.

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).

Application of a Novel Grey Self-Memory Coupling Model to Forecast the Incidence Rates of Two Notifiable Diseases in China: Dysentery and Gonorrhea

PubMed Central

Guo, Xiaojun; Liu, Sifeng; Wu, Lifeng; Tang, Lingling

2014-01-01

Objective In this study, a novel grey self-memory coupling model was developed to forecast the incidence rates of two notifiable infectious diseases (dysentery and gonorrhea); the effectiveness and applicability of this model was assessed based on its ability to predict the epidemiological trend of infectious diseases in China. Methods The linear model, the conventional GM(1,1) model and the GM(1,1) model with self-memory principle (SMGM(1,1) model) were used to predict the incidence rates of the two notifiable infectious diseases based on statistical incidence data. Both simulation accuracy and prediction accuracy were assessed to compare the predictive performances of the three models. The best-fit model was applied to predict future incidence rates. Results Simulation results show that the SMGM(1,1) model can take full advantage of the systematic multi-time historical data and possesses superior predictive performance compared with the linear model and the conventional GM(1,1) model. By applying the novel SMGM(1,1) model, we obtained the possible incidence rates of the two representative notifiable infectious diseases in China. Conclusion The disadvantages of the conventional grey prediction model, such as sensitivity to initial value, can be overcome by the self-memory principle. The novel grey self-memory coupling model can predict the incidence rates of infectious diseases more accurately than the conventional model, and may provide useful references for making decisions involving infectious disease prevention and control. PMID:25546054

Application of a novel grey self-memory coupling model to forecast the incidence rates of two notifiable diseases in China: dysentery and gonorrhea.

PubMed

Guo, Xiaojun; Liu, Sifeng; Wu, Lifeng; Tang, Lingling

2014-01-01

In this study, a novel grey self-memory coupling model was developed to forecast the incidence rates of two notifiable infectious diseases (dysentery and gonorrhea); the effectiveness and applicability of this model was assessed based on its ability to predict the epidemiological trend of infectious diseases in China. The linear model, the conventional GM(1,1) model and the GM(1,1) model with self-memory principle (SMGM(1,1) model) were used to predict the incidence rates of the two notifiable infectious diseases based on statistical incidence data. Both simulation accuracy and prediction accuracy were assessed to compare the predictive performances of the three models. The best-fit model was applied to predict future incidence rates. Simulation results show that the SMGM(1,1) model can take full advantage of the systematic multi-time historical data and possesses superior predictive performance compared with the linear model and the conventional GM(1,1) model. By applying the novel SMGM(1,1) model, we obtained the possible incidence rates of the two representative notifiable infectious diseases in China. The disadvantages of the conventional grey prediction model, such as sensitivity to initial value, can be overcome by the self-memory principle. The novel grey self-memory coupling model can predict the incidence rates of infectious diseases more accurately than the conventional model, and may provide useful references for making decisions involving infectious disease prevention and control.

Goals, Principles, and Practices for Community-Based Adult Education through the Lens of a Hatcher-Assagioli Synthesis

ERIC Educational Resources Information Center

Ayvazian, Andrea S.

2012-01-01

This study examines how adult education can facilitate learning towards the full realization of human potential. It synthesizes two theories of human development, and applies this to the practice of community-based adult education carried out by trained facilitators who do not have formal degrees in the field of mental health. The first part of…

Optically simulating a quantum associative memory

NASA Astrophysics Data System (ADS)

Howell, John C.; Yeazell, John A.; Ventura, Dan

2000-10-01

This paper discusses the realization of a quantum associative memory using linear integrated optics. An associative memory produces a full pattern of bits when presented with only a partial pattern. Quantum computers have the potential to store large numbers of patterns and hence have the ability to far surpass any classical neural-network realization of an associative memory. In this work two three-qubit associative memories will be discussed using linear integrated optics. In addition, corrupted, invented and degenerate memories are discussed.

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

Electronic and optical response of Cr-doped MoSe2 and WSe2: Compton measurements and first-principles strategies

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Heda, N. L.; Jani, A. R.; Ahuja, B. L.

2017-08-01

In this paper, we present energy bands, density of states and Mulliken's population (MP) data using the linear combination of atomic orbitals (LCAO) method. To compare the theoretical momentum densities, we have also employed 100 mCi 241Am Compton spectrometer to measure the Compton profiles of Cr0.5X0.5Se2 (X=Mo and W). The experimental Compton data have been used to check the performance of various exchange and correlation energies for the present mixed dichalcogenides within the LCAO scheme. It is seen that CPs based on the hybridization of Hartree-Fock and density functional theory give a better agreement with the experimental data than other schemes employed in the present investigations. All theoretical approximations show an indirect band gap between the Γ and K points of the Brillouin zone. Further, equal-valence-electron-density scaled experimental data predict a more ionic character in Cr0.5W0.5Se2 than in Cr0.5Mo0.5Se2, which is in tune with our MP data. Going beyond the computation of electronic properties using LCAO, we have also reported accurate electronic and optical properties using the modified Becke-Johnson (mBJ) potential within the full potential augmented plane wave (FP-LAPW) method. Optical properties computed using the FP-LAPW-mBJ method show the feasibility of using both the mixed dichalcogenides in photovoltaic devices.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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.

Full three-body problem in effective-field-theory models of gravity

NASA Astrophysics Data System (ADS)

Battista, Emmanuele; Esposito, Giampiero

2014-10-01

Recent work in the literature has studied the restricted three-body problem within the framework of effective-field-theory models of gravity. This paper extends such a program by considering the full three-body problem, when the Newtonian potential is replaced by a more general central potential which depends on the mutual separations of the three bodies. The general form of the equations of motion is written down, and they are studied when the interaction potential reduces to the quantum-corrected central potential considered recently in the literature. A recursive algorithm is found for solving the associated variational equations, which describe small departures from given periodic solutions of the equations of motion. Our scheme involves repeated application of a 2×2 matrix of first-order linear differential operators.

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.

A Well-Posed, Objective and Dynamic Two-Fluid Model

NASA Astrophysics Data System (ADS)

Chetty, Krishna; Vaidheeswaran, Avinash; Sharma, Subash; Clausse, Alejandro; Lopez de Bertodano, Martin

The transition from dispersed to clustered bubbly flows due to wake entrainment is analyzed with a well-posed and objective one-dimensional (1-D) Two-Fluid Model, derived from variational principles. Modeling the wake entrainment force using the variational technique requires formulation of the inertial coupling coefficient, which defines the kinetic coupling between the phases. The kinetic coupling between a pair of bubbles and the liquid is obtained from potential flow over two-spheres and the results are validated by comparing the virtual mass coefficients with existing literature. The two-body interaction kinetic coupling is then extended to a lumped parameter model for viscous flow over two cylindrical bubbles, to get the Two-Fluid Model for wake entrainment. Linear stability analyses comprising the characteristics and the dispersion relation and non-linear numerical simulations are performed with the 1-D variational Two-Fluid Model to demonstrate the wake entrainment instability leading to clustering of bubbles. Finally, the wavelengths, amplitudes and propagation velocities of the void waves from non-linear simulations are compared with the experimental data.

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…

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…

Approximate similarity principle for a full-scale STOVL ejector

NASA Astrophysics Data System (ADS)

Barankiewicz, Wendy S.; Perusek, Gail P.; Ibrahim, Mounir B.

1994-03-01

Full-scale ejector experiments are expensive and difficult to implement at engine exhaust temperatures. For this reason the utility of using similarity principles, in particular the Munk and prim principle for isentropic flow, was explored. Static performance test data for a full-scale thrust augmenting ejector were analyzed for primary flow temperature up to 1560 R. At different primary temperatures, exit pressure contours were compared for similarity. A nondimensional flow parameter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments. Under the assumption that an appropriate similarity principle can be established, properly chosen performance parameters were found to be similar for both flow and cold flow model tests.

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.

Pump-dump iterative squeezing of vibrational wave packets.

PubMed

Chang, Bo Y; Sola, Ignacio R

2005-12-22

The free motion of a nonstationary vibrational wave packet in an electronic potential is a source of interesting quantum properties. In this work we propose an iterative scheme that allows continuous stretching and squeezing of a wave packet in the ground or in an excited electronic state, by switching the wave function between both potentials with pi pulses at certain times. Using a simple model of displaced harmonic oscillators and delta pulses, we derive the analytical solution and the conditions for its possible implementation and optimization in different molecules and electronic states. We show that the main constraining parameter is the pulse bandwidth. Although in principle the degree of squeezing (or stretching) is not bounded, the physical resources increase quadratically with the number of iterations, while the achieved squeezing only increases linearly.

Multiblob coarse-graining for mixtures of long polymers and soft colloids

NASA Astrophysics Data System (ADS)

Locatelli, Emanuele; Capone, Barbara; Likos, Christos N.

2016-11-01

Soft nanocomposites represent both a theoretical and an experimental challenge due to the high number of the microscopic constituents that strongly influence the behaviour of the systems. An effective theoretical description of such systems invokes a reduction of the degrees of freedom to be analysed, hence requiring the introduction of an efficient, quantitative, coarse-grained description. We here report on a novel coarse graining approach based on a set of transferable potentials that quantitatively reproduces properties of mixtures of linear and star-shaped homopolymeric nanocomposites. By renormalizing groups of monomers into a single effective potential between a f-functional star polymer and an homopolymer of length N0, and through a scaling argument, it will be shown how a substantial reduction of the to degrees of freedom allows for a full quantitative description of the system. Our methodology is tested upon full monomer simulations for systems of different molecular weight, proving its full predictive potential.

Experimental investigation of the no-signalling principle in parity-time symmetric theory using an open quantum system

NASA Astrophysics Data System (ADS)

Tang, Jian-Shun; Wang, Yi-Tao; Yu, Shang; He, De-Yong; Xu, Jin-Shi; Liu, Bi-Heng; Chen, Geng; Sun, Yong-Nan; Sun, Kai; Han, Yong-Jian; Li, Chuan-Feng; Guo, Guang-Can

2016-10-01

The experimental progress achieved in parity-time () symmetry in classical optics is the most important accomplishment in the past decade and stimulates many new applications, such as unidirectional light transport and single-mode lasers. However, in the quantum regime, some controversial effects are proposed for -symmetric theory, for example, the potential violation of the no-signalling principle. It is therefore important to understand whether -symmetric theory is consistent with well-established principles. Here, we experimentally study this no-signalling problem related to the -symmetric theory using two space-like separated entangled photons, with one of them passing through a post-selected quantum gate, which effectively simulates a -symmetric evolution. Our results suggest that the superluminal information transmission can be simulated when the successfully -symmetrically evolved subspace is solely considered. However, considering this subspace is only a part of the full Hermitian system, additional information regarding whether the -symmetric evolution is successful is necessary, which transmits to the receiver at maximally light speed, maintaining the no-signalling principle.

Experimental investigation of the no-signalling principle in parity-time symmetric theory using an open quantum system

NASA Astrophysics Data System (ADS)

Tang, Jian-Shun; Wang, Yi-Tao; Han, Yong-Jian; Li, Chuan-Feng; Guo, Guang-Can

The experimental progress achieved in parity-time (PT) symmetry in classical optics is the most important accomplishment in the past decade and stimulates many new applications, such as unidirectional light transport and single-mode lasers. However, in the quantum regime, some controversial effects are proposed for PT-symmetric theory, for example, the potential violation of the no-signalling principle. It is therefore important to understand whether PT-symmetric theory is consistent with well-established principles. Here, we experimentally study this no-signalling problem related to the PT-symmetric theory using two space-like separated entangled photons, with one of them passing through a post-selected quantum gate, which effectively simulates a PT-symmetric evolution. Our results suggest that the superluminal information transmission can be simulated when the successfully PT-symmetrically evolved subspace is solely considered. However, considering this subspace is only a part of the full Hermitian system, additional information regarding whether the PT-symmetric evolution is successful is necessary, which transmits to the receiver at maximally light speed, maintaining the no-signalling principle.

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

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

NASA Astrophysics Data System (ADS)

Zhang, Yong; Liu, Wen; Niu, Hanben

2008-01-01

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

Analysis of geometric phase effects in the quantum-classical Liouville formalism.

PubMed

Ryabinkin, Ilya G; Hsieh, Chang-Yu; Kapral, Raymond; Izmaylov, Artur F

2014-02-28

We analyze two approaches to the quantum-classical Liouville (QCL) formalism that differ in the order of two operations: Wigner transformation and projection onto adiabatic electronic states. The analysis is carried out on a two-dimensional linear vibronic model where geometric phase (GP) effects arising from a conical intersection profoundly affect nuclear dynamics. We find that the Wigner-then-Adiabatic (WA) QCL approach captures GP effects, whereas the Adiabatic-then-Wigner (AW) QCL approach does not. Moreover, the Wigner transform in AW-QCL leads to an ill-defined Fourier transform of double-valued functions. The double-valued character of these functions stems from the nontrivial GP of adiabatic electronic states in the presence of a conical intersection. In contrast, WA-QCL avoids this issue by starting with the Wigner transform of single-valued quantities of the full problem. As a consequence, GP effects in WA-QCL can be associated with a dynamical term in the corresponding equation of motion. Since the WA-QCL approach uses solely the adiabatic potentials and non-adiabatic derivative couplings as an input, our results indicate that WA-QCL can capture GP effects in two-state crossing problems using first-principles electronic structure calculations without prior diabatization or introduction of explicit phase factors.

Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study

NASA Astrophysics Data System (ADS)

Rajabi, Kh; Ahmadian, F.

2018-03-01

On the basis of the full-potential linearized augmented plane wave (FPLAPW) method within density functional theory (DFT), electronic structure and magnetic properties of Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn) were investigated. The negative values of formation energy showed that these compounds can be experimentally synthesized. Results showed that in all compounds, AlCu2Mn-type structure was the most favorable one. The NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys were HM ferromagnets except NaScO2 (in both structures which were nonmagnetic semiconductors) and NaVO2 (in AlCu2Mn-type structure which was a magnetic semiconductor). The origin of half-metallicity was also verified in HM alloys. NaCrO2 and NaVO2 alloys had higher half-metallic band gaps in comparison with Heusler alloys including and excluding transition metals. The total magnetic moments of HM NaTO2 (T = Ti, V, Cr, and Mn) alloys obeyed Slater-Pauling rule (Mtot = Ztot-12). Among NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys, NaCrO2 had the highest robustness of half-metallicity with variation of lattice constant in both structures.

Jahn-Teller transition in TiF3 investigated using density-functional theory

NASA Astrophysics Data System (ADS)

Perebeinos, Vasili; Vogt, Tom

2004-03-01

We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

Analysis of geometric phase effects in the quantum-classical Liouville formalism

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

Ryabinkin, Ilya G.; Izmaylov, Artur F.; Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6

2014-02-28

We analyze two approaches to the quantum-classical Liouville (QCL) formalism that differ in the order of two operations: Wigner transformation and projection onto adiabatic electronic states. The analysis is carried out on a two-dimensional linear vibronic model where geometric phase (GP) effects arising from a conical intersection profoundly affect nuclear dynamics. We find that the Wigner-then-Adiabatic (WA) QCL approach captures GP effects, whereas the Adiabatic-then-Wigner (AW) QCL approach does not. Moreover, the Wigner transform in AW-QCL leads to an ill-defined Fourier transform of double-valued functions. The double-valued character of these functions stems from the nontrivial GP of adiabatic electronic statesmore » in the presence of a conical intersection. In contrast, WA-QCL avoids this issue by starting with the Wigner transform of single-valued quantities of the full problem. As a consequence, GP effects in WA-QCL can be associated with a dynamical term in the corresponding equation of motion. Since the WA-QCL approach uses solely the adiabatic potentials and non-adiabatic derivative couplings as an input, our results indicate that WA-QCL can capture GP effects in two-state crossing problems using first-principles electronic structure calculations without prior diabatization or introduction of explicit phase factors.« less

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

NASA Astrophysics Data System (ADS)

Thompson, A. P.; Swiler, L. P.; Trott, C. R.; Foiles, S. M.; Tucker, G. J.

2015-03-01

We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

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…

Radiosurgery with photons or protons for benign and malignant tumours of the skull base: a review.

PubMed

Amichetti, Maurizio; Amelio, Dante; Minniti, Giuseppe

2012-12-14

Stereotactic radiosurgery (SRS) is an important treatment option for intracranial lesions. Many studies have shown the effectiveness of photon-SRS for the treatment of skull base (SB) tumours; however, limited data are available for proton-SRS.Several photon-SRS techniques, including Gamma Knife, modified linear accelerators (Linac) and CyberKnife, have been developed and several studies have compared treatment plan characteristics between protons and photons.The principles of classical radiobiology are similar for protons and photons even though they differ in terms of physical properties and interaction with matter resulting in different dose distributions.Protons have special characteristics that allow normal tissues to be spared better than with the use of photons, although their potential clinical superiority remains to be demonstrated.A critical analysis of the fundamental radiobiological principles, dosimetric characteristics, clinical results, and toxicity of proton- and photon-SRS for SB tumours is provided and discussed with an attempt of defining the advantages and limits of each radiosurgical technique.

Radiosurgery with photons or protons for benign and malignant tumours of the skull base: a review

PubMed Central

2012-01-01

Stereotactic radiosurgery (SRS) is an important treatment option for intracranial lesions. Many studies have shown the effectiveness of photon-SRS for the treatment of skull base (SB) tumours; however, limited data are available for proton-SRS. Several photon-SRS techniques, including Gamma Knife, modified linear accelerators (Linac) and CyberKnife, have been developed and several studies have compared treatment plan characteristics between protons and photons. The principles of classical radiobiology are similar for protons and photons even though they differ in terms of physical properties and interaction with matter resulting in different dose distributions. Protons have special characteristics that allow normal tissues to be spared better than with the use of photons, although their potential clinical superiority remains to be demonstrated. A critical analysis of the fundamental radiobiological principles, dosimetric characteristics, clinical results, and toxicity of proton- and photon-SRS for SB tumours is provided and discussed with an attempt of defining the advantages and limits of each radiosurgical technique. PMID:23241206

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

NASA Astrophysics Data System (ADS)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

2018-05-01

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

New Signal Readout Principle for Solid-Contact Ion-Selective Electrodes.

PubMed

Vanamo, Ulriika; Hupa, Elisa; Yrjänä, Ville; Bobacka, Johan

2016-04-19

A novel approach to signal transduction concerning solid-contact ion-selective electrodes (SC-ISE) with a conducting polymer (CP) as the solid contact is investigated. The method presented here is based on constant potential coulometry, where the potential of the SC-ISE vs the reference electrode is kept constant using a potentiostat. The change in the potential at the interface between the ion-selective membrane (ISM) and the sample solution, due to the change in the activity of the primary ion, is compensated with a corresponding but opposite change in the potential of the CP solid contact. This enforced change in the potential of the solid contact results in a transient reducing/oxidizing current flow through the SC-ISE. By measuring and integrating the current needed to transfer the CP to a new state of equilibrium, the total cumulated charge that is linearly proportional to the change of the logarithm of the primary ion activity is obtained. In this work, different thicknesses of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with poly(styrenesulfonate) (PSS) were used as solid contact. Also, coated wire electrodes (CWEs) were included in the study to show the general validity of the new approach. The ISM employed was selective for K(+) ions, and the selectivity of the membrane under implementation of the presented transduction mechanism was confirmed by measurements performed with a constant background concentration of Na(+) ions. A unique feature of this signal readout principle is that it allows amplification of the analytical signal by increasing the capacitance (film thickness) of the solid contact of the SC-ISE.

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

Kuzmina, L.K.

The research deals with different aspects of mathematical modelling and the analysis of complex dynamic non-linear systems as a consequence of applied problems in mechanics (in particular those for gyrosystems, for stabilization and orientation systems, control systems of movable objects, including the aviation and aerospace systems) Non-linearity, multi-connectedness and high dimensionness of dynamical problems, that occur at the initial full statement lead to the need of the problem narrowing, and of the decomposition of the full model, but with safe-keeping of main properties and of qualitative equivalence. The elaboration of regular methods for modelling problems in dynamics, the generalization ofmore » reduction principle are the main aims of the investigations. Here, uniform methodology, based on Lyapunov`s methods, founded by N.G.Ohetayev, is developed. The objects of the investigations are considered with exclusive positions, as systems of singularly perturbed class, treated as ones with singular parametrical perturbations. It is the natural extension of the statements of N.G.Chetayev and P.A.Kuzmin for parametrical stability. In paper the systematical procedures for construction of correct simplified models (comparison ones) are developed, the validity conditions of the transition are determined the appraisals are received, the regular algorithms of engineering level are obtained. Applicabilitelly to the stabilization and orientation systems with the gyroscopic controlling subsystems, these methods enable to build the hierarchical sequence of admissible simplified models; to determine the conditions of their correctness.« less

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.

Local numerical modelling of ultrasonic guided waves in linear and nonlinear media

NASA Astrophysics Data System (ADS)

Packo, Pawel; Radecki, Rafal; Kijanka, Piotr; Staszewski, Wieslaw J.; Uhl, Tadeusz; Leamy, Michael J.

2017-04-01

Nonlinear ultrasonic techniques provide improved damage sensitivity compared to linear approaches. The combination of attractive properties of guided waves, such as Lamb waves, with unique features of higher harmonic generation provides great potential for characterization of incipient damage, particularly in plate-like structures. Nonlinear ultrasonic structural health monitoring techniques use interrogation signals at frequencies other than the excitation frequency to detect changes in structural integrity. Signal processing techniques used in non-destructive evaluation are frequently supported by modeling and numerical simulations in order to facilitate problem solution. This paper discusses known and newly-developed local computational strategies for simulating elastic waves, and attempts characterization of their numerical properties in the context of linear and nonlinear media. A hybrid numerical approach combining advantages of the Local Interaction Simulation Approach (LISA) and Cellular Automata for Elastodynamics (CAFE) is proposed for unique treatment of arbitrary strain-stress relations. The iteration equations of the method are derived directly from physical principles employing stress and displacement continuity, leading to an accurate description of the propagation in arbitrarily complex media. Numerical analysis of guided wave propagation, based on the newly developed hybrid approach, is presented and discussed in the paper for linear and nonlinear media. Comparisons to Finite Elements (FE) are also discussed.

A Guided Tour of Mathematical Methods for the Physical Sciences

NASA Astrophysics Data System (ADS)

Snieder, Roel; van Wijk, Kasper

2015-05-01

1. Introduction; 2. Dimensional analysis; 3. Power series; 4. Spherical and cylindrical coordinates; 5. Gradient; 6. Divergence of a vector field; 7. Curl of a vector field; 8. Theorem of Gauss; 9. Theorem of Stokes; 10. The Laplacian; 11. Scale analysis; 12. Linear algebra; 13. Dirac delta function; 14. Fourier analysis; 15. Analytic functions; 16. Complex integration; 17. Green's functions: principles; 18. Green's functions: examples; 19. Normal modes; 20. Potential-field theory; 21. Probability and statistics; 22. Inverse problems; 23. Perturbation theory; 24. Asymptotic evaluation of integrals; 25. Conservation laws; 26. Cartesian tensors; 27. Variational calculus; 28. Epilogue on power and knowledge.

Spectroscopic optical coherence tomography based on wavelength de-multiplexing and smart pixel array detection

NASA Astrophysics Data System (ADS)

Laubscher, Markus; Bourquin, Stéphane; Froehly, Luc; Karamata, Boris; Lasser, Theo

2004-07-01

Current spectroscopic optical coherence tomography (OCT) methods rely on a posteriori numerical calculation. We present an experimental alternative for accessing spectroscopic information in OCT without post-processing based on wavelength de-multiplexing and parallel detection using a diffraction grating and a smart pixel detector array. Both a conventional A-scan with high axial resolution and the spectrally resolved measurement are acquired simultaneously. A proof-of-principle demonstration is given on a dynamically changing absorbing sample. The method's potential for fast spectroscopic OCT imaging is discussed. The spectral measurements obtained with this approach are insensitive to scan non-linearities or sample movements.

Methane production and hydrolysis kinetics in the anaerobic degradation of wastewater screenings.

PubMed

Cadavid-Rodríguez, L S; Horan, N

2013-01-01

Anaerobic biodegradability and hydrolysis rates of wastewater screenings were determined using the biochemical methane potential test at 37 °C. The extent and rate of screenings conversion to methane of this complex and particulate substrate were investigated and since two stages of hydrolysis were identified, corresponding to the different types of materials in screenings, a linear and non-linear model was used. No accumulation of intermediary products was observed and so it was possible to use the methane production rate and a linear model to estimate the hydrolysis rate in the first phase of hydrolysis. The measured values of 0.061-0.127 d(-1) are in the range reported for other comparable organic wastes. It was also observed that the inoculum-to-substrate ratio has a large impact on methane production rate of screenings. The difference in biodegradation rates from the materials in screenings and the overall hydrolysis could be represented by the modified Gompertz non-linear model which was able to describe the methane production rate of screenings with a high confidence. Screenings were found to have 52% biodegradability on average and this shows the potential for volatile solids destruction. A two-stage process with an improved hydrolysis rate is proposed to ensure that the full potential of the material is exploited.

The Utilization of the Seven Principles for Good Practices of Full-Time and Adjunct Faculty in Teaching Health & Science in Community Colleges

ERIC Educational Resources Information Center

Musaitif, Linda M.

2013-01-01

Purpose: The purpose of this study was to determine the degree to which undergraduate full-time and adjunct faculty members in the health and science programs at community colleges in Southern California utilize the seven principles of good practice as measured by the Faculty Inventory of the Seven Principles for Good Practice in Undergraduate…

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

Cross-verification of the GENE and XGC codes in preparation for their coupling

NASA Astrophysics Data System (ADS)

Jenko, Frank; Merlo, Gabriele; Bhattacharjee, Amitava; Chang, Cs; Dominski, Julien; Ku, Seunghoe; Parker, Scott; Lanti, Emmanuel

2017-10-01

A high-fidelity Whole Device Model (WDM) of a magnetically confined plasma is a crucial tool for planning and optimizing the design of future fusion reactors, including ITER. Aiming at building such a tool, in the framework of the Exascale Computing Project (ECP) the two existing gyrokinetic codes GENE (Eulerian delta-f) and XGC (PIC full-f) will be coupled, thus enabling to carry out first principle kinetic WDM simulations. In preparation for this ultimate goal, a benchmark between the two codes is carried out looking at ITG modes in the adiabatic electron limit. This verification exercise is also joined by the global Lagrangian PIC code ORB5. Linear and nonlinear comparisons have been carried out, neglecting for simplicity collisions and sources. A very good agreement is recovered on frequency, growth rate and mode structure of linear modes. A similarly excellent agreement is also observed comparing the evolution of the heat flux and of the background temperature profile during nonlinear simulations. Work supported by the US DOE under the Exascale Computing Project (17-SC-20-SC).

Spectral imaging: principles and applications.

PubMed

Garini, Yuval; Young, Ian T; McNamara, George

2006-08-01

Spectral imaging extends the capabilities of biological and clinical studies to simultaneously study multiple features such as organelles and proteins qualitatively and quantitatively. Spectral imaging combines two well-known scientific methodologies, namely spectroscopy and imaging, to provide a new advantageous tool. The need to measure the spectrum at each point of the image requires combining dispersive optics with the more common imaging equipment, and introduces constrains as well. The principles of spectral imaging and a few representative applications are described. Spectral imaging analysis is necessary because the complex data structure cannot be analyzed visually. A few of the algorithms are discussed with emphasis on the usage for different experimental modes (fluorescence and bright field). Finally, spectral imaging, like any method, should be evaluated in light of its advantages to specific applications, a selection of which is described. Spectral imaging is a relatively new technique and its full potential is yet to be exploited. Nevertheless, several applications have already shown its potential. (c) 2006 International Society for Analytical Cytology.

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

NASA Astrophysics Data System (ADS)

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

1988-03-01

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

"We need our own food, to grow our own veggies…" Remote Aboriginal food gardens in the Top End of Australia's Northern Territory.

PubMed

Hume, Andrew; O'Dea, Kerin; Brimblecombe, Julie

2013-10-01

Remote Aboriginal community gardens (gardens) frequently operate below their full potential. A set of gardening sustainability principles may improve their planning, operation and long-term sustainability. This paper aims to document the principles of sustainability of non-profit remote Aboriginal community gardens in the Top End of the Northern Territory. Throughout 2011, gardens in the Top End of the Northern Territory were visited. Interviews and observational data were used to explore the principles of garden sustainability with participants. Subsequent iterative thematic analysis informed development of a set of gardening sustainability principles. Principles of sustainability included effective garden planning; community autonomy, consultation and engagement; growing community vetted crops; employing long-term, effective, culturally sensitive managers; long-term, transparent funding organisations and cycles; garden integration into existing food supply chains; culturally appropriate employment arrangements; and physical aspects of successful gardening. This work uniquely consults gardeners, managers and Aboriginal and non-Aboriginal people of both genders in the largest reported study of its type, resulting in new and expanded findings, particularly including new social factors for gardening success. Expanding the understanding of what makes gardens work to include the important social factors identified here may have merit. © 2013 The Authors. ANZJPH © 2013 Public Health Association of Australia.

Linear or linearizable first-order delay ordinary differential equations and their Lie point symmetries

NASA Astrophysics Data System (ADS)

Dorodnitsyn, Vladimir A.; Kozlov, Roman; Meleshko, Sergey V.; Winternitz, Pavel

2018-05-01

A recent article was devoted to an analysis of the symmetry properties of a class of first-order delay ordinary differential systems (DODSs). Here we concentrate on linear DODSs, which have infinite-dimensional Lie point symmetry groups due to the linear superposition principle. Their symmetry algebra always contains a two-dimensional subalgebra realized by linearly connected vector fields. We identify all classes of linear first-order DODSs that have additional symmetries, not due to linearity alone, and we present representatives of each class. These additional symmetries are then used to construct exact analytical particular solutions using symmetry reduction.

Constant-roll (quasi-)linear inflation

NASA Astrophysics Data System (ADS)

Karam, A.; Marzola, L.; Pappas, T.; Racioppi, A.; Tamvakis, K.

2018-05-01

In constant-roll inflation, the scalar field that drives the accelerated expansion of the Universe is rolling down its potential at a constant rate. Within this framework, we highlight the relations between the Hubble slow-roll parameters and the potential ones, studying in detail the case of a single-field Coleman-Weinberg model characterised by a non-minimal coupling of the inflaton to gravity. With respect to the exact constant-roll predictions, we find that assuming an approximate slow-roll behaviour yields a difference of Δ r = 0.001 in the tensor-to-scalar ratio prediction. Such a discrepancy is in principle testable by future satellite missions. As for the scalar spectral index ns, we find that the existing 2-σ bound constrains the value of the non-minimal coupling to ξphi ~ 0.29–0.31 in the model under consideration.

Proton transfer from water to ketyl radical anion: Assessment of critical size of hydrated cluster and free energy barrier in solution from first principles simulations

NASA Astrophysics Data System (ADS)

Biswas, Sohag; Dasgupta, Teesta; Mallik, Bhabani S.

2016-09-01

We present the reactivity of an organic intermediate by studying the proton transfer process from water to ketyl radical anion using gas phase electronic structure calculations and the metadynamics method based first principles molecular dynamics (FPMD) simulations. Our results indicate that during the micro solvation of anion by water molecules systematically, the presence of minimum three water molecules in the gas phase cluster is sufficient to observe the proton transfer event. The analysis of trajectories obtained from initial FPMD simulation of an aqueous solution of the anion does not show any evident of complete transfer of the proton from water. The cooperativity of water molecules and the relatively weak anion-water interaction in liquid state prohibit the full release of the proton. Using biasing potential through first principles metadynamics simulations, we report the observation of proton transfer reaction from water to ketyl radical anion with a barrier height of 16.0 kJ/mol.

Dual and mixed nonsymmetric stress-based variational formulations for coupled thermoelastodynamics with second sound effect

NASA Astrophysics Data System (ADS)

Tóth, Balázs

2018-03-01

Some new dual and mixed variational formulations based on a priori nonsymmetric stresses will be developed for linearly coupled irreversible thermoelastodynamic problems associated with second sound effect according to the Lord-Shulman theory. Having introduced the entropy flux vector instead of the entropy field and defining the dissipation and the relaxation potential as the function of the entropy flux, a seven-field dual and mixed variational formulation will be derived from the complementary Biot-Hamilton-type variational principle, using the Lagrange multiplier method. The momentum-, the displacement- and the infinitesimal rotation vector, and the a priori nonsymmetric stress tensor, the temperature change, the entropy field and its flux vector are considered as the independent field variables of this formulation. In order to handle appropriately the six different groups of temporal prescriptions in the relaxed- and/or the strong form, two variational integrals will be incorporated into the seven-field functional. Then, eliminating the entropy from this formulation through the strong fulfillment of the constitutive relation for the temperature change with the use of the Legendre transformation between the enthalpy and Gibbs potential, a six-field dual and mixed action functional is obtained. As a further development, the elimination of the momentum- and the velocity vector from the six-field principle through the a priori satisfaction of the kinematic equation and the constitutive relation for the momentum vector leads to a five-field variational formulation. These principles are suitable for the transient analyses of the structures exposed to a thermal shock of short temporal domain or a large heat flux.

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

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

Thompson, Aidan P.; Swiler, Laura P.; Trott, Christian R.

2015-03-15

Here, we present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1].more » The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.« less

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

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

Thompson, A.P., E-mail: athomps@sandia.gov; Swiler, L.P., E-mail: lpswile@sandia.gov; Trott, C.R., E-mail: crtrott@sandia.gov

2015-03-15

We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. Themore » SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.« less

Edge-based nonlinear diffusion for finite element approximations of convection-diffusion equations and its relation to algebraic flux-correction schemes.

PubMed

Barrenechea, Gabriel R; Burman, Erik; Karakatsani, Fotini

2017-01-01

For the case of approximation of convection-diffusion equations using piecewise affine continuous finite elements a new edge-based nonlinear diffusion operator is proposed that makes the scheme satisfy a discrete maximum principle. The diffusion operator is shown to be Lipschitz continuous and linearity preserving. Using these properties we provide a full stability and error analysis, which, in the diffusion dominated regime, shows existence, uniqueness and optimal convergence. Then the algebraic flux correction method is recalled and we show that the present method can be interpreted as an algebraic flux correction method for a particular definition of the flux limiters. The performance of the method is illustrated on some numerical test cases in two space dimensions.

On-Line Syntax: Thoughts on the Temporality of Spoken Language

ERIC Educational Resources Information Center

Auer, Peter

2009-01-01

One fundamental difference between spoken and written language has to do with the "linearity" of speaking in time, in that the temporal structure of speaking is inherently the outcome of an interactive process between speaker and listener. But despite the status of "linearity" as one of Saussure's fundamental principles, in practice little more…

Using Cognitive Tutor Software in Learning Linear Algebra Word Concept

ERIC Educational Resources Information Center

Yang, Kai-Ju

2015-01-01

This paper reports on a study of twelve 10th grade students using Cognitive Tutor, a math software program, to learn linear algebra word concept. The study's purpose was to examine whether students' mathematics performance as it is related to using Cognitive Tutor provided evidence to support Koedlinger's (2002) four instructional principles used…

Optimal Estimation of Clock Values and Trends from Finite Data

NASA Technical Reports Server (NTRS)

Greenhall, Charles

2005-01-01

We show how to solve two problems of optimal linear estimation from a finite set of phase data. Clock noise is modeled as a stochastic process with stationary dth increments. The covariance properties of such a process are contained in the generalized autocovariance function (GACV). We set up two principles for optimal estimation: with the help of the GACV, these principles lead to a set of linear equations for the regression coefficients and some auxiliary parameters. The mean square errors of the estimators are easily calculated. The method can be used to check the results of other methods and to find good suboptimal estimators based on a small subset of the available data.

Computation of nonlinear least squares estimator and maximum likelihood using principles in matrix calculus

NASA Astrophysics Data System (ADS)

Mahaboob, B.; Venkateswarlu, B.; Sankar, J. Ravi; Balasiddamuni, P.

2017-11-01

This paper uses matrix calculus techniques to obtain Nonlinear Least Squares Estimator (NLSE), Maximum Likelihood Estimator (MLE) and Linear Pseudo model for nonlinear regression model. David Pollard and Peter Radchenko [1] explained analytic techniques to compute the NLSE. However the present research paper introduces an innovative method to compute the NLSE using principles in multivariate calculus. This study is concerned with very new optimization techniques used to compute MLE and NLSE. Anh [2] derived NLSE and MLE of a heteroscedatistic regression model. Lemcoff [3] discussed a procedure to get linear pseudo model for nonlinear regression model. In this research article a new technique is developed to get the linear pseudo model for nonlinear regression model using multivariate calculus. The linear pseudo model of Edmond Malinvaud [4] has been explained in a very different way in this paper. David Pollard et.al used empirical process techniques to study the asymptotic of the LSE (Least-squares estimation) for the fitting of nonlinear regression function in 2006. In Jae Myung [13] provided a go conceptual for Maximum likelihood estimation in his work “Tutorial on maximum likelihood estimation

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

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

Zech, Alexander; Wesolowski, Tomasz A.; Aquilante, Francesco

2015-10-28

Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles — embedded wave functions are only auxiliary objects used to obtain stationary densities — working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematicalmore » structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities.« less

Laboratory-based geoelectric monitoring of water infiltration in consolidated ground

NASA Astrophysics Data System (ADS)

Yang, Lining; Sun, Qiang; Yang, Haiping

2018-04-01

Infiltration usually plays a significant role in construction failures and transfer of contaminants. Therefore, it is very important to monitor underground water migration. In this study, a soil infiltration experiment was carried out using an indoor model test. The water infiltration characteristics were recorded and analyzed based on the response of the geoelectric field, including the primary field potential, self-potential, excitation current and apparent resistivity. The phreatic water surface and the infiltration velocity were determined. The inversion results were compared with direct observations. The results showed that the changes in the geoelectric field parameters explain the principles of groundwater flow. The infiltration velocity and the phreatic surface can be determined based on the primary field potential response and the excitation current. When the phreatic surface reached the location of the electrodes, the primary field potential and self-potential decreased rapidly whereas the excitation current increased rapidly. The height of the phreatic surface and the infiltration time exhibited a linear relationship for both the observation data and the calculations of the excitation current. The apparent resistivity described the infiltration status in the soil and tracked the phreatic surface accurately.

Atomic-scale friction modulated by potential corrugation in multi-layered graphene materials

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

Zhuang, Chunqiang, E-mail: chunqiang.zhuang@bjut.edu.cn; Liu, Lei

2015-03-21

Friction is an important issue that has to be carefully treated for the fabrication of graphene-based nano-scale devices. So far, the friction mechanism of graphene materials on the atomic scale has not yet been clearly presented. Here, first-principles calculations were employed to unveil the friction behaviors and their atomic-scale mechanism. We found that potential corrugations on sliding surfaces dominate the friction force and the friction anisotropy of graphene materials. Higher friction forces correspond to larger corrugations of potential energy, which are tuned by the number of graphene layers. The friction anisotropy is determined by the regular distributions of potential energy.more » The sliding along a fold-line path (hollow-atop-hollow) has a relatively small potential energy barrier. Thus, the linear sliding observed in macroscopic friction experiments may probably be attributed to the fold-line sliding mode on the atomic scale. These findings can also be extended to other layer-structure materials, such as molybdenum disulfide (MoS{sub 2}) and graphene-like BN sheets.« less

12 CFR 615.5230 - Implementation of cooperative principles.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 6 2010-01-01 2010-01-01 false Implementation of cooperative principles. 615... Implementation of cooperative principles. (a) Voting shareholders of Farm Credit banks and associations shall be accorded full voting rights in accordance with cooperative principles. (1) Each voting shareholder of an...

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

DOE PAGES

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; ...

2018-02-07

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

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

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Use of an approximate similarity principle for the thermal scaling of a full-scale thrust augmenting ejector

NASA Technical Reports Server (NTRS)

Barankiewicz, Wendy S.; Perusek, Gail P.; Ibrahim, Mounir B.

1992-01-01

Full temperature ejector model simulations are expensive, and difficult to implement experimentally. If an approximate similarity principle could be established, properly chosen performance parameters should be similar for both hot and cold flow tests if the initial Mach number and total pressures of the flow field are held constant. Existing ejector data is used to explore the utility of one particular similarity principle; the Munk and Prim similarity principle for isentropic flows. Static performance test data for a full-scale thrust augmenting ejector are analyzed for primary flow temperatures up to 1560 R. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow parameter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments.

Use of an approximate similarity principle for the thermal scaling of a full-scale thrust augmenting ejector

NASA Technical Reports Server (NTRS)

Barankiewicz, Wendy; Perusek, Gail P.; Ibrahim, Mounir

1992-01-01

Full temperature ejector model simulations are expensive, and difficult to implement experimentally. If an approximate similarity principle could be established, properly chosen performance parameters should be similar for both hot and cold flow tests if the initial Mach number and total pressures of the flow field are held constant. Existing ejector data is used to explore the utility of one particular similarity principle; the Munk and Prim similarity principle for isentropic flows. Static performance test data for a full-scale thrust augmenting ejector are analyzed for primary flow temperatures up to 1560 R. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow paramenter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments.

Police Reforms: Identifying The Potential Adverse Impacts And Challenges To Law Enforcement Agencies

DTIC Science & Technology

2017-12-01

their full impact on law enforcement agencies will be known in the coming years not months. The following chapter features three case studies ...and the PERF Guiding Principles. These case studies consider the impacts on agency outputs in terms of proactive officer activity along with some...reforms adopted through NYPD policy and legislative action on the part of the New York City Council. The purpose of these case studies is to

Gain Scheduling for the Orion Launch Abort Vehicle Controller

NASA Technical Reports Server (NTRS)

McNamara, Sara J.; Restrepo, Carolina I.; Madsen, Jennifer M.; Medina, Edgar A.; Proud, Ryan W.; Whitley, Ryan J.

2011-01-01

One of NASAs challenges for the Orion vehicle is the control system design for the Launch Abort Vehicle (LAV), which is required to abort safely at any time during the atmospheric ascent portion of ight. The focus of this paper is the gain design and scheduling process for a controller that covers the wide range of vehicle configurations and flight conditions experienced during the full envelope of potential abort trajectories from the pad to exo-atmospheric flight. Several factors are taken into account in the automation process for tuning the gains including the abort effectors, the environmental changes and the autopilot modes. Gain scheduling is accomplished using a linear quadratic regulator (LQR) approach for the decoupled, simplified linear model throughout the operational envelope in time, altitude and Mach number. The derived gains are then implemented into the full linear model for controller requirement validation. Finally, the gains are tested and evaluated in a non-linear simulation using the vehicles ight software to ensure performance requirements are met. An overview of the LAV controller design and a description of the linear plant models are presented. Examples of the most significant challenges with the automation of the gain tuning process are then discussed. In conclusion, the paper will consider the lessons learned through out the process, especially in regards to automation, and examine the usefulness of the gain scheduling tool and process developed as applicable to non-Orion vehicles.

A linearly-polarized Nd:YVO4/KTP microchip green laser.

PubMed

Jung, C; Yu, B-A; Kim, I-S; Lee, Y L; Yu, N E; Ko, D-K

2009-10-26

We described the principle and the fabrication of a Nd:YVO(4)/KTP microchip for the linearly-polarized green laser and verified its availability by manufacturing and characterizing the green laser using the microchip. Under the driving condition having the modulation frequency of 60 Hz and the duty ratio of 25%, the laser showed the stable linear polarization, the maximum average power of 37 mW, yielding the high electrical-to-optical efficiency of 10.9%.

Resolving Phase Ambiguities in the Calibration of Redundant Interferometric Arrays: Implications for Array Design

DTIC Science & Technology

2016-03-04

summary of the linear algebra involved. As we have seen, the RSC process begins with the interferometric phase measurement β, which due to wrapping will...mentary Divisors) in Section 2 and the following defi- nition of the matrix determinant. This definition is given in many linear algebra texts (see...principle solve for a particular solution of this system by arbitrarily setting two object phases (whose spatial frequencies are not co- linear ) and one

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.

Synchrotron radiation external beam rotational radiotherapy of breast cancer: proof of principle.

PubMed

Di Lillo, Francesca; Mettivier, Giovanni; Castriconi, Roberta; Sarno, Antonio; Stevenson, Andrew W; Hall, Chris J; Häusermann, Daniel; Russo, Paolo

2018-05-01

The principle of rotational summation of the absorbed dose for breast cancer treatment with orthovoltage X-ray beams was proposed by J. Boone in 2012. Here, use of X-ray synchrotron radiation for image guided external beam rotational radiotherapy treatment of breast cancer is proposed. Tumor irradiation occurs with the patient in the prone position hosted on a rotating bed, with her breast hanging from a hole in the bed, which rotates around a vertical axis passing through the tumor site. Horizontal collimation of the X-ray beam provides for whole breast or partial breast irradiation, while vertical translation of the bed and successive rotations allow for irradiation of the full tumor volume, with dose rates which permit also hypofractionated treatments. In this work, which follows a previous preliminary report, results are shown of a full series of measurements on polyethylene and acrylic cylindrical phantoms carried out at the Australian Synchrotron, confirmed by Geant4 Monte Carlo simulations, intended to demonstrate the proof of principle of the technique. Dose measurements were carried out with calibrated ion chambers, radiochromic films and thermoluminescence dosimeters. The photon energy investigated was 60 keV. Image guidance may occur with the transmitted beam for contrast-enhanced breast computed tomography. For a horizontal beam collimation of 1.5 cm and rotation around the central axis of a 14 cm-diameter polyethylene phantom, a periphery-to-center dose ratio of 14% was measured. The simulations showed that under the same conditions the dose ratio decreases with increasing photon energy down to 10% at 175 keV. These values are comparable with those achievable with conventional megavoltage radiotherapy of breast cancer with a medical linear accelerator. Dose painting was demonstrated with two off-center `cancer foci' with 1.3 Gy and 0.6 Gy target doses. The use of a radiosensitizing agent for dose enhancement is foreseen.

Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite { CsMF}3 (M = Be and Mg)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, A.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

2012-12-01

The structural and electronic properties of the cubic fluoroperoveskite { CsBeF}3 and { CsMgF}3 have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that { CsBeF}_{3 } has an indirect bandgap, whereas { CsMgF}3 has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for { CsBeF}3 and { CsMgF}3 compounds are investigated for the first time.

Time-dependent mean-field theory for x-ray near-edge spectroscopy

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Lee, A. J.

2014-02-01

We derive equations of motion for calculating the near-edge x-ray absorption spectrum in molecules and condensed matter, based on a two-determinant approximation and Dirac's variational principle. The theory provides an exact solution for the linear response when the Hamiltonian or energy functional has only diagonal interactions in some basis. We numerically solve the equations to compare with the Mahan-Nozières-De Dominicis theory of the edge singularity in metallic conductors. Our extracted power-law exponents are similar to those of the analytic theory, but are not in quantitative agreement. The calculational method can be readily generalized to treat Kohn-Sham Hamiltonians with electron-electron interactions derived from correlation-exchange potentials.

Numerical Manifold Method for the Forced Vibration of Thin Plates during Bending

PubMed Central

Jun, Ding; Song, Chen; Wei-Bin, Wen; Shao-Ming, Luo; Xia, Huang

2014-01-01

A novel numerical manifold method was derived from the cubic B-spline basis function. The new interpolation function is characterized by high-order coordination at the boundary of a manifold element. The linear elastic-dynamic equation used to solve the bending vibration of thin plates was derived according to the principle of minimum instantaneous potential energy. The method for the initialization of the dynamic equation and its solution process were provided. Moreover, the analysis showed that the calculated stiffness matrix exhibited favorable performance. Numerical results showed that the generalized degrees of freedom were significantly fewer and that the calculation accuracy was higher for the manifold method than for the conventional finite element method. PMID:24883403

A mathematical model for the deformation of the eyeball by an elastic band.

PubMed

Keeling, Stephen L; Propst, Georg; Stadler, Georg; Wackernagel, Werner

2009-06-01

In a certain kind of eye surgery, the human eyeball is deformed sustainably by the application of an elastic band. This article presents a mathematical model for the mechanics of the combined eye/band structure along with an algorithm to compute the model solutions. These predict the immediate and the lasting indentation of the eyeball. The model is derived from basic physical principles by minimizing a potential energy subject to a volume constraint. Assuming spherical symmetry, this leads to a two-point boundary-value problem for a non-linear second-order ordinary differential equation that describes the minimizing static equilibrium. By comparison with laboratory data, a preliminary validation of the model is given.

Reconfiguration of a smart surface using heteroclinic connections

PubMed Central

McInnes, Colin R.; Xu, Ming

2017-01-01

A reconfigurable smart surface with multiple equilibria is presented, modelled using discrete point masses and linear springs with geometric nonlinearity. An energy-efficient reconfiguration scheme is then investigated to connect equal-energy unstable (but actively controlled) equilibria. In principle, zero net energy input is required to transition the surface between these unstable states, compared to transitions between stable equilibria across a potential barrier. These transitions between equal-energy unstable states, therefore, form heteroclinic connections in the phase space of the problem. Moreover, the smart surface model developed can be considered as a unit module for a range of applications, including modules which can aggregate together to form larger distributed smart surface systems. PMID:28265191

The Role of Linear Order in the Acquisition of Quantifier Scope in Chinese.

ERIC Educational Resources Information Center

Lee, Thomas Hun-tak

1989-01-01

Assuming the relevance of the linear precedence to the scope interpretation of adult Mandarin, this study investigated the development of this principle in Mandarin-speaking children, with a view to providing a basis for further study of parametric variation. Three kinds of sentences were examined, all of which contained mutually commanding…

First-principles interatomic potentials for transition-metal aluminides. III. Extension to ternary phase diagrams

NASA Astrophysics Data System (ADS)

Widom, Mike; Al-Lehyani, Ibrahim; Moriarty, John A.

2000-08-01

Modeling structural and mechanical properties of intermetallic compounds and alloys requires detailed knowledge of their interatomic interactions. The first two papers of this series [Phys. Rev. B 56, 7905 (1997); 58, 8967 (1998)] derived first-principles interatomic potentials for transition-metal (TM) aluminides using generalized pseudopotential theory (GPT). Those papers focused on binary alloys of aluminum with first-row transition metals and assessed the ability of GPT potentials to reproduce and elucidate the alloy phase diagrams of Al-Co and Al-Ni. This paper addresses the phase diagrams of the binary alloy Al-Cu and the ternary systems Al-Co-Cu and Al-Co-Ni, using GPT pair potentials calculated in the limit of vanishing transition-metal concentration. Despite this highly simplifying approximation, we find rough agreement with the known low-temperature phase diagrams, up to 50% total TM concentration provided the Co fraction is below 25%. Full composition-dependent potentials and many-body interactions would be required to correct deficiencies at higher Co concentration. Outside this troublesome region, the experimentally determined stable and metastable phases all lie on or near the convex hull of a scatter plot of energy versus composition. We verify, qualitatively, reported solubility ranges extending binary alloys into the ternary diagram in both Al-Co-Cu and Al-Co-Ni. Finally, we reproduce previously conjectured transition-metal positions in the decagonal quasicrystal phase.

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

PubMed

Li, Jun; Carter, Stuart; Bowman, Joel M; Dawes, Richard; Xie, Daiqian; Guo, Hua

2014-07-03

The ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO) has been determined quantum mechanically based on nine-dimensional potential energy and dipole surfaces for its ground electronic state. The potential energy surface is fitted to more than 50 000 high-level ab initio points with a root-mean-square error of 25 cm(-1), using a recently proposed permutation invariant polynomial neural network method. The calculated rotational constants, vibrational frequencies, and spectral intensities of CH2OO are in excellent agreement with experiment. The potential energy surface provides a valuable platform for studying highly excited vibrational and unimolecular reaction dynamics of this important molecule.

Probabilistic dual heuristic programming-based adaptive critic

NASA Astrophysics Data System (ADS)

Herzallah, Randa

2010-02-01

Adaptive critic (AC) methods have common roots as generalisations of dynamic programming for neural reinforcement learning approaches. Since they approximate the dynamic programming solutions, they are potentially suitable for learning in noisy, non-linear and non-stationary environments. In this study, a novel probabilistic dual heuristic programming (DHP)-based AC controller is proposed. Distinct to current approaches, the proposed probabilistic (DHP) AC method takes uncertainties of forward model and inverse controller into consideration. Therefore, it is suitable for deterministic and stochastic control problems characterised by functional uncertainty. Theoretical development of the proposed method is validated by analytically evaluating the correct value of the cost function which satisfies the Bellman equation in a linear quadratic control problem. The target value of the probabilistic critic network is then calculated and shown to be equal to the analytically derived correct value. Full derivation of the Riccati solution for this non-standard stochastic linear quadratic control problem is also provided. Moreover, the performance of the proposed probabilistic controller is demonstrated on linear and non-linear control examples.

Identification of material parameters for plasticity models: A comparative study on the finite element model updating and the virtual fields method

NASA Astrophysics Data System (ADS)

Martins, J. M. P.; Thuillier, S.; Andrade-Campos, A.

2018-05-01

The identification of material parameters, for a given constitutive model, can be seen as the first step before any practical application. In the last years, the field of material parameters identification received an important boost with the development of full-field measurement techniques, such as Digital Image Correlation. These techniques enable the use of heterogeneous displacement/strain fields, which contain more information than the classical homogeneous tests. Consequently, different techniques have been developed to extract material parameters from full-field measurements. In this study, two of these techniques are addressed, the Finite Element Model Updating (FEMU) and the Virtual Fields Method (VFM). The main idea behind FEMU is to update the parameters of a constitutive model implemented in a finite element model until both numerical and experimental results match, whereas VFM makes use of the Principle of Virtual Work and does not require any finite element simulation. Though both techniques proved their feasibility in linear and non-linear constitutive models, it is rather difficult to rank their robustness in plasticity. The purpose of this work is to perform a comparative study in the case of elasto-plastic models. Details concerning the implementation of each strategy are presented. Moreover, a dedicated code for VFM within a large strain framework is developed. The reconstruction of the stress field is performed through a user subroutine. A heterogeneous tensile test is considered to compare FEMU and VFM strategies.

A Lack of Continuity in Education, Training, and Practice Violates the "Do No Harm" Principle.

PubMed

Englander, Robert; Carraccio, Carol

2018-03-01

The paradigm shift to competency-based medical education (CBME) is under way, but incomplete implementation is blunting the potential impact on learning and patient outcomes. The fundamental principles of CBME call for standardizing outcomes addressing population health needs, then allowing time-variable progression to achieving them. Operationalizing CBME principles requires continuity within and across phases of the education, training, and practice continuum. However, the piecemeal origin of the phases of the "continuum" has resulted in a sequence of undergraduate to graduate medical education to practice that may be continuous temporally but bears none of the integration of a true continuum.With these timed interruptions during phase transitions, learning is not reinforced because of a failure to integrate experiences. Brief block rotations for learners and ever-shorter supervisory assignments for faculty preclude the development of relationships. Without these relationships, feedback falls on deaf ears. Block rotations also disrupt learners' relationships with patients. The harms resulting from such a system include decreases in patient satisfaction with their care and learner satisfaction with their work. Learners in this block system also demonstrate an erosion of empathy compared with those in innovative longitudinal training models. In addition, higher patient mortality during intern transitions has been demonstrated.The current medical education system is violating the first principle of medicine: "Do no harm." Full implementation of competency-based, time-variable education and training, with fixed outcomes aligned with population health needs, continuity in learning and relationships, and support from a developmental program of assessment, holds great potential to stop this harm.

Entry Guidance for the Reusable Launch Vehicle

NASA Technical Reports Server (NTRS)

Lu, Ping

1999-01-01

The X-33 Advanced Technology Demonstrator is a half-scale prototype developed to test the key technologies needed for a full-scale single-stage reusable launch vehicle (RLV). The X-33 is a suborbital vehicle that will be launched vertically, and land horizontally. The goals of this research were to develop an alternate entry guidance scheme for the X-33 in parallel to the actual X-33 entry guidance algorithms, provide comparative and complementary study, and identify potential new ways to improve entry guidance performance. Toward these goals, the nominal entry trajectory is defined by a piecewise linear drag-acceleration-versus-energy profile, which is in turn obtained by the solution of a semi-analytical parameter optimization problem. The closed-loop guidance is accomplished by tracking the nominal drag profile with primarily bank-angle modulation on-board. The bank-angle is commanded by a single full-envelope nonlinear trajectory control law. Near the end of the entry flight, the guidance logic is switched to heading control in order to meet strict conditions at the terminal area energy management interface. Two methods, one on ground-track control and the other on heading control, were proposed and examined for this phase of entry guidance where lateral control is emphasized. Trajectory dispersion studies were performed to evaluate the effectiveness of the entry guidance algorithms against a number of uncertainties including those in propulsion system, atmospheric properties, winds, aerodynamics, and propellant loading. Finally, a new trajectory-regulation method is introduced at the end as a promising precision entry guidance method. The guidance principle is very different and preliminary application in X-33 entry guidance simulation showed high precision that is difficult to achieve by existing methods.

Linear Back-Drive Differentials

NASA Technical Reports Server (NTRS)

Waydo, Peter

2003-01-01

Linear back-drive differentials have been proposed as alternatives to conventional gear differentials for applications in which there is only limited rotational motion (e.g., oscillation). The finite nature of the rotation makes it possible to optimize a linear back-drive differential in ways that would not be possible for gear differentials or other differentials that are required to be capable of unlimited rotation. As a result, relative to gear differentials, linear back-drive differentials could be more compact and less massive, could contain fewer complex parts, and could be less sensitive to variations in the viscosities of lubricants. Linear back-drive differentials would operate according to established principles of power ball screws and linear-motion drives, but would utilize these principles in an innovative way. One major characteristic of such mechanisms that would be exploited in linear back-drive differentials is the possibility of designing them to drive or back-drive with similar efficiency and energy input: in other words, such a mechanism can be designed so that a rotating screw can drive a nut linearly or the linear motion of the nut can cause the screw to rotate. A linear back-drive differential (see figure) would include two collinear shafts connected to two parts that are intended to engage in limited opposing rotations. The linear back-drive differential would also include a nut that would be free to translate along its axis but not to rotate. The inner surface of the nut would be right-hand threaded at one end and left-hand threaded at the opposite end to engage corresponding right- and left-handed threads on the shafts. A rotation and torque introduced into the system via one shaft would drive the nut in linear motion. The nut, in turn, would back-drive the other shaft, creating a reaction torque. Balls would reduce friction, making it possible for the shaft/nut coupling on each side to operate with 90 percent efficiency.

Computational fluid dynamic modelling of cavitation

NASA Technical Reports Server (NTRS)

Deshpande, Manish; Feng, Jinzhang; Merkle, Charles L.

1993-01-01

Models in sheet cavitation in cryogenic fluids are developed for use in Euler and Navier-Stokes codes. The models are based upon earlier potential-flow models but enable the cavity inception point, length, and shape to be determined as part of the computation. In the present paper, numerical solutions are compared with experimental measurements for both pressure distribution and cavity length. Comparisons between models are also presented. The CFD model provides a relatively simple modification to an existing code to enable cavitation performance predictions to be included. The analysis also has the added ability of incorporating thermodynamic effects of cryogenic fluids into the analysis. Extensions of the current two-dimensional steady state analysis to three-dimensions and/or time-dependent flows are, in principle, straightforward although geometrical issues become more complicated. Linearized models, however offer promise of providing effective cavitation modeling in three-dimensions. This analysis presents good potential for improved understanding of many phenomena associated with cavity flows.

Measurement of charge transfer potential barrier in pinned photodiode CMOS image sensors

NASA Astrophysics Data System (ADS)

Chen, Cao; Bing, Zhang; Junfeng, Wang; Longsheng, Wu

2016-05-01

The charge transfer potential barrier (CTPB) formed beneath the transfer gate causes a noticeable image lag issue in pinned photodiode (PPD) CMOS image sensors (CIS), and is difficult to measure straightforwardly since it is embedded inside the device. From an understanding of the CTPB formation mechanism, we report on an alternative method to feasibly measure the CTPB height by performing a linear extrapolation coupled with a horizontal left-shift on the sensor photoresponse curve under the steady-state illumination. The theoretical study was performed in detail on the principle of the proposed method. Application of the measurements on a prototype PPD-CIS chip with an array of 160 × 160 pixels is demonstrated. Such a method intends to shine new light on the guidance for the lag-free and high-speed sensors optimization based on PPD devices. Project supported by the National Defense Pre-Research Foundation of China (No. 51311050301095).

Application of the comparison principle to analysis of nonlinear systems. [using Lipschitz condition and differential equations

NASA Technical Reports Server (NTRS)

Gunderson, R. W.

1975-01-01

A comparison principle based on a Kamke theorem and Lipschitz conditions is presented along with its possible applications and modifications. It is shown that the comparison lemma can be used in the study of such areas as classical stability theory, higher order trajectory derivatives, Liapunov functions, boundary value problems, approximate dynamic systems, linear and nonlinear systems, and bifurcation analysis.

Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn/sub 2/ and ZrV/sub 2/

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

Huang, M.; Jansen, H.J.F.; Freeman, A.J.

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn/sub 2/ and ZrV/sub 2/ have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to amore » much higher value of the density of states at E/sub F/ in ZnZr/sub 2/. The most important difference between the materials ZrZn/sub 2/ and ZrV/sub 2/ is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter ..mu../sub sp/. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr/sub 2/.« less

Making sound vortices by metasurfaces

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

Ye, Liping; Qiu, Chunyin, E-mail: cyqiu@whu.edu.cn; Lu, Jiuyang

Based on the Huygens-Fresnel principle, a metasurface structure is designed to generate a sound vortex beam in airborne environment. The metasurface is constructed by a thin planar plate perforated with a circular array of deep subwavelength resonators with desired phase and amplitude responses. The metasurface approach in making sound vortices is validated well by full-wave simulations and experimental measurements. Potential applications of such artificial spiral beams can be anticipated, as exemplified experimentally by the torque effect exerting on an absorbing disk.

Making sound vortices by metasurfaces

NASA Astrophysics Data System (ADS)

Ye, Liping; Qiu, Chunyin; Lu, Jiuyang; Tang, Kun; Jia, Han; Ke, Manzhu; Peng, Shasha; Liu, Zhengyou

2016-08-01

Based on the Huygens-Fresnel principle, a metasurface structure is designed to generate a sound vortex beam in airborne environment. The metasurface is constructed by a thin planar plate perforated with a circular array of deep subwavelength resonators with desired phase and amplitude responses. The metasurface approach in making sound vortices is validated well by full-wave simulations and experimental measurements. Potential applications of such artificial spiral beams can be anticipated, as exemplified experimentally by the torque effect exerting on an absorbing disk.

Bimolecular reaction dynamics from photoelectron spectroscopy of negative ions

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

Bradforth, S.E.

1992-11-01

The transition state region of a neutral bimolecular reaction may be experimentally investigated by photoelectron spectroscopy of an appropriate negative ion. The photoelectron spectrum provides information on the spectroscopy and dynamics of the short lived transition state and may be used to develop model potential energy surfaces that are semi-quantitative in this important region. The principles of bound [yields] bound negative ion photoelectron spectroscopy are illustrated by way of an example: a full analysis of the photoelectron bands of CN[sup [minus

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Hydrogen storage in lithium hydride: A theoretical approach

NASA Astrophysics Data System (ADS)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

Structural and thermoelectric properties of zintl-phase CaLiPn (Pn=As, Sb, Bi)

NASA Astrophysics Data System (ADS)

Chandran, Anoop K.; Gudelli, Vijay Kumar; Sreeparvathy, P. C.; Kanchana, V.

2016-11-01

First-principles calculations were carried out to study the structural, mechanical, dynamical and transport properties of zintl phase materials CaLiPn (Pn=As, Sb and Bi). We have used two different approaches to solve the system based on density functional theory. The plane wave pseudopotential approach has been used to study the structural and dynamical properties whereas, full potential linear augment plane wave method is used to examine the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The computed electronic structure shows the investigated compounds to be direct band gap semiconductors. Further, we have calculated the thermoelectric properties of all the investigated compounds for both the carriers at various temperatures. We found a high thermopower for both the carriers, especially n-type doping to be more favourable, which enabled us to predict that CaLiPn might have promising applications as a good thermoelectric material. Further, the phonon dispersion curves of the investigated compounds showed flat phonon modes and we also find lower optical and acoustic modes to cut each other at the lower frequency range, which further indicate the investigated compounds to possess reasonably low thermal conductivity. We have also analysed the low value of the thermal conductivity through the empirical relations and discussions are presented here.

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

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.

Dense image registration through MRFs and efficient linear programming.

PubMed

Glocker, Ben; Komodakis, Nikos; Tziritas, Georgios; Navab, Nassir; Paragios, Nikos

2008-12-01

In this paper, we introduce a novel and efficient approach to dense image registration, which does not require a derivative of the employed cost function. In such a context, the registration problem is formulated using a discrete Markov random field objective function. First, towards dimensionality reduction on the variables we assume that the dense deformation field can be expressed using a small number of control points (registration grid) and an interpolation strategy. Then, the registration cost is expressed using a discrete sum over image costs (using an arbitrary similarity measure) projected on the control points, and a smoothness term that penalizes local deviations on the deformation field according to a neighborhood system on the grid. Towards a discrete approach, the search space is quantized resulting in a fully discrete model. In order to account for large deformations and produce results on a high resolution level, a multi-scale incremental approach is considered where the optimal solution is iteratively updated. This is done through successive morphings of the source towards the target image. Efficient linear programming using the primal dual principles is considered to recover the lowest potential of the cost function. Very promising results using synthetic data with known deformations and real data demonstrate the potentials of our approach.

First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

PubMed Central

Zhang, Zhaojun; Liu, Tianhui; Fu, Bina; Yang, Xueming; Zhang, Dong H.

2016-01-01

Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisorption of H2O on rigid Cu(111) with all the nine molecular degrees of freedom fully coupled, based on an accurate full-dimensional potential energy surface. The full-dimensional quantum mechanical reactivity provides the dynamics features with the highest accuracy, revealing that the excitations in vibrational modes of H2O are more efficacious than increasing the translational energy in promoting the reaction. The enhancement of the excitation in asymmetric stretch is the largest, but that of symmetric stretch becomes comparable at very low energies. The full-dimensional characterization also allows the investigation of the validity of previous reduced-dimensional and approximate dynamical models. PMID:27283908

Optical atomic magnetometer

DOEpatents

Budker, Dmitry; Higbie, James; Corsini, Eric P.

2013-11-19

An optical atomic magnetometers is provided operating on the principles of nonlinear magneto-optical rotation. An atomic vapor is optically pumped using linearly polarized modulated light. The vapor is then probed using a non-modulated linearly polarized light beam. The resulting modulation in polarization angle of the probe light is detected and used in a feedback loop to induce self-oscillation at the resonant frequency.

Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

NASA Astrophysics Data System (ADS)

Delle Site, Luigi

2018-01-01

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. The Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.

flexsurv: A Platform for Parametric Survival Modeling in R

PubMed Central

Jackson, Christopher H.

2018-01-01

flexsurv is an R package for fully-parametric modeling of survival data. Any parametric time-to-event distribution may be fitted if the user supplies a probability density or hazard function, and ideally also their cumulative versions. Standard survival distributions are built in, including the three and four-parameter generalized gamma and F distributions. Any parameter of any distribution can be modeled as a linear or log-linear function of covariates. The package also includes the spline model of Royston and Parmar (2002), in which both baseline survival and covariate effects can be arbitrarily flexible parametric functions of time. The main model-fitting function, flexsurvreg, uses the familiar syntax of survreg from the standard survival package (Therneau 2016). Censoring or left-truncation are specified in ‘Surv’ objects. The models are fitted by maximizing the full log-likelihood, and estimates and confidence intervals for any function of the model parameters can be printed or plotted. flexsurv also provides functions for fitting and predicting from fully-parametric multi-state models, and connects with the mstate package (de Wreede, Fiocco, and Putter 2011). This article explains the methods and design principles of the package, giving several worked examples of its use. PMID:29593450

Algorithm for ion beam figuring of low-gradient mirrors.

PubMed

Jiao, Changjun; Li, Shengyi; Xie, Xuhui

2009-07-20

Ion beam figuring technology for low-gradient mirrors is discussed. Ion beam figuring is a noncontact machining technique in which a beam of high-energy ions is directed toward a target workpiece to remove material in a predetermined and controlled fashion. Owing to this noncontact mode of material removal, problems associated with tool wear and edge effects, which are common in conventional contact polishing processes, are avoided. Based on the Bayesian principle, an iterative dwell time algorithm for planar mirrors is deduced from the computer-controlled optical surfacing (CCOS) principle. With the properties of the removal function, the shaping process of low-gradient mirrors can be approximated by the linear model for planar mirrors. With these discussions, the error surface figuring technology for low-gradient mirrors with a linear path is set up. With the near-Gaussian property of the removal function, the figuring process with a spiral path can be described by the conventional linear CCOS principle, and a Bayesian-based iterative algorithm can be used to deconvolute the dwell time. Moreover, the selection criterion of the spiral parameter is given. Ion beam figuring technology with a spiral scan path based on these methods can be used to figure mirrors with non-axis-symmetrical errors. Experiments on SiC chemical vapor deposition planar and Zerodur paraboloid samples are made, and the final surface errors are all below 1/100 lambda.

Maximum Principle in the Optimal Design of Plates with Stratified Thickness

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

Roubicek, Tomas

2005-03-15

An optimal design problem for a plate governed by a linear, elliptic equation with bounded thickness varying only in a single prescribed direction and with unilateral isoperimetrical-type constraints is considered. Using Murat-Tartar's homogenization theory for stratified plates and Young-measure relaxation theory, smoothness of the extended cost and constraint functionals is proved, and then the maximum principle necessary for an optimal relaxed design is derived.

Network Medicine for Alzheimer's Disease and Traditional Chinese Medicine.

PubMed

Jarrell, Juliet T; Gao, Li; Cohen, David S; Huang, Xudong

2018-05-11

Alzheimer’s Disease (AD) is a neurodegenerative condition that currently has no known cure. The principles of the expanding field of network medicine (NM) have recently been applied to AD research. The main principle of NM proposes that diseases are much more complicated than one mutation in one gene, and incorporate different genes, connections between genes, and pathways that may include multiple diseases to create full scale disease networks. AD research findings as a result of the application of NM principles have suggested that functional network connectivity, myelination, myeloid cells, and genes and pathways may play an integral role in AD progression, and may be integral to the search for a cure. Different aspects of the AD pathology could be potential targets for drug therapy to slow down or stop the disease from advancing, but more research is needed to reach definitive conclusions. Additionally, the holistic approaches of network pharmacology in traditional Chinese medicine (TCM) research may be viable options for the AD treatment, and may lead to an effective cure for AD in the future.

Understanding linear measurement: A comparison of filipino and new zealand children

NASA Astrophysics Data System (ADS)

Irwin, Kathryn C.; Ell, Fiona R.; Vistro-Yu, Catherine P.

2004-06-01

An understanding of linear measurement depends on principles that include standard unit size, iteration of units, numbering of a unit at its end, and partial units for measuring continuous length. Children may learn these principles at school, for example through experience with informal measurement, or they may learn them through use of measurement in society. This study compared the application of these principles by children aged 8 and 9 from the Philippines and New Zealand. These countries were selected because they have quite different curricula, societal influences and economies. Ninety-one children were interviewed individually on a common set of unusual tasks that were designed to tap underlying principles. Results showed many similarities and some differences between countries. Most tasks requiring visualisation and informal units were done more accurately by New Zealand children. Some tasks involving the use of a conventional ruler were done more accurately by Filipino children. These differences appear to be related to differences in curricula and possibly to differences in societal use of measurement. We suggest that these results, like those of other writers cited, demonstrate the need for extensive work on the underlying concepts in measurement through work on informal measurement and a careful transition between informal and formal measurement.

N(2)O in small para-hydrogen clusters: Structures and energetics.

PubMed

Zhu, Hua; Xie, Daiqian

2009-04-30

We present the minimum-energy structures and energetics of clusters of the linear N(2)O molecule with small numbers of para-hydrogen molecules with pairwise additive potentials. Interaction energies of (p-H(2))-N(2)O and (p-H(2))-(p-H(2)) complexes were calculated by averaging the corresponding full-dimensional potentials over the H(2) angular coordinates. The averaged (p-H(2))-N(2)O potential has three minima corresponding to the T-shaped and the linear (p-H(2))-ONN and (p-H(2))-NNO structures. Optimization of the minimum-energy structures was performed using a Genetic Algorithm. It was found that p-H(2) molecules fill three solvation rings around the N(2)O axis, each of them containing up to five p-H(2) molecules, followed by accumulation of two p-H(2) molecules at the oxygen and nitrogen ends. The first solvation shell is completed at N = 17. The calculated chemical potential oscillates with cluster size up to the completed first solvation shell. These results are consistent with the available experimental measurements. (c) 2009 Wiley Periodicals, Inc.

Nonlinear waves in repulsive media supported by spatially localized parity-time-symmetric potentials

NASA Astrophysics Data System (ADS)

Devassy, Lini; Jisha, Chandroth P.; Alberucci, Alessandro; Kuriakose, V. C.

2017-06-01

We study the existence, stability and dynamics of solitons in a PT-symmetric potential in the presence of a local defocusing nonlinearity. For the sake of concreteness, we refer to Bose-Einstein condensates, where defocusing nonlinearity stems from a repulsive inter-particle interaction. Two kinds of transverse profiles for the gain-loss mechanism, i.e., the imaginary part of the potential, are considered. Differently from the attractive inter-particle interaction, solitons exist only inside a narrow band of chemical potential and particle number. The existence region shrinks as the magnitude of the gain-loss is increased, with the soliton ceasing to exist above the linear exceptional point, that is, the point at which PT symmetry is broken. Using linear stability analysis together with full numerical simulations of the Gross-Pitaevskii equation, we show that solitons survive on temporal scales much longer than the diffusion time. For magnitude of gain-loss close to the exceptional point, stability depends on the transverse profile of the gain-loss mechanism and the magnitude of the nonlinear excitation.

nonlinMIP contribution to CMIP6: model intercomparison project for non-linear mechanisms: physical basis, experimental design and analysis principles (v1.0)

NASA Astrophysics Data System (ADS)

Good, Peter; Andrews, Timothy; Chadwick, Robin; Dufresne, Jean-Louis; Gregory, Jonathan M.; Lowe, Jason A.; Schaller, Nathalie; Shiogama, Hideo

2016-11-01

nonlinMIP provides experiments that account for state-dependent regional and global climate responses. The experiments have two main applications: (1) to focus understanding of responses to CO2 forcing on states relevant to specific policy or scientific questions (e.g. change under low-forcing scenarios, the benefits of mitigation, or from past cold climates to the present day), or (2) to understand the state dependence (non-linearity) of climate change - i.e. why doubling the forcing may not double the response. State dependence (non-linearity) of responses can be large at regional scales, with important implications for understanding mechanisms and for general circulation model (GCM) emulation techniques (e.g. energy balance models and pattern-scaling methods). However, these processes are hard to explore using traditional experiments, which explains why they have had so little attention in previous studies. Some single model studies have established novel analysis principles and some physical mechanisms. There is now a need to explore robustness and uncertainty in such mechanisms across a range of models (point 2 above), and, more broadly, to focus work on understanding the response to CO2 on climate states relevant to specific policy/science questions (point 1). nonlinMIP addresses this using a simple, small set of CO2-forced experiments that are able to separate linear and non-linear mechanisms cleanly, with a good signal-to-noise ratio - while being demonstrably traceable to realistic transient scenarios. The design builds on the CMIP5 (Coupled Model Intercomparison Project Phase 5) and CMIP6 DECK (Diagnostic, Evaluation and Characterization of Klima) protocols, and is centred around a suite of instantaneous atmospheric CO2 change experiments, with a ramp-up-ramp-down experiment to test traceability to gradual forcing scenarios. In all cases the models are intended to be used with CO2 concentrations rather than CO2 emissions as the input. The understanding gained will help interpret the spread in policy-relevant scenario projections. Here we outline the basic physical principles behind nonlinMIP, and the method of establishing traceability from abruptCO2 to gradual forcing experiments, before detailing the experimental design, and finally some analysis principles. The test of traceability from abruptCO2 to transient experiments is recommended as a standard analysis within the CMIP5 and CMIP6 DECK protocols.

Experiment Clarifies Buoyancy

ERIC Educational Resources Information Center

Oguz, Ayse; Yurumezoglu, Kemal

2008-01-01

This article presents a simple activity using Archimedes' principle that helps students to develop their scientific thinking and also to identify and correct their misconceptions. The exercise consists of linear and reverse processes.

Design and Stability of an On-Orbit Attitude Control System Using Reaction Control Thrusters

NASA Technical Reports Server (NTRS)

Hall, Robert A.; Hough, Steven; Orphee, Carolina; Clements, Keith

2016-01-01

Basic principles for the design and stability of a spacecraft on-orbit attitude control system employing on-off Reaction Control System (RCS) thrusters are presented. Both vehicle dynamics and the control system actuators are inherently nonlinear, hence traditional linear control system design approaches are not directly applicable. This paper has two main aspects: It summarizes key RCS design principles from earlier NASA vehicles, notably the Space Shuttle and Space Station programs, and introduces advances in the linear modelling and analyses of a phase plane control system derived in the initial development of the NASA's next upper stage vehicle, the Exploration Upper Stage (EUS). Topics include thruster hardware specifications, phase plane design and stability, jet selection approaches, filter design metrics, and RCS rotational maneuver logic.

Design and Stability of an On-Orbit Attitude Control System Using Reaction Control Thrusters

NASA Technical Reports Server (NTRS)

Hall, Robert A.; Hough, Steven; Orphee, Carolina; Clements, Keith

2015-01-01

Principles for the design and stability of a spacecraft on-orbit attitude control system employing on-off Reaction Control System (RCS) thrusters is presented. Both the vehicle dynamics and the control system actuators are inherently nonlinear, hence traditional linear control system design approaches are not directly applicable. This paper has three main aspects: It summarizes key RCS control System design principles from the Space Shuttle and Space Station programs, it demonstrates a new approach to develop a linear model of a phase plane control system using describing functions, and applies each of these to the initial development of the NASA's next generation of upper stage vehicles. Topics addressed include thruster hardware specifications, phase plane design and stability, jet selection approaches, filter design metrics, and automaneuver logic.

Broadband Polarization Conversion Metasurface Based on Metal Cut-Wire Structure for Radar Cross Section Reduction.

PubMed

Yang, Jia Ji; Cheng, Yong Zhi; Ge, Chen Chen; Gong, Rong Zhou

2018-04-19

A class of linear polarization conversion coding metasurfaces (MSs) based on a metal cut-wire structure is proposed, which can be applied to the reduction properties of radar cross section (RCS). We firstly present a hypothesis based on the principle of planar array theory, and then verify the RCS reduction characteristics using linear polarization conversion coding MSs by simulations and experiments. The simulated results show that in the frequency range of 6⁻14 GHz, the linear polarization conversion ratio reaches a maximum value of 90%, which is in good agreement with the theoretical predictions. For normal incident x - and y -polarized waves, RCS reduction of designed coding MSs 01/01 and 01/10 is essentially more than 10 dB in the above-mentioned frequency range. We prepare and measure the 01/10 coding MS sample, and find that the experimental results in terms of reflectance and RCS reduction are in good agreement with the simulated ones under normal incidence. In addition, under oblique incidence, RCS reduction is suppressed as the angle of incidence increases, but still exhibits RCS reduction effects in a certain frequency range. The designed MS is expected to have valuable potential in applications for stealth field technology.

Relief from anxiety using complementary therapies in the perioperative period: A principle-based concept analysis.

PubMed

Jaruzel, Candace B; Kelechi, Teresa J

2016-08-01

To analyze and clarify the concept of providing relief from anxiety using complementary therapies in the perioperative period utilizing the epistemological, pragmatic, linguistic and logical principles of a principle-based concept analysis to examine the state of the science. The majority of patients scheduled for surgery experience anxiety in the perioperative period. Anxiety has the potential to limit a patient's ability to participate in his or her care throughout their hospitalization. Although medications are the conventional medical treatment for anxiety in the perioperative period, the addition of a complementary therapy could be an effective holistic approach to providing relief from anxiety. Principle-based concept analysis. In 2015, strategic literature searches of CINHAL and PUBMED using keywords were performed. Fifty-six full text articles were assessed for eligibility. Twelve studies were used in the final analysis to clarify the concept of relief from anxiety using complementary therapies in the perioperative period. This analysis has clarified the maturity and boundaries, within the four principles of a principle-based concept analysis, of the concept of relief from anxiety using complementary therapies in the perioperative period. A greater understanding of relief from anxiety using complimentary therapies in the perioperative period as an adjunct to conventional medicine will allow perioperative nurses and anesthesia providers to modify and specify the plan of care for their surgical patients. The use of complementary therapies for relief in the perioperative period appears to be an area of promising research and treatment for patients, families and providers. Copyright © 2016 Elsevier Ltd. All rights reserved.

Unsteady transonic flows - Introduction, current trends, applications

NASA Technical Reports Server (NTRS)

Yates, E. C., Jr.

1985-01-01

The computational treatment of unsteady transonic flows is discussed, reviewing the historical development and current techniques. The fundamental physical principles are outlined; the governing equations are introduced; three-dimensional linearized and two-dimensional linear-perturbation theories in frequency domain are described in detail; and consideration is given to frequency-domain FEMs and time-domain finite-difference and integral-equation methods. Extensive graphs and diagrams are included.

On a 3-D singularity element for computation of combined mode stress intensities

NASA Technical Reports Server (NTRS)

Atluri, S. N.; Kathiresan, K.

1976-01-01

A special three-dimensional singularity element is developed for the computation of combined modes 1, 2, and 3 stress intensity factors, which vary along an arbitrarily curved crack front in three dimensional linear elastic fracture problems. The finite element method is based on a displacement-hybrid finite element model, based on a modified variational principle of potential energy, with arbitrary element interior displacements, interelement boundary displacements, and element boundary tractions as variables. The special crack-front element used in this analysis contains the square root singularity in strains and stresses, where the stress-intensity factors K(1), K(2), and K(3) are quadratically variable along the crack front and are solved directly along with the unknown nodal displacements.

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.

Cost Reporting at a Navy Branch Clinic

DTIC Science & Technology

1993-03-01

John Wiley & Sons, 1991. 15 Horngren , Charles, Cost Accounting -=A Managerial Emphasis, 5th Edition, Prentice Hall, Inc., Englewood Cliffs, N.J., 1982...traditionally reported under a partial cost reporting system. By applying basic principles of managerial accounting , a full cost reporting system is...traditionally reported under a partial cost reporting system. By applying basic principles of managerial accounting , a proposed full cost reporting

First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides

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

Hussain, Sajjad; Murtaza, G., E-mail: murtaza@icp.edu.pk; Haidar Khan, Shah

2016-07-15

Highlights: • Copper based quaternary chalcogenides are important for optoelectronic devices. • The WC-GGA shows that the materials are metallic in nature. • The EV-GGA predicts better band gaps compared to WC-GGA. • Absorption peaks are high in the visible and ultraviolet energy regions. • All the semiconductors have figure of merit above 0.70. - Abstract: In this work, structural, electronic, optical and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) have been studied through the full potential linearized augmented plane wave method. Calculated ground state lattice parameters are in good agreement with the experimental results. Latticemore » constant and bulk moduli vary inversely by replacing the anion X from S to Te in Cu{sub 2}CdSnX{sub 4}. The WC-GGA shows that the materials are metallic in nature. The EV-GGA predicts better band gaps compared to WC-GGA. The calculated bandgap values are 1.8, 1.06 and 0.8042 for Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4} respectively. Cd-d, Sn-s and X-p states contribute significantly in the density of states of the compounds. Absorption peaks and optical conductivity is high in the visible and ultraviolet energy regions. All the semiconductors have figure of merit above 0.70. The optical and thermoelectric properties clearly show that Cu{sub 2}CdSnX{sub 4} are potential candidates in the fields of solar cell and thermoelectric technology.« less

Effects of Co doping on the metamagnetic states of the ferromagnetic fcc Fe-Co alloy.

PubMed

Ortiz-Chi, Filiberto; Aguayo, Aarón; de Coss, Romeo

2013-01-16

The evolution of the metamagnetic states in the ferromagnetic face centered cubic (fcc) Fe(1-x)Co(x) alloy as a function of Co concentration has been studied by means of first-principles calculations. The ground state properties were obtained using the full-potential linear augmented plane wave method and the generalized gradient approximation for the exchange-correlation functional. The alloying was modeled using the virtual crystal approximation and the magnetic states were obtained from the calculations of the total energy as a function of the spin moment, using the fixed spin moment method. For ferromagnetic fcc Fe, the binding-energy curve shows metamagnetic behavior, with two minima corresponding to a small-volume, low-spin (LS) state and a large-volume, high-spin (HS) state, which are separated by a small energy (E(LS) ≲ E(HS)). The evolution of the magnetic moment, the exchange integral (J), and the binding-energy curve is analyzed in the whole range of Co concentrations (x). The magnetic moment corresponding to the HS state decreases monotonically from 2.6 μ(B)/atom in fcc Fe to 1.7 μ(B)/atom in fcc Co. In contrast, the exchange integral for the HS state shows a maximum at around x = 0.45. The thermal dependence of the lattice parameter is evaluated with a method based on statistical mechanics using the binding-energy curve as an effective potential. It is observed that the behavior of the lattice parameter with temperature is tuned by Co doping, from negative thermal expansion in fcc Fe to positive thermal expansion in fcc Co, through the modification of the energetics of the metamagnetic states.

Chemical Potential Evaluation of Thermoelectric and Mechanical Properties of Zr2CoZ (Z = Si, Ge) Heusler Alloys

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2018-04-01

The electronic, mechanical and thermoelectric properties of Zr2CoZ (Z = Si, Ge) Heusler alloys are investigated by the full-potential linearized augmented plane wave method. Using the Voigt-Reuss approximation, we calculated the various elastic constants, the shear and Young's moduli, and Poisson's ratio which predict the ductile nature of the alloys. Thermoelectric coefficients viz., Seebeck, electrical conductivity and figure of merit show Zr2CoZ alloys as n-type thermoelectric materials showing a linearly increasing Seebeck coefficient with temperature mainly because of the existence of almost flat conduction bands along L to D directions of a high symmetry Brillouin zone. The efficiency of conversion was measured as the figure of merit by taking into effect the lattice thermal part that achieves an upper-limit of 0.14 at 1200 K which may favour their use for waste heat recovery at higher temperatures.

Hybrid Discrete-Continuous Markov Decision Processes

NASA Technical Reports Server (NTRS)

Feng, Zhengzhu; Dearden, Richard; Meuleau, Nicholas; Washington, Rich

2003-01-01

This paper proposes a Markov decision process (MDP) model that features both discrete and continuous state variables. We extend previous work by Boyan and Littman on the mono-dimensional time-dependent MDP to multiple dimensions. We present the principle of lazy discretization, and piecewise constant and linear approximations of the model. Having to deal with several continuous dimensions raises several new problems that require new solutions. In the (piecewise) linear case, we use techniques from partially- observable MDPs (POMDPS) to represent value functions as sets of linear functions attached to different partitions of the state space.

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.

Future perspectives of personalized medicine in traditional Chinese medicine: a systems biology approach.

PubMed

Zhang, Aihua; Sun, Hui; Wang, Ping; Han, Ying; Wang, Xijun

2012-01-01

Deconstruction of molecular pathways and advances in enabling technology platforms have opened new horizons for disease management, exploring therapeutic solutions to each individual patient beyond the one-size fits all practice. Application of personalized medicine paradigms aims to achieve the right diagnosis and right treatment for the right patient at the right time at the right cost. With the potential to transform medical practice across global communities, personalized medicine is emerging as the flagship of modern medicine. In recent years, the health care paradigm has shifted from a focus on diseases to a major hot of personalized traditional Chinese medicine (TCM) with holistic approach. TCM focuses on health maintenance, emphasizes on enhancing the body's resistance to diseases and especially showes great advantages in early intervention, personalized and combination therapies, etc. Systems biology, a new science of the 21st century, becomes practically available and resembles TCM in many aspects such as study method and design, and is current key component technologies that serves as the major driving force for translation of the personalized medicine revolution of TCM principles into practice, will advance personalized therapy principles into healthcare management tools for individuals and populations. Such system approach concepts are transforming principles of TCM to modern therapeutic approaches, enable a predictive and preventive medicine and will lead to personalized medicine. To realise the full potential of personalized TCM, we describe the current status of principles and practice of TCM integrated with systems biology platform. Some characteristic examples are presented to highlight the application of this platform to personalized TCM research and development as well as some of the necessary milestones for moving TCM into mainstream health care. Copyright © 2011 Elsevier Ltd. All rights reserved.

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.

Non-Exposure, Device-Assisted Endoscopic Full-thickness Resection.

PubMed

Bauder, Markus; Schmidt, Arthur; Caca, Karel

2016-04-01

Recent developments have expanded the frontier of interventional endoscopy toward more extended resections following surgical principles. This article presents two new device-assisted techniques for endoscopic full-thickness resection in the upper and lower gastrointestinal tract. Both methods are nonexposure techniques avoiding exposure of gastrointestinal contents to the peritoneal cavity by a "close first-cut later" principle. The full-thickness resection device is a novel over-the-scope device designed for clip-assisted full-thickness resection of colorectal lesions. Endoscopic full-thickness resection of gastric subepithelial tumors can be performed after placing transmural sutures underneath the tumor with a suturing device originally designed for endoscopic antireflux therapy. Copyright © 2016 Elsevier Inc. All rights reserved.

A Computing Method for Sound Propagation Through a Nonuniform Jet Stream

NASA Technical Reports Server (NTRS)

Padula, S. L.; Liu, C. H.

1974-01-01

Understanding the principles of jet noise propagation is an essential ingredient of systematic noise reduction research. High speed computer methods offer a unique potential for dealing with complex real life physical systems whereas analytical solutions are restricted to sophisticated idealized models. The classical formulation of sound propagation through a jet flow was found to be inadequate for computer solutions and a more suitable approach was needed. Previous investigations selected the phase and amplitude of the acoustic pressure as dependent variables requiring the solution of a system of nonlinear algebraic equations. The nonlinearities complicated both the analysis and the computation. A reformulation of the convective wave equation in terms of a new set of dependent variables is developed with a special emphasis on its suitability for numerical solutions on fast computers. The technique is very attractive because the resulting equations are linear in nonwaving variables. The computer solution to such a linear system of algebraic equations may be obtained by well-defined and direct means which are conservative of computer time and storage space. Typical examples are illustrated and computational results are compared with available numerical and experimental data.

A linear framework for time-scale separation in nonlinear biochemical systems.

PubMed

Gunawardena, Jeremy

2012-01-01

Cellular physiology is implemented by formidably complex biochemical systems with highly nonlinear dynamics, presenting a challenge for both experiment and theory. Time-scale separation has been one of the few theoretical methods for distilling general principles from such complexity. It has provided essential insights in areas such as enzyme kinetics, allosteric enzymes, G-protein coupled receptors, ion channels, gene regulation and post-translational modification. In each case, internal molecular complexity has been eliminated, leading to rational algebraic expressions among the remaining components. This has yielded familiar formulas such as those of Michaelis-Menten in enzyme kinetics, Monod-Wyman-Changeux in allostery and Ackers-Johnson-Shea in gene regulation. Here we show that these calculations are all instances of a single graph-theoretic framework. Despite the biochemical nonlinearity to which it is applied, this framework is entirely linear, yet requires no approximation. We show that elimination of internal complexity is feasible when the relevant graph is strongly connected. The framework provides a new methodology with the potential to subdue combinatorial explosion at the molecular level.

Digital control of magnetic bearings in a cryogenic cooler

NASA Technical Reports Server (NTRS)

Feeley, J.; Law, A.; Lind, F.

1990-01-01

This paper describes the design of a digital control system for control of magnetic bearings used in a spaceborne cryogenic cooler. The cooler was developed by Philips Laboratories for the NASA Goddard Space Flight Center. Six magnetic bearing assemblies are used to levitate the piston, displacer, and counter-balance of the cooler. The piston and displacer are driven by linear motors in accordance with Stirling cycle thermodynamic principles to produce the desired cooling effect. The counter-balance is driven by a third linear motor to cancel motion induced forces that would otherwise be transmitted to the spacecraft. An analog control system is currently used for bearing control. The purpose of this project is to investigate the possibilities for improved performance using digital control. Areas for potential improvement include transient and steady state control characteristics, robustness, reliability, adaptability, alternate control modes, size, weight, and cost. The present control system is targeted for the Intel 80196 microcontroller family. The eventual introduction of application specific integrated circuit (ASIC) technology to this problem may produce a unique and elegant solution both here and in related industrial problems.

Kernel Method Based Human Model for Enhancing Interactive Evolutionary Optimization

PubMed Central

Zhao, Qiangfu; Liu, Yong

2015-01-01

A fitness landscape presents the relationship between individual and its reproductive success in evolutionary computation (EC). However, discrete and approximate landscape in an original search space may not support enough and accurate information for EC search, especially in interactive EC (IEC). The fitness landscape of human subjective evaluation in IEC is very difficult and impossible to model, even with a hypothesis of what its definition might be. In this paper, we propose a method to establish a human model in projected high dimensional search space by kernel classification for enhancing IEC search. Because bivalent logic is a simplest perceptual paradigm, the human model is established by considering this paradigm principle. In feature space, we design a linear classifier as a human model to obtain user preference knowledge, which cannot be supported linearly in original discrete search space. The human model is established by this method for predicting potential perceptual knowledge of human. With the human model, we design an evolution control method to enhance IEC search. From experimental evaluation results with a pseudo-IEC user, our proposed model and method can enhance IEC search significantly. PMID:25879050

Exploring the Brighter-fatter Effect with the Hyper Suprime-Cam

NASA Astrophysics Data System (ADS)

Coulton, William R.; Armstrong, Robert; Smith, Kendrick M.; Lupton, Robert H.; Spergel, David N.

2018-06-01

The brighter-fatter effect has been postulated to arise due to the build up of a transverse electric field, produced as photocharges accumulate in the pixels’ potential wells. We investigate the brighter-fatter effect in the Hyper Suprime-Cam by examining flat fields and moments of stars. We observe deviations from the expected linear relation in the photon transfer curve (PTC), luminosity-dependent correlations between pixels in flat-field images, and a luminosity-dependent point-spread function (PSF) in stellar observations. Under the key assumptions of translation invariance and Maxwell’s equations in the quasi-static limit, we give a first-principles proof that the effect can be parameterized by a translationally invariant scalar kernel. We describe how this kernel can be estimated from flat fields and discuss how this kernel has been used to remove the brighter-fatter distortions in Hyper Suprime-Cam images. We find that our correction restores the expected linear relation in the PTCs and significantly reduces, but does not completely remove, the luminosity dependence of the PSF over a wide range of magnitudes.

Universal design in diabetes care: an idea whose time has come.

PubMed

Williams, Ann S

2009-01-01

The purpose of this article is to introduce diabetes educators to the emerging concept of universal design (UD): the design of products, environments, and services to be used by persons with a wide range of abilities, without needing adaptation or specialized design. Drawing from the use of the term universal design in a variety of types of writing, this article covers the definition of UD, the contrast of average-person design with UD, principles of UD, and implications for diabetes self-management education (DSME). Implications for DSME are (1) diabetes consumer medical devices (such as blood glucose meters and insulin pumps) can be designed using UD principles, with a goal of successful use by the largest number of persons possible, and (2) diabetes educators can use UD principles in the design of diabetes education programs to reach the largest number of learners possible without the need for special accommodations. Adoption of UD principles by designers of diabetes medical devices could benefit persons with disabilities, increase the potential market for the manufacturer, and have unexpected benefits for people of average abilities. Adoption of UD principles for DSME programs would not require a paradigm change because diabetes educators already do many activities that could contribute to UD of an education program. By replacing average-person design of DSME programs with UD, diabetes educators can promote full participation in DSME for individuals with the wide range of abilities normally present in target populations without the need for added adaptations or specialized design.

Technology integration performance assessment using lean principles in health care.

PubMed

Rico, Florentino; Yalcin, Ali; Eikman, Edward A

2015-01-01

This study assesses the impact of an automated infusion system (AIS) integration at a positron emission tomography (PET) center based on "lean thinking" principles. The authors propose a systematic measurement system that evaluates improvement in terms of the "8 wastes." This adaptation to the health care context consisted of performance measurement before and after integration of AIS in terms of time, utilization of resources, amount of materials wasted/saved, system variability, distances traveled, and worker strain. The authors' observations indicate that AIS stands to be very effective in a busy PET department, such as the one in Moffitt Cancer Center, owing to its accuracy, pace, and reliability, especially after the necessary adjustments are made to reduce or eliminate the source of errors. This integration must be accompanied by a process reengineering exercise to realize the full potential of AIS in reducing waste and improving patient care and worker satisfaction. © The Author(s) 2014.

Applying Superresolution Localization-Based Microscopy to Neurons

PubMed Central

ZHONG, HAINING

2016-01-01

Proper brain function requires the precise localization of proteins and signaling molecules on a nanometer scale. The examination of molecular organization at this scale has been difficult in part because it is beyond the reach of conventional, diffraction-limited light microscopy. The recently developed method of superresolution, localization-based fluorescent microscopy (LBM), such as photoactivated localization microscopy (PALM) and stochastic optical reconstruction microscopy (STORM), has demonstrated a resolving power at a 10 nm scale and is poised to become a vital tool in modern neuroscience research. Indeed, LBM has revealed previously unknown cellular architectures and organizational principles in neurons. Here, we discuss the principles of LBM, its current applications in neuroscience, and the challenges that must be met before its full potential is achieved. We also present the unpublished results of our own experiments to establish a sample preparation procedure for applying LBM to study brain tissue. PMID:25648102

Infinite order quantum-gravitational correlations

NASA Astrophysics Data System (ADS)

Knorr, Benjamin

2018-06-01

A new approximation scheme for nonperturbative renormalisation group equations for quantum gravity is introduced. Correlation functions of arbitrarily high order can be studied by resolving the full dependence of the renormalisation group equations on the fluctuation field (graviton). This is reminiscent of a local potential approximation in O(N)-symmetric field theories. As a first proof of principle, we derive the flow equation for the ‘graviton potential’ induced by a conformal fluctuation and corrections induced by a gravitational wave fluctuation. Indications are found that quantum gravity might be in a non-metric phase in the deep ultraviolet. The present setup significantly improves the quality of previous fluctuation vertex studies by including infinitely many couplings, thereby testing the reliability of schemes to identify different couplings to close the equations, and represents an important step towards the resolution of the Nielsen identity. The setup further allows one, in principle, to address the question of putative gravitational condensates.

Coarse-grained description of cosmic structure from Szekeres models

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

Sussman, Roberto A.; Gaspar, I. Delgado; Hidalgo, Juan Carlos, E-mail: sussman@nucleares.unam.mx, E-mail: ismael.delgadog@uaem.edu.mx, E-mail: hidalgo@fis.unam.mx

2016-03-01

We show that the full dynamical freedom of the well known Szekeres models allows for the description of elaborated 3-dimensional networks of cold dark matter structures (over-densities and/or density voids) undergoing ''pancake'' collapse. By reducing Einstein's field equations to a set of evolution equations, which themselves reduce in the linear limit to evolution equations for linear perturbations, we determine the dynamics of such structures, with the spatial comoving location of each structure uniquely specified by standard early Universe initial conditions. By means of a representative example we examine in detail the density contrast, the Hubble flow and peculiar velocities ofmore » structures that evolved, from linear initial data at the last scattering surface, to fully non-linear 10–20 Mpc scale configurations today. To motivate further research, we provide a qualitative discussion on the connection of Szekeres models with linear perturbations and the pancake collapse of the Zeldovich approximation. This type of structure modelling provides a coarse grained—but fully relativistic non-linear and non-perturbative —description of evolving large scale cosmic structures before their virialisation, and as such it has an enormous potential for applications in cosmological research.« less

Advances in modeling the pressure correlation terms in the second moment equations

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Shabbir, Aamir; Lumley, John L.

1991-01-01

In developing turbulence models, various model constraints were proposed in an attempt to make the model equations more general (or universal). The most recent of these are the realizability principle, the linearity principle, the rapid distortion theory, and the material indifference principle. Several issues are discussed concerning these principles and special attention is payed to the realizability principle. Realizability (defined as the requirement of non-negative energy and Schwarz' inequality between any fluctuating quantities) is the basic physical and mathematical principle that any modeled equation should obey. Hence, it is the most universal, important and also the minimal requirement for a model equation to prevent it from producing unphysical results. The principle of realizability is described in detail, the realizability conditions are derived for various turbulence models, and the model forms are proposed for the pressure correlation terms in the second moment equations. Detailed comparisons of various turbulence models with experiments and direct numerical simulations are presented. As a special case of turbulence, the two dimensional two-component turbulence modeling is also discussed.

Modulation/demodulation techniques for satellite communications. Part 2: Advanced techniques. The linear channel

NASA Technical Reports Server (NTRS)

Omura, J. K.; Simon, M. K.

1982-01-01

A theory is presented for deducing and predicting the performance of transmitter/receivers for bandwidth efficient modulations suitable for use on the linear satellite channel. The underlying principle used is the development of receiver structures based on the maximum-likelihood decision rule. The application of the performance prediction tools, e.g., channel cutoff rate and bit error probability transfer function bounds to these modulation/demodulation techniques.

Linear viscoelasticity and thermorheological simplicity of n-hexadecane fluids under oscillatory shear via non-equilibrium molecular dynamics simulations.

PubMed

Tseng, Huan-Chang; Wu, Jiann-Shing; Chang, Rong-Yeu

2010-04-28

A small amplitude oscillatory shear flows with the classic characteristic of a phase shift when using non-equilibrium molecular dynamics simulations for n-hexadecane fluids. In a suitable range of strain amplitude, the fluid possesses significant linear viscoelastic behavior. Non-linear viscoelastic behavior of strain thinning, which means the dynamic modulus monotonously decreased with increasing strain amplitudes, was found at extreme strain amplitudes. Under isobaric conditions, different temperatures strongly affected the range of linear viscoelasticity and the slope of strain thinning. The fluid's phase states, containing solid-, liquid-, and gel-like states, can be distinguished through a criterion of the viscoelastic spectrum. As a result, a particular condition for the viscoelastic behavior of n-hexadecane molecules approaching that of the Rouse chain was obtained. Besides, more importantly, evidence of thermorheologically simple materials was presented in which the relaxation modulus obeys the time-temperature superposition principle. Therefore, using shift factors from the time-temperature superposition principle, the estimated Arrhenius flow activation energy was in good agreement with related experimental values. Furthermore, one relaxation modulus master curve well exhibited both transition and terminal zones. Especially regarding non-equilibrium thermodynamic states, variations in the density, with respect to frequencies, were revealed.

Photonic multipartite entanglement conversion using nonlocal operations

NASA Astrophysics Data System (ADS)

Tashima, T.; Tame, M. S.; Özdemir, Ş. K.; Nori, F.; Koashi, M.; Weinfurter, H.

2016-11-01

We propose a simple setup for the conversion of multipartite entangled states in a quantum network with restricted access. The scheme uses nonlocal operations to enable the preparation of states that are inequivalent under local operations and classical communication, but most importantly does not require full access to the states. It is based on a flexible linear optical conversion gate that uses photons, which are ideally suited for distributed quantum computation and quantum communication in extended networks. In order to show the basic working principles of the gate, we focus on converting a four-qubit entangled cluster state to other locally inequivalent four-qubit states, such as the Greenberger-Horne-Zeilinger and symmetric Dicke states. We also show how the gate can be incorporated into extended graph state networks and can be used to generate variable entanglement and quantum correlations without entanglement but nonvanishing quantum discord.

Design of rehabilitation robot hand for fingers CPM training

NASA Astrophysics Data System (ADS)

Zhou, Hongfu; Chan, T. W.; Tong, K. Y.; Kwong, K. K.; Yao, Xifan

2008-10-01

This paper presents a low-cost prototype for rehabilitation robot aide patient do hands CPM (continuous passive motion) training. The design of the prototype is based on the principle of Rutgers Master II glove, but it is better in performance for more improvement made. In the design, it uses linear motors to replace pneumatic actuators to make the product more portable and mobile. It increases finger training range to 180 degree for the full range training of hand finger holding and extension. Also the prototype can not only be wearing on palm and fore arm do training for face to face with finger move together, but also be put in the opposite hand glove wear direction for hand rehabilitation training. During the research, Solidworks is used as the tool for mechanical design and movement simulation. It proved through experiment that the prototype made in the research is appropriate for hand do CPM training.

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

Ab initio full-potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2007-05-01

First-principles total-energy calculations within the framework of generalized gradient approximation to density-functional theory have been performed for atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu . The full-potential all-electron linearized augmented plane wave plus local orbitals method with the Perdew-Burke-Ernzerhof exchange-correlation functional has been employed. Chemisorption energies have been optimized with respect to the distance of the adatom from the Pu surface for four adsorption sites, namely, the top, bridge, hollow fcc, and hollow hcp sites, with the adlayer structure corresponding to a coverage of 0.50 of a monolayer in all cases. Computations were carried out at two theoretical levels, one without spin-orbit coupling (NSOC) and one with spin-orbit coupling (SOC). For NSOC calculations, the hollow fcc adsorption site was found to be the most stable site for C and N with chemisorption energies of 6.272 and 6.504eV , respectively, while the hollow hcp adsorption site was found to be the most stable site for O with chemisorption energy of 8.025eV . For SOC calculations, the hollow fcc adsorption site was found to be the most stable site in all cases with chemisorption energies for C, N, and O being 6.539, 6.714, and 8.2eV , respectively. The respective distances of the C, N, and O adatoms from the surface were found to be 1.16, 1.08, and 1.25Å . Our calculations indicate that SOC has negligible effect on the chemisorption geometries, but energies with SOC are more stable than the cases with NSOC within a range of 0.05-0.27eV . The work function and net magnetic moments, respectively, increased and decreased in all cases upon chemisorption compared with the bare δ-Pu (111) surface. The partial charges inside the muffin tins, difference charge-density distributions, and the local density of states have been used to analyze the Pu-adatom bond interactions.

Three-dimensional shape measurement and calibration for fringe projection by considering unequal height of the projector and the camera

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

Zhu Feipeng; Shi Hongjian; Bai Pengxiang

In fringe projection, the CCD camera and the projector are often placed at equal height. In this paper, we will study the calibration of an unequal arrangement of the CCD camera and the projector. The principle of fringe projection with two-dimensional digital image correlation to acquire the profile of object surface is described in detail. By formula derivation and experiment, the linear relationship between the out-of-plane calibration coefficient and the y coordinate is clearly found. To acquire the three-dimensional (3D) information of an object correctly, this paper presents an effective calibration method with linear least-squares fitting, which is very simplemore » in principle and calibration. Experiments are implemented to validate the availability and reliability of the calibration method.« less

Classifying bilinear differential equations by linear superposition principle

NASA Astrophysics Data System (ADS)

Zhang, Lijun; Khalique, Chaudry Masood; Ma, Wen-Xiu

2016-09-01

In this paper, we investigate the linear superposition principle of exponential traveling waves to construct a sub-class of N-wave solutions of Hirota bilinear equations. A necessary and sufficient condition for Hirota bilinear equations possessing this specific sub-class of N-wave solutions is presented. We apply this result to find N-wave solutions to the (2+1)-dimensional KP equation, a (3+1)-dimensional generalized Kadomtsev-Petviashvili (KP) equation, a (3+1)-dimensional generalized BKP equation and the (2+1)-dimensional BKP equation. The inverse question, i.e., constructing Hirota Bilinear equations possessing N-wave solutions, is considered and a refined 3-step algorithm is proposed. As examples, we construct two very general kinds of Hirota bilinear equations of order 4 possessing N-wave solutions among which one satisfies dispersion relation and another does not satisfy dispersion relation.

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.

Two is better than one: joint statistics of density and velocity in concentric spheres as a cosmological probe

NASA Astrophysics Data System (ADS)

Uhlemann, C.; Codis, S.; Hahn, O.; Pichon, C.; Bernardeau, F.

2017-08-01

The analytical formalism to obtain the probability distribution functions (PDFs) of spherically averaged cosmic densities and velocity divergences in the mildly non-linear regime is presented. A large-deviation principle is applied to those cosmic fields assuming their most likely dynamics in spheres is set by the spherical collapse model. We validate our analytical results using state-of-the-art dark matter simulations with a phase-space resolved velocity field finding a 2 per cent level agreement for a wide range of velocity divergences and densities in the mildly non-linear regime (˜10 Mpc h-1 at redshift zero), usually inaccessible to perturbation theory. From the joint PDF of densities and velocity divergences measured in two concentric spheres, we extract with the same accuracy velocity profiles and conditional velocity PDF subject to a given over/underdensity that are of interest to understand the non-linear evolution of velocity flows. Both PDFs are used to build a simple but accurate maximum likelihood estimator for the redshift evolution of the variance of both the density and velocity divergence fields, which have smaller relative errors than their sample variances when non-linearities appear. Given the dependence of the velocity divergence on the growth rate, there is a significant gain in using the full knowledge of both PDFs to derive constraints on the equation of state-of-dark energy. Thanks to the insensitivity of the velocity divergence to bias, its PDF can be used to obtain unbiased constraints on the growth of structures (σ8, f) or it can be combined with the galaxy density PDF to extract bias parameters.

Grouping and emergent features in vision: toward a theory of basic Gestalts.

PubMed

Pomerantz, James R; Portillo, Mary C

2011-10-01

Gestalt phenomena are often so powerful that mere demonstrations can confirm their existence, but Gestalts have proven hard to define and measure. Here we outline a theory of basic Gestalts (TBG) that defines Gestalts as emergent features (EFs). The logic relies on discovering wholes that are more discriminable than are the parts from which they are built. These wholes contain EFs that can act as basic features in human vision. As context is added to a visual stimulus, a hierarchy of EFs appears. Starting with a single dot and adding a second yields the first two potential EFs: the proximity (distance) and orientation (angle) between the two dots. A third dot introduces two more potential EFs: symmetry and linearity; a fourth dot produces surroundedness. This hierarchy may extend to collinearity, parallelism, closure, and more. We use the magnitude of Configural Superiority Effects to measure the salience of EFs on a common scale, potentially letting us compare the strengths of various grouping principles. TBG appears promising, with our initial experiments establishing and quantifying at least three basic EFs in human vision.

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)

Analysis of Operating Principles with S-system Models

PubMed Central

Lee, Yun; Chen, Po-Wei; Voit, Eberhard O.

2011-01-01

Operating principles address general questions regarding the response dynamics of biological systems as we observe or hypothesize them, in comparison to a priori equally valid alternatives. In analogy to design principles, the question arises: Why are some operating strategies encountered more frequently than others and in what sense might they be superior? It is at this point impossible to study operation principles in complete generality, but the work here discusses the important situation where a biological system must shift operation from its normal steady state to a new steady state. This situation is quite common and includes many stress responses. We present two distinct methods for determining different solutions to this task of achieving a new target steady state. Both methods utilize the property of S-system models within Biochemical Systems Theory (BST) that steady-states can be explicitly represented as systems of linear algebraic equations. The first method uses matrix inversion, a pseudo-inverse, or regression to characterize the entire admissible solution space. Operations on the basis of the solution space permit modest alterations of the transients toward the target steady state. The second method uses standard or mixed integer linear programming to determine admissible solutions that satisfy criteria of functional effectiveness, which are specified beforehand. As an illustration, we use both methods to characterize alternative response patterns of yeast subjected to heat stress, and compare them with observations from the literature. PMID:21377479

Dimensional Reduction for the General Markov Model on Phylogenetic Trees.

PubMed

Sumner, Jeremy G

2017-03-01

We present a method of dimensional reduction for the general Markov model of sequence evolution on a phylogenetic tree. We show that taking certain linear combinations of the associated random variables (site pattern counts) reduces the dimensionality of the model from exponential in the number of extant taxa, to quadratic in the number of taxa, while retaining the ability to statistically identify phylogenetic divergence events. A key feature is the identification of an invariant subspace which depends only bilinearly on the model parameters, in contrast to the usual multi-linear dependence in the full space. We discuss potential applications including the computation of split (edge) weights on phylogenetic trees from observed sequence data.

Gravitational mass of relativistic matter and antimatter

DOE PAGES

Kalaydzhyan, Tigran

2015-10-13

The universality of free fall, the weak equivalence principle (WEP), is a cornerstone of the general theory of relativity, the most precise theory of gravity confirmed in all experiments up to date. The WEP states the equivalence of the inertial, m, and gravitational, m g, masses and was tested in numerous occasions with normal matter at relatively low energies. However, there is no confirmation for the matter and antimatter at high energies. For the antimatter the situation is even less clear – current direct observations of trapped antihydrogen suggest the limits -65 < m g/m <110 not excluding the so-calledmore » antigravity phenomenon, i.e. repulsion of the antimatter by Earth. Here we demonstrate an indirect bound 0.96 < m g/m < 1.04 on the gravitational mass of relativistic electrons and positrons coming from the absence of the vacuum Cherenkov radiation at the Large Electron–Positron Collider (LEP) and stability of photons at the Tevatron collider in presence of the annual variations of the solar gravitational potential. Our result clearly rules out the speculated antigravity. By considering the absolute potential of the Local Supercluster (LS), we also predict the bounds 1 -4 ×10 -7 < m g/m <1 +2 ×10 -7 for an electron and positron. Lastly, we comment on a possibility of performing complementary tests at the future International Linear Collider (ILC) and Compact Linear Collider (CLIC).« less

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE PAGES

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

2017-04-26

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Gravitational mass of relativistic matter and antimatter

NASA Astrophysics Data System (ADS)

Kalaydzhyan, Tigran

2015-12-01

The universality of free fall, the weak equivalence principle (WEP), is a cornerstone of the general theory of relativity, the most precise theory of gravity confirmed in all experiments up to date. The WEP states the equivalence of the inertial, m, and gravitational, mg, masses and was tested in numerous occasions with normal matter at relatively low energies. However, there is no confirmation for the matter and antimatter at high energies. For the antimatter the situation is even less clear - current direct observations of trapped antihydrogen suggest the limits - 65

Bulk metal concentrations versus total suspended solids in rivers: Time-invariant & catchment-specific relationships.

PubMed

Nasrabadi, Touraj; Ruegner, Hermann; Schwientek, Marc; Bennett, Jeremy; Fazel Valipour, Shahin; Grathwohl, Peter

2018-01-01

Suspended particles in rivers can act as carriers of potentially bioavailable metal species and are thus an emerging area of interest in river system monitoring. The delineation of bulk metals concentrations in river water into dissolved and particulate components is also important for risk assessment. Linear relationships between bulk metal concentrations in water (CW,tot) and total suspended solids (TSS) in water can be used to easily evaluate dissolved (CW, intercept) and particle-bound metal fluxes (CSUS, slope) in streams (CW,tot = CW + CSUS TSS). In this study, we apply this principle to catchments in Iran (Haraz) and Germany (Ammer, Goldersbach, and Steinlach) that show differences in geology, geochemistry, land use and hydrological characteristics. For each catchment, particle-bound and dissolved concentrations for a suite of metals in water were calculated based on linear regressions of total suspended solids and total metal concentrations. Results were replicable across sampling campaigns in different years and seasons (between 2013 and 2016) and could be reproduced in a laboratory sedimentation experiment. CSUS values generally showed little variability in different catchments and agree well with soil background values for some metals (e.g. lead and nickel) while other metals (e.g. copper) indicate anthropogenic influences. CW was elevated in the Haraz (Iran) catchment, indicating higher bioavailability and potential human and ecological health concerns (where higher values of CSUS/CW are considered as a risk indicator).

Bulk metal concentrations versus total suspended solids in rivers: Time-invariant & catchment-specific relationships

PubMed Central

Ruegner, Hermann; Schwientek, Marc; Bennett, Jeremy; Fazel Valipour, Shahin; Grathwohl, Peter

2018-01-01

Suspended particles in rivers can act as carriers of potentially bioavailable metal species and are thus an emerging area of interest in river system monitoring. The delineation of bulk metals concentrations in river water into dissolved and particulate components is also important for risk assessment. Linear relationships between bulk metal concentrations in water (CW,tot) and total suspended solids (TSS) in water can be used to easily evaluate dissolved (CW, intercept) and particle-bound metal fluxes (CSUS, slope) in streams (CW,tot = CW + CSUS TSS). In this study, we apply this principle to catchments in Iran (Haraz) and Germany (Ammer, Goldersbach, and Steinlach) that show differences in geology, geochemistry, land use and hydrological characteristics. For each catchment, particle-bound and dissolved concentrations for a suite of metals in water were calculated based on linear regressions of total suspended solids and total metal concentrations. Results were replicable across sampling campaigns in different years and seasons (between 2013 and 2016) and could be reproduced in a laboratory sedimentation experiment. CSUS values generally showed little variability in different catchments and agree well with soil background values for some metals (e.g. lead and nickel) while other metals (e.g. copper) indicate anthropogenic influences. CW was elevated in the Haraz (Iran) catchment, indicating higher bioavailability and potential human and ecological health concerns (where higher values of CSUS/CW are considered as a risk indicator). PMID:29342204

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

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

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Risk Classification with an Adaptive Naive Bayes Kernel Machine Model.

PubMed

Minnier, Jessica; Yuan, Ming; Liu, Jun S; Cai, Tianxi

2015-04-22

Genetic studies of complex traits have uncovered only a small number of risk markers explaining a small fraction of heritability and adding little improvement to disease risk prediction. Standard single marker methods may lack power in selecting informative markers or estimating effects. Most existing methods also typically do not account for non-linearity. Identifying markers with weak signals and estimating their joint effects among many non-informative markers remains challenging. One potential approach is to group markers based on biological knowledge such as gene structure. If markers in a group tend to have similar effects, proper usage of the group structure could improve power and efficiency in estimation. We propose a two-stage method relating markers to disease risk by taking advantage of known gene-set structures. Imposing a naive bayes kernel machine (KM) model, we estimate gene-set specific risk models that relate each gene-set to the outcome in stage I. The KM framework efficiently models potentially non-linear effects of predictors without requiring explicit specification of functional forms. In stage II, we aggregate information across gene-sets via a regularization procedure. Estimation and computational efficiency is further improved with kernel principle component analysis. Asymptotic results for model estimation and gene set selection are derived and numerical studies suggest that the proposed procedure could outperform existing procedures for constructing genetic risk models.

Reduced γ-γ time walk to below 50 ps using the multiplexed-start and multiplexed-stop fast-timing technique with LaBr3(Ce) detectors

NASA Astrophysics Data System (ADS)

Régis, J.-M.; Saed-Samii, N.; Rudigier, M.; Ansari, S.; Dannhoff, M.; Esmaylzadeh, A.; Fransen, C.; Gerst, R.-B.; Jolie, J.; Karayonchev, V.; Müller-Gatermann, C.; Stegemann, S.

2016-07-01

The electronic γ-γ fast-timing technique using arrays consisting of many LaBr3(Ce) detectors is a powerful method to determine lifetimes of nuclear excited states with a lower limit of about 5 ps. This method requires the determination of the energy-dependent time walk of the zero time which is represented by the centroid of a prompt γ-γ time distribution. The full-energy peak versus full-energy peak prompt response difference which represents the linearly combined mean γ-γ time walk of a fast-timing array consisting of 8 LaBr3(Ce) detectors was measured using a standard 152Eu γ-ray source for the energy region of 40-1408 keV. The data were acquired using a "multiplexed-start and multiplexed-stop" analogue electronics circuitry and analysed by employing the generalized centroid difference method. Concerning the cylindrical 1.5 in.×1.5 in. LaBr3(Ce) crystals which are coupled to the Hamamatsu R9779 photomultiplier tubes, the best fast-timing array time resolution of 202(3) ps is obtained for the two prompt γ lines of 60Co by using the leading-edge timing principle. When using the zero-crossover timing principle the time resolution is degraded by up to 30%, dependent on the energy and the shaping delay time of the constant fraction discriminator model Ortec 935. The smallest γ-γ time walk to below 50 ps is obtained by using a shaping delay time of about 17 ns and an optimum "time-walk adjustment" needed for detector output pulses with amplitudes smaller than 400 mV.

Implementation of projective measurements with linear optics and continuous photon counting

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

Takeoka, Masahiro; Sasaki, Masahide; Loock, Peter van

2005-02-01

We investigate the possibility of implementing a given projection measurement using linear optics and arbitrarily fast feedforward based on the continuous detection of photons. In particular, we systematically derive the so-called Dolinar scheme that achieves the minimum-error discrimination of binary coherent states. Moreover, we show that the Dolinar-type approach can also be applied to projection measurements in the regime of photonic-qubit signals. Our results demonstrate that for implementing a projection measurement with linear optics, in principle, unit success probability may be approached even without the use of expensive entangled auxiliary states, as they are needed in all known (near-)deterministic linear-opticsmore » proposals.« less

Experimental quantum computing to solve systems of linear equations.

PubMed

Cai, X-D; Weedbrook, C; Su, Z-E; Chen, M-C; Gu, Mile; Zhu, M-J; Li, Li; Liu, Nai-Le; Lu, Chao-Yang; Pan, Jian-Wei

2013-06-07

Solving linear systems of equations is ubiquitous in all areas of science and engineering. With rapidly growing data sets, such a task can be intractable for classical computers, as the best known classical algorithms require a time proportional to the number of variables N. A recently proposed quantum algorithm shows that quantum computers could solve linear systems in a time scale of order log(N), giving an exponential speedup over classical computers. Here we realize the simplest instance of this algorithm, solving 2×2 linear equations for various input vectors on a quantum computer. We use four quantum bits and four controlled logic gates to implement every subroutine required, demonstrating the working principle of this algorithm.

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.

Understanding the Origin of Species with Genome-Scale Data: the Role of Gene Flow

PubMed Central

Sousa, Vitor; Hey, Jody

2017-01-01

As it becomes easier to sequence multiple genomes from closely related species, evolutionary biologists working on speciation are struggling to get the most out of very large population-genomic data sets. Such data hold the potential to resolve evolutionary biology’s long-standing questions about the role of gene exchange in species formation. In principle the new population genomic data can be used to disentangle the conflicting roles of natural selection and gene flow during the divergence process. However there are great challenges in taking full advantage of such data, especially with regard to including recombination in genetic models of the divergence process. Current data, models, methods and the potential pitfalls in using them will be considered here. PMID:23657479

Coupled fluid-structure interaction. Part 1: Theory. Part 2: Application

NASA Technical Reports Server (NTRS)

Felippa, Carlos A.; Ohayon, Roger

1991-01-01

A general three dimensional variational principle is obtained for the motion of an acoustic field enclosed in a rigid or flexible container by the method of canonical decomposition applied to a modified form of the wave equation in the displacement potential. The general principle is specialized to a mixed two-field principle that contains the fluid displacement potential and pressure as independent fields. Semidiscrete finite element equations of motion based on this principle are derived and sample cases are given.

Invasive and non-invasive measurement in medicine and biology: calibration issues

NASA Astrophysics Data System (ADS)

Rolfe, P.; Zhang, Yan; Sun, Jinwei; Scopesi, F.; Serra, G.; Yamakoshi, K.; Tanaka, S.; Yamakoshi, T.; Yamakoshi, Y.; Ogawa, M.

2010-08-01

Invasive and non-invasive measurement sensors and systems perform vital roles in medical care. Devices are based on various principles, including optics, photonics, and plasmonics, electro-analysis, magnetics, acoustics, bio-recognition, etc. Sensors are used for the direct insertion into the human body, for example to be in contact with blood, which constitutes Invasive Measurement. This approach is very challenging technically, as sensor performance (sensitivity, response time, linearity) can deteriorate due to interactions between the sensor materials and the biological environment, such as blood or interstitial fluid. Invasive techniques may also be potentially hazardous. Alternatively, sensors or devices may be positioned external to the body surface, for example to analyse respired breath, thereby allowing safer Non-Invasive Measurement. However, such methods, which are inherently less direct, often requiring more complex calibration algorithms, perhaps using chemometric principles. This paper considers and reviews the issue of calibration in both invasive and non-invasive biomedical measurement systems. Systems in current use usually rely upon periodic calibration checks being performed by clinical staff against a variety of laboratory instruments and QC samples. These procedures require careful planning and overall management if reliable data are to be assured.

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.

Improved assumed-stress hybrid shell element with drilling degrees of freedom for linear stress, buckling, and free vibration analyses

NASA Technical Reports Server (NTRS)

Rengarajan, Govind; Aminpour, Mohammad A.; Knight, Norman F., Jr.

1992-01-01

An improved four-node quadrilateral assumed-stress hybrid shell element with drilling degrees of freedom is presented. The formulation is based on Hellinger-Reissner variational principle and the shape functions are formulated directly for the four-node element. The element has 12 membrane degrees of freedom and 12 bending degrees of freedom. It has nine independent stress parameters to describe the membrane stress resultant field and 13 independent stress parameters to describe the moment and transverse shear stress resultant field. The formulation encompasses linear stress, linear buckling, and linear free vibration problems. The element is validated with standard tests cases and is shown to be robust. Numerical results are presented for linear stress, buckling, and free vibration analyses.

Effective on-site Coulomb interaction and electron configurations in transition-metal complexes from constraint density functional theory

NASA Astrophysics Data System (ADS)

Nawa, Kenji; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

Effective on-site Coulomb interactions (Ueff) and electron configurations in the localized d and f orbitals of metal complexes in transition-metal oxides and organometallic molecules, play a key role in the first-principles search for the true ground-state. However, wide ranges of values in the Ueff parameter of a material, even in the same ionic state, are often reported. Here, we revisit this issue from constraint density functional theory (DFT) by using the full-potential linearized augmented plane wave method. The Ueff parameters for prototypical transition-metal oxides, TMO (TM =Mn, Fe, Co, Ni), were calculated by the second derivative of the total energy functional with respect to the d occupation numbers inside the muffin-tin (MT) spheres as a function of the sphere radius. We find that the calculated Ueff values depend significantly on the MT radius, with a variation of more than 3 eV when the MT radius changes from 2.0 to 2.7 a.u., but importantly an identical valence band structure can be produced in all the cases, with an approximate scaling of Ueff. This indicates that a simple transferability of the Ueff value among different calculation methods is not allowed. We further extend the constraint DFT to treat various electron configurations of the localized d-orbitals in organometallic molecules, TMCp2 (TM =Cr, Mn, Fe, Co, Ni), and find that the calculated Ueff values can reproduce the experimentally determined ground-state electron configurations.

Ultrafast-based projection-reconstruction three-dimensional nuclear magnetic resonance spectroscopy.

PubMed

Mishkovsky, Mor; Kupce, Eriks; Frydman, Lucio

2007-07-21

Recent years have witnessed increased efforts toward the accelerated acquisition of multidimensional nuclear magnetic resonance (nD NMR) spectra. Among the methods proposed to speed up these NMR experiments is "projection reconstruction," a scheme based on the acquisition of a reduced number of two-dimensional (2D) NMR data sets constituting cross sections of the nD time domain being sought. Another proposition involves "ultrafast" spectroscopy, capable of completing nD NMR acquisitions within a single scan. Potential limitations of these approaches include the need for a relatively slow 2D-type serial data collection procedure in the former case, and a need for at least n high-performance, linearly independent gradients and a sufficiently high sensitivity in the latter. The present study introduces a new scheme that comes to address these limitations, by combining the basic features of the projection reconstruction and the ultrafast approaches into a single, unified nD NMR experiment. In the resulting method each member within the series of 2D cross sections required by projection reconstruction to deliver the nD NMR spectrum being sought, is acquired within a single scan with the aid of the 2D ultrafast protocol. Full nD NMR spectra can thus become available by backprojecting a small number of 2D sets, collected using a minimum number of scans. Principles, opportunities, and limitations of the resulting approach, together with demonstrations of its practical advantages, are here discussed and illustrated with a series of three-dimensional homo- and heteronuclear NMR correlation experiments.

First Principles Investigation of Fluorine Based Strontium Series of Perovskites

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2016-11-01

Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method. Several lattice parameters are employed to obtain accurate equilibrium volume (Vo). The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young's modulus, cauchy's pressure, poisson's ratio, shear constant, ratio of elastic anisotropy factor, kleinman's parameter, melting temperature, and lame's coefficient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Furthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF3 to SrRbF3. Calculated cauchy's pressure, poisson's ratio and B/G ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.

Electronic structure and defect properties of selenophosphate Pb2P2Se6 for γ-ray detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; Im, Jino; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Freeman, Arthur J.

Heavy metal chalco-phosphate Pb2P2Se6 has shown a significant promise as an X-ray and γ-ray detector material. To assess the fundamental physical properties important for its performance as detector, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and static dielectric constants. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Pb2P2Se6 is an indirect band gap material with the calculated band gap of 2.0 eV, has small effective masses, which could result in a good carrier mobility-lifetime product μτ , and a very high static dielectric constant, which could lead to high mobility of carriers by screening of charged scattering centers. We further investigated a large set of native defects in Pb2P2Se6 to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are selenium vacancies, followed by lead vacancies, then phosphorus vacancies and antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

[The application status of the linear stapler device in the total laryngectomy].

PubMed

Wang, W U; Wei, X L; Su, J P

2017-01-01

Summary It is very obvious that the linear stapler can shorten the operation time, reduce the incidence of pharyngeal fistula, and shorten the oral feeding time in total laryngectomy. However the stapler was used in the total laryngectomy not as widespread as in gastrointestinal surgery. In order to further understanding the function of the linear stapler device in the total laryngectomy, the stapler's composition, working principle, classification，method to use, operation method, and application of advantages and disadvantages will be reviewed. Copyright© by the Editorial Department of Journal of Clinical Otorhinolaryngology Head and Neck Surgery.

Application of a transonic potential flow code to the static aeroelastic analysis of three-dimensional wings

NASA Technical Reports Server (NTRS)

Whitlow, W., Jr.; Bennett, R. M.

1982-01-01

Since the aerodynamic theory is nonlinear, the method requires the coupling of two iterative processes - an aerodynamic analysis and a structural analysis. A full potential analysis code, FLO22, is combined with a linear structural analysis to yield aerodynamic load distributions on and deflections of elastic wings. This method was used to analyze an aeroelastically-scaled wind tunnel model of a proposed executive-jet transport wing and an aeroelastic research wing. The results are compared with the corresponding rigid-wing analyses, and some effects of elasticity on the aerodynamic loading are noted.

Overview of the CLIC detector and its physics potential

NASA Astrophysics Data System (ADS)

Ström, Rickard

2017-12-01

The CLIC detector and physics study (CLICdp) is an international collaboration that investigates the physics potential of the Compact Linear Collider (CLIC). CLIC is a high-energy electron-positron collider under development, aiming for centre-of-mass energies from a few hundred GeV to 3 TeV. In addition to physics studies based on full Monte Carlo simulations of signal and background processes, CLICdp performs cuttingedge hardware R&D. In this contribution CLICdp will present recent results from physics prospect studies, emphasising Higgs studies. Additionally the new CLIC detector model and the recently updated CLIC baseline staging scenario will be presented.

Carbon nanotubes (CNTs) based strain sensors for a wearable monitoring and biofeedback system for pressure ulcer prevention and rehabilitation.

PubMed

Boissy, Patrick; Genest, Jonathan; Patenaude, Johanne; Poirier, Marie-Sol; Chenel, Vanessa; Béland, Jean-Pierre; Legault, Georges-Auguste; Bernier, Louise; Tapin, Danielle; Beauvais, Jacques

2011-01-01

This paper presents an overview of the functioning principles of CNTs and their electrical and mechanical properties when used as strain sensors and describes a system embodiment for a wearable monitoring and biofeedback platform for use in pressure ulcer prevention and rehabilitation. Two type of CNTs films (multi-layered CNTs film vs purified film) were characterized electrically and mechanically for potential use as source material. The loosely woven CNTs film (multi-layered) showed substantial less sensitivity than the purified CNTs film but had an almost linear response to stress and better mechanical properties. CNTs have the potential to achieve a much higher sensitivity to strain than other piezoresistors based on regular of conductive particles such as commercially available resistive inks and could become an innovative source material for wearable strain sensors. We are currently continuing the characterization of CNTs based strain sensors and exploring their use in a design for 3-axis strain sensors.

Dynamical theory of stability for elastic rods with nonlinear curvature and twist

NASA Technical Reports Server (NTRS)

Wauer, J.

1977-01-01

Considering non-linear terms in the curvature as well as in the twist, the governing boundary value problem for lateral bending of elastic, transverse loaded rods is formulated by means of Hamilton's principle. Using the method of small vibrations, the associated linearized equations of stability are derived, which complete the currently accepted relations. The example of the simplest lateral bending problem illustrates the improved effect of the proposed equations.

Ab initio investigation of the structural and electronic properties of the MgFBrxCl1-x quaternary alloy

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Alidoosti, Mohammad

2014-11-01

In the present work, we have performed first principles calculations to study the structural and electronic properties of the MgFBrxCl1-x quaternary alloys using the pseudo-potential plane wave approach within the framework of density functional theory. By using the optimized initial parameters, we have obtained the physical quantities such as equilibrium lattice constants a and c, cohesive energy and band gap and then fitted the results by a quadratic expression for all x compositions. The results of bulk modulus exhibit nearly linear concentration dependence (LCD) but other quantities show nonlinear dependence. Finally, we have calculated the total and angular momentum decomposed (partial) density of states and determined the contributions of different orbitals of each atoms.

Effects of acoustic- and optical-phonon sidebands on the fundamental optical-absorption edge in crystals and disordered semiconductors

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1990-04-01

We present the results of a parameter-free first-principles theory for the fine structure of the Urbach optical-absorption edge in crystalline and disordered semiconductors. The dominant features are recaptured by means of a simple physical argument based on the most probable potential-well analogy. At finite temperatures, the overall linear exponential Urbach behavior of the subgap optical-absorption coefficient is a consequence of multiple LA-phonon emission and absorption sidebands that accompany the electronic transition. The fine structure of subgap absorption spectra observed in some materials is accounted for by multiple TO-, LO-, and TA-phonon absorption and emission sidebands. Good agreement is found with experimental data on crystalline silicon. The effects of nonadiabaticity in the electron-phonon interaction are calculated.

Buckling analysis of non-prismatic columns based on modified vibration modes

NASA Astrophysics Data System (ADS)

Rahai, A. R.; Kazemi, S.

2008-10-01

In this paper, a new procedure is formulated for the buckling analysis of tapered column members. The calculation of the buckling loads was carried out by using modified vibrational mode shape (MVM) and energy method. The change of stiffness within a column is characterized by introducing a tapering index. It is shown that, the changes in the vibrational mode shapes of a tapered column can be represented by considering a linear combination of various modes of uniform-section columns. As a result, by making use of these modified mode shapes (MVM) and applying the principle of stationary total potential energy, the buckling load of tapered columns can be obtained. Several numerical examples on tapered columns demonstrate the accuracy and efficiency of the proposed analytical method.

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

Patel, Sajan; Petty, Clayton W.; Krafcik, Karen Lee

Electrostatic modes of atomic force microscopy have shown to be non-destructive and relatively simple methods for imaging conductors embedded in insulating polymers. Here we use electrostatic force microscopy to image the dispersion of carbon nanotubes in a latex-based conductive composite, which brings forth features not observed in previously studied systems employing linear polymer films. A fixed-potential model of the probe-nanotube electrostatics is presented which in principle gives access to the conductive nanoparticle's depth and radius, and the polymer film dielectric constant. Comparing this model to the data results in nanotube depths that appear to be slightly above the film–air interface.more » Furthermore, this result suggests that water-mediated charge build-up at the film–air interface may be the source of electrostatic phase contrast in ambient conditions.« less

Genetic algorithms and MCML program for recovery of optical properties of homogeneous turbid media

PubMed Central

Morales Cruzado, Beatriz; y Montiel, Sergio Vázquez; Atencio, José Alberto Delgado

2013-01-01

In this paper, we present and validate a new method for optical properties recovery of turbid media with slab geometry. This method is an iterative method that compares diffuse reflectance and transmittance, measured using integrating spheres, with those obtained using the known algorithm MCML. The search procedure is based in the evolution of a population due to selection of the best individual, i.e., using a genetic algorithm. This new method includes several corrections such as non-linear effects in integrating spheres measurements and loss of light due to the finite size of the sample. As a potential application and proof-of-principle experiment of this new method, we use this new algorithm in the recovery of optical properties of blood samples at different degrees of coagulation. PMID:23504404

Electrostatic attraction between overall neutral surfaces.

PubMed

Adar, Ram M; Andelman, David; Diamant, Haim

2016-08-01

Two overall neutral surfaces with positively and negatively charged domains ("patches") have been shown in recent experiments to exhibit long-range attraction when immersed in an ionic solution. Motivated by the experiments, we calculate analytically the osmotic pressure between such surfaces within the Poisson-Boltzmann framework, using a variational principle for the surface-averaged free energy. The electrostatic potential, calculated beyond the linear Debye-Hückel theory, yields an overall attraction at large intersurface separations, over a wide range of the system's controlled length scales. In particular, the attraction is stronger and occurs at smaller separations for surface patches of larger size and charge density. In this large patch limit, we find that the attraction-repulsion crossover separation is inversely proportional to the square of the patch-charge density and to the Debye screening length.

Temperature dependence of Coulomb oscillations in a few-layer two-dimensional WS2 quantum dot.

PubMed

Song, Xiang-Xiang; Zhang, Zhuo-Zhi; You, Jie; Liu, Di; Li, Hai-Ou; Cao, Gang; Xiao, Ming; Guo, Guo-Ping

2015-11-05

Standard semiconductor fabrication techniques are used to fabricate a quantum dot (QD) made of WS2, where Coulomb oscillations were found. The full-width-at-half-maximum of the Coulomb peaks increases linearly with temperature while the height of the peaks remains almost independent of temperature, which is consistent with standard semiconductor QD theory. Unlike graphene etched QDs, where Coulomb peaks belonging to the same QD can have different temperature dependences, these results indicate the absence of the disordered confining potential. This difference in the potential-forming mechanism between graphene etched QDs and WS2 QDs may be the reason for the larger potential fluctuation found in graphene QDs.

Temperature dependence of Coulomb oscillations in a few-layer two-dimensional WS2 quantum dot

PubMed Central

Song, Xiang-Xiang; Zhang, Zhuo-Zhi; You, Jie; Liu, Di; Li, Hai-Ou; Cao, Gang; Xiao, Ming; Guo, Guo-Ping

2015-01-01

Standard semiconductor fabrication techniques are used to fabricate a quantum dot (QD) made of WS2, where Coulomb oscillations were found. The full-width-at-half-maximum of the Coulomb peaks increases linearly with temperature while the height of the peaks remains almost independent of temperature, which is consistent with standard semiconductor QD theory. Unlike graphene etched QDs, where Coulomb peaks belonging to the same QD can have different temperature dependences, these results indicate the absence of the disordered confining potential. This difference in the potential-forming mechanism between graphene etched QDs and WS2 QDs may be the reason for the larger potential fluctuation found in graphene QDs. PMID:26538164

Warrant Officer Senior Course WOSC Evaluation.

DTIC Science & Technology

1981-07-01

Finance 2 Principles of Economics II I Managerial Accounting (Graduate) I Marketing Management (Graduate) I Principles of Biology 2 Number of Students...34? ’)rocesi, T he 3’’?~- ’ ADP.’- Gon~wcrslo, i li tAdniastr: ja-ln Cili- an Porsonel Management 7 Sl1pplV 0-: --i i 2 Li Support Structlirk! (,r,. ral L.~ i...ing, a ontapuivar* d Ar,2a Soviet Irw CiS Class 81-1 SUBJECT HOURS Techniques of Management I Transactional Analysis 2 Economic Approach and Linear

Quantum Theory of Jaynes' Principle, Bayes' Theorem, and Information

NASA Astrophysics Data System (ADS)

Haken, Hermann

2014-12-01

After a reminder of Jaynes' maximum entropy principle and of my quantum theoretical extension, I consider two coupled quantum systems A,B and formulate a quantum version of Bayes' theorem. The application of Feynman's disentangling theorem allows me to calculate the conditional density matrix ρ (A|B) , if system A is an oscillator (or a set of them), linearly coupled to an arbitrary quantum system B. Expectation values can simply be calculated by means of the normalization factor of ρ (A|B) that is derived.

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.

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

Dong, X; Petrongolo, M; Wang, T

Purpose: A general problem of dual-energy CT (DECT) is that the decomposition is sensitive to noise in the two sets of dual-energy projection data, resulting in severely degraded qualities of decomposed images. We have previously proposed an iterative denoising method for DECT. Using a linear decomposition function, the method does not gain the full benefits of DECT on beam-hardening correction. In this work, we expand the framework of our iterative method to include non-linear decomposition models for noise suppression in DECT. Methods: We first obtain decomposed projections, which are free of beam-hardening artifacts, using a lookup table pre-measured on amore » calibration phantom. First-pass material images with high noise are reconstructed from the decomposed projections using standard filter-backprojection reconstruction. Noise on the decomposed images is then suppressed by an iterative method, which is formulated in the form of least-square estimation with smoothness regularization. Based on the design principles of a best linear unbiased estimator, we include the inverse of the estimated variance-covariance matrix of the decomposed images as the penalty weight in the least-square term. Analytical formulae are derived to compute the variance-covariance matrix from the measured decomposition lookup table. Results: We have evaluated the proposed method via phantom studies. Using non-linear decomposition, our method effectively suppresses the streaking artifacts of beam-hardening and obtains more uniform images than our previous approach based on a linear model. The proposed method reduces the average noise standard deviation of two basis materials by one order of magnitude without sacrificing the spatial resolution. Conclusion: We propose a general framework of iterative denoising for material decomposition of DECT. Preliminary phantom studies have shown the proposed method improves the image uniformity and reduces noise level without resolution loss. In the future, we will perform more phantom studies to further validate the performance of the purposed method. This work is supported by a Varian MRA grant.« less

A 400 KHz line rate 2048 pixel modular SWIR linear array for earth observation applications

NASA Astrophysics Data System (ADS)

Anchlia, Ankur; Vinella, Rosa M.; Wouters, Kristof; Gielen, Daphne; Hooylaerts, Peter; Deroo, Pieter; Ruythooren, Wouter; van der Zanden, Koen; Vermeiren, Jan; Merken, Patrick

2015-10-01

In this paper, we report about a family of linear imaging FPAs sensitive in the [0.9 - 1.7um] band, developed for high speed applications such as LIDAR, wavelength references and OCT analyzers and also for earth observation applications. Fast linear FPAs can also be used in a wide variety of terrestrial applications, including high speed sorting, electro- and photo-luminesce and medical applications. The arrays are based on a modular ROIC design concept: modules of 512 pixels are stitched during fabrication to achieve 512, 1024 and 2048 pixel arrays. In principle, this concept can be extended to any multiple of 512 pixels, the limiting factor being the pixel yield of long InGaAs arrays and the CTE differences in the hybrid setup. Each 512-pixel module has its own on-chip digital sequencer, analog readout chain and 4 output buffers. This modular concept enables a long-linear array to run at a high line rate of 400 KHz irrespective of the array length, which limits the line rate in a traditional linear array. The pixel has a pitch of 12.5um. The detector frontend is based on CTIA (Capacitor Trans-impedance Amplifier), having 5 selectable integration capacitors giving full well from 62x103e- (gain0) to 40x106e- (gain4). An auto-zero circuit limits the detector bias non-uniformity to 5-10mV across broad intensity levels, limiting the input referred dark signal noise to 20e-rms for Tint=3ms at room temperature. An on-chip CDS that follows the CTIA facilitates removal of Reset/KTC noise, CTIA offsets and most of the 1/f noise. The measured noise of the ROIC is 35e-rms in gain0. At a master clock rate of 60MHz and a minimum integration time of 1.4us, the FPAs reach the highest line rate of 400 KHz.

Linear stability analysis of the three-dimensional thermally-driven ocean circulation: application to interdecadal oscillations

NASA Astrophysics Data System (ADS)

Huck, Thierry; Vallis, Geoffrey K.

2001-08-01

What can we learn from performing a linear stability analysis of the large-scale ocean circulation? Can we predict from the basic state the occurrence of interdecadal oscillations, such as might be found in a forward integration of the full equations of motion? If so, do the structure and period of the linearly unstable modes resemble those found in a forward integration? We pursue here a preliminary study of these questions for a case in idealized geometry, in which the full nonlinear behavior can also be explored through forward integrations. Specifically, we perform a three-dimensional linear stability analysis of the thermally-driven circulation of the planetary geostrophic equations. We examine the resulting eigenvalues and eigenfunctions, comparing them with the structure of the interdecadal oscillations found in the fully nonlinear model in various parameter regimes. We obtain a steady state by running the time-dependent, nonlinear model to equilibrium using restoring boundary conditions on surface temperature. If the surface heat fluxes are then diagnosed, and these values applied as constant flux boundary conditions, the nonlinear model switches into a state of perpetual, finite amplitude, interdecadal oscillations. We construct a linearized version of the model by empirically evaluating the tangent linear matrix at the steady state, under both restoring and constant-flux boundary conditions. An eigen-analysis shows there are no unstable eigenmodes of the linearized model with restoring conditions. In contrast, under constant flux conditions, we find a single unstable eigenmode that shows a striking resemblance to the fully-developed oscillations in terms of three-dimensional structure, period and growth rate. The mode may be damped through either surface restoring boundary conditions or sufficiently large horizontal tracer diffusion. The success of this simple numerical method in idealized geometry suggests applications in the study of the stability of the ocean circulation in more realistic configurations, and the possibility of predicting potential oceanic modes, even weakly damped, that might be excited by stochastic atmospheric forcing or mesoscale ocean eddies.

A rectangle-type linear ultrasonic motor using longitudinal vibration transducers with four driving feet.

PubMed

Liu, Yingxiang; Chen, Weishan; Liu, Junkao; Shi, Shengjun

2013-04-01

To make full use of the vibrational energy of a longitudinal transducer, a rectangle-type linear ultrasonic motor with four driving feet is proposed in this paper. This new motor consists of four longitudinal vibration transducers which are arranged in a rectangle and form an enclosed construction. Lead zirconate titanate ceramics are embedded into the middle of the transducer and fastened by a wedge-caulking mechanism. Each transducer includes an exponentially shaped horn located on each end. The horns of the vertical transducers intersect at the base of the horizontal transducers' horns; the tip ends of the horizontal transducers' horns are used as the driving feet. Longitudinal vibrations are superimposed in the motor and generate elliptical movements at the tip ends of the horns. The working principle of the proposed motor is analyzed. The resonance frequencies of two working modes are tuned to be close to each other by adjusting the structural parameters. Transient analysis is developed to gain the vibration characteristics of the motor. A prototype motor is fabricated and measured. The vibration test results verify the feasibility of the proposed design. Typical output of the prototype is a no-load speed of 928 mm/s and maximum thrust force of 60 N at a voltage of 200 Vrms.

Guiding Principles for Data Requirements

EPA Pesticide Factsheets

The principles in the document are intended to help guide the identification of data needs, promote and optimize full use of existing knowledge, provide consistency in the data request process across all scientific disciplines for pesticide review.

Inertial Frames Without the Relativity Principle: Breaking Lorentz Symmetry

NASA Astrophysics Data System (ADS)

Baccetti, Valentina; Tate, Kyle; Visser, Matt

2015-01-01

We investigate inertial frames in the absence of Lorentz invariance, reconsidering the usual group structure implied by the relativity principle. We abandon the relativity principle, discarding the group structure for the transformations between inertial frames, while requiring these transformations to be at least linear (to preserve homogeneity). In theories with a preferred frame (aether), the set of transformations between inertial frames forms a groupoid/pseudogroup instead of a group, a characteristic essential to evading the von Ignatowsky theorems. In order to understand the dynamics, we also demonstrate that the transformation rules for energy and momentum are in general affine. We finally focus on one specific and compelling model implementing a minimalist violation of Lorentz invariance.

Data principles for the U.S. Global Change Research Program

NASA Technical Reports Server (NTRS)

Ludwig, George H.; Shaffer, Lisa R.

1991-01-01

The U.S. Interagency Working Group on Data Management for Global Change has developed a set of data management and access principles. The overall purpose of these statements of principle is to stimulate responsible stewardship for data and related information and to facilitate full and open access to them. These statements have been accepted by the U.S. Agencies responsible for the Global Change Research Program. The statements of principle are presented and discussed.

From Frozen Ties to Strategic Engagement: U.S.-Iranian Relationship in 2030

DTIC Science & Technology

2015-05-01

rest xiv on the principle and practice of selective engagement, but with an understanding and direction to a more full-fledged strategic relationship...likely rest on the principle and practice of selective engagement, but with an understanding and direction to a more full-fledged strategic...occasionally rebuffed U.S. engagement at- tempts, citing Washington’s lack of respect. The lack of understanding in Washington of diverg- ing views of

Full-field drift Hamiltonian particle orbits in 3D geometry

NASA Astrophysics Data System (ADS)

Cooper, W. A.; Graves, J. P.; Brunner, S.; Isaev, M. Yu

2011-02-01

A Hamiltonian/Lagrangian theory to describe guiding centre orbit drift motion which is canonical in the Boozer coordinate frame has been extended to include full electromagnetic perturbed fields in anisotropic pressure 3D equilibria with nested magnetic flux surfaces. A redefinition of the guiding centre velocity to eliminate the motion due to finite equilibrium radial magnetic fields and the choice of a gauge condition that sets the radial component of the electromagnetic vector potential to zero are invoked to guarantee that the Boozer angular coordinates retain the canonical structure. The canonical momenta are identified and the guiding centre particle radial drift motion and parallel gyroradius evolution are derived. The particle coordinate position is linearly modified by wave-particle interactions. All the nonlinear wave-wave interactions appear explicitly only in the evolution of the parallel gyroradius. The radial variation of the electrostatic potential is related to the binormal component of the displacement vector for MHD-type perturbations. The electromagnetic vector potential projections can then be determined from the electrostatic potential and the radial component of the MHD displacement vector.

Applicability of CHSST Maglev technology for U.S. urban transportation

DOT National Transportation Integrated Search

2003-06-01

This report discusses the Chubu HSST technology applicability to U.S. urban transportation. This low speed system based on the principle of electromagnetic levitation by attractive suspension and propulsion by vehicle mounted linear induction motors ...

Principle component analysis and linear discriminant analysis of multi-spectral autofluorescence imaging data for differentiating basal cell carcinoma and healthy skin

NASA Astrophysics Data System (ADS)

Chernomyrdin, Nikita V.; Zaytsev, Kirill I.; Lesnichaya, Anastasiya D.; Kudrin, Konstantin G.; Cherkasova, Olga P.; Kurlov, Vladimir N.; Shikunova, Irina A.; Perchik, Alexei V.; Yurchenko, Stanislav O.; Reshetov, Igor V.

2016-09-01

In present paper, an ability to differentiate basal cell carcinoma (BCC) and healthy skin by combining multi-spectral autofluorescence imaging, principle component analysis (PCA), and linear discriminant analysis (LDA) has been demonstrated. For this purpose, the experimental setup, which includes excitation and detection branches, has been assembled. The excitation branch utilizes a mercury arc lamp equipped with a 365-nm narrow-linewidth excitation filter, a beam homogenizer, and a mechanical chopper. The detection branch employs a set of bandpass filters with the central wavelength of spectral transparency of λ = 400, 450, 500, and 550 nm, and a digital camera. The setup has been used to study three samples of freshly excised BCC. PCA and LDA have been implemented to analyze the data of multi-spectral fluorescence imaging. Observed results of this pilot study highlight the advantages of proposed imaging technique for skin cancer diagnosis.

Testing the Einstein's equivalence principle with polarized gamma-ray bursts

NASA Astrophysics Data System (ADS)

Yang, Chao; Zou, Yuan-Chuan; Zhang, Yue-Yang; Liao, Bin; Lei, Wei-Hua

2017-07-01

The Einstein's equivalence principle can be tested by using parametrized post-Newtonian parameters, of which the parameter γ has been constrained by comparing the arrival times of photons with different energies. It has been constrained by a variety of astronomical transient events, such as gamma-ray bursts (GRBs), fast radio bursts as well as pulses of pulsars, with the most stringent constraint of Δγ ≲ 10-15. In this Letter, we consider the arrival times of lights with different circular polarization. For a linearly polarized light, it is the combination of two circularly polarized lights. If the arrival time difference between the two circularly polarized lights is too large, their combination may lose the linear polarization. We constrain the value of Δγp < 1.6 × 10-27 by the measurement of the polarization of GRB 110721A, which is the most stringent constraint ever achieved.

Shallow Water Quasi-Geostrophic Theory on the Sphere

NASA Astrophysics Data System (ADS)

Schubert, Wayne H.; Taft, Richard K.; Silvers, Levi G.

2009-02-01

Quasi-geostrophic theory forms the basis for much of our understanding of mid-latitude atmospheric dynamics. The theory is typically presented in either its f-plane form or its β-plane form. However, for many applications, including diagnostic use in global climate modeling, a fully spherical version would be most useful. Such a global theory does in fact exist and has for many years, but few in the scientific community seem to have ever been aware of it. In the context of shallow water dynamics, it is shown that the spherical version of quasigeostrophic theory is easily derived (re-derived) based on a partitioning of the flow between nondivergent and irrotational components, as opposed to a partitioning between geostrophic and ageostrophic components. In this way, the invertibility principle is expressed as a relation between the streamfunction and the potential vorticity, rather than between the geopotential and the potential vorticity. This global theory is then extended by showing that the invertibility principle can be solved analytically using spheroidal harmonic transforms, an advancement that greatly improves the usefulness of this "forgotten" theory. When the governing equation for the time evolution of the potential vorticity is linearized about a state of rest, a simple Rossby-Haurwitz wave dispersion relation is derived and examined. These waves have a horizontal structure described by spheroidal harmonics, and the Rossby-Haurwitz wave frequencies are given in terms of the eigenvalues of the spheroidal harmonic operator. Except for sectoral harmonics with low zonal wavenumber, the quasi-geostrophic Rossby-Haurwitz frequencies agree very well with those calculated from the primitive equations. One of the many possible applications of spherical quasi-geostrophic theory is to the study of quasi-geostrophic turbulence on the sphere. In this context, the theory is used to derive an anisotropic Rhines barrier in three-dimensional wavenumber space.

Some New Results in Astrophysical Problems of Nonlinear Theory of Radiative Transfer

NASA Astrophysics Data System (ADS)

Pikichyan, H. V.

2017-07-01

In the interpretation of the observed astrophysical spectra, a decisive role is related to nonlinear problems of radiative transfer, because the processes of multiple interactions of matter of cosmic medium with the exciting intense radiation ubiquitously occur in astrophysical objects, and in their vicinities. Whereas, the intensity of the exciting radiation changes the physical properties of the original medium, and itself was modified, simultaneously, in a self-consistent manner under its influence. In the present report, we show that the consistent application of the principle of invariance in the nonlinear problem of bilateral external illumination of a scattering/absorbing one-dimensional anisotropic medium of finite geometrical thickness allows for simplifications that were previously considered as a prerogative only of linear problems. The nonlinear problem is analyzed through the three methods of the principle of invariance: (i) an adding of layers, (ii) its limiting form, described by differential equations of invariant imbedding, and (iii) a transition to the, so-called, functional equations of the "Ambartsumyan's complete invariance". Thereby, as an alternative to the Boltzmann equation, a new type of equations, so-called "kinetic equations of equivalence", are obtained. By the introduction of new functions - the so-called "linear images" of solution of nonlinear problem of radiative transfer, the linear structure of the solution of the nonlinear problem under study is further revealed. Linear images allow to convert naturally the statistical characteristics of random walk of a "single quantum" or their "beam of unit intensity", as well as widely known "probabilistic interpretation of phenomena of transfer", to the field of nonlinear problems. The structure of the equations obtained for determination of linear images is typical of linear problems.

Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

NASA Astrophysics Data System (ADS)

Artrith, Nongnuch; Urban, Alexander; Ceder, Gerbrand

2018-06-01

The atomistic modeling of amorphous materials requires structure sizes and sampling statistics that are challenging to achieve with first-principles methods. Here, we propose a methodology to speed up the sampling of amorphous and disordered materials using a combination of a genetic algorithm and a specialized machine-learning potential based on artificial neural networks (ANNs). We show for the example of the amorphous LiSi alloy that around 1000 first-principles calculations are sufficient for the ANN-potential assisted sampling of low-energy atomic configurations in the entire amorphous LixSi phase space. The obtained phase diagram is validated by comparison with the results from an extensive sampling of LixSi configurations using molecular dynamics simulations and a general ANN potential trained to ˜45 000 first-principles calculations. This demonstrates the utility of the approach for the first-principles modeling of amorphous materials.

Plasmonic micropolarizers for full Stokes vector imaging

NASA Astrophysics Data System (ADS)

Peltzer, J. J.; Bachman, K. A.; Rose, J. W.; Flammer, P. D.; Furtak, T. E.; Collins, R. T.; Hollingsworth, R. E.

2012-06-01

Polarimetric imaging using micropolarizers integrated on focal plane arrays has previously been limited to the linear components of the Stokes vector because of the lack of an effective structure with selectivity to circular polarization. We discuss a plasmonic micropolarizing filter that can be tuned for linear or circular polarization as well as wavelength selectivity from blue to infrared (IR) through simple changes in its horizontal geometry. The filter consists of a patterned metal film with an aperture in a central cavity that is surrounded by gratings that couple to incoming light. The aperture and gratings are covered with a transparent dielectric layer to form a surface plasmon slab waveguide. A metal cap covers the aperture and forms a metal-insulator-metal (MIM) waveguide. Structures with linear apertures and gratings provide sensitivity to linear polarization, while structures with circular apertures and spiral gratings give circular polarization selectivity. Plasmonic TM modes are transmitted down the MIM waveguide while the TE modes are cut off due to the sub-wavelength dielectric thickness, providing the potential for extremely high extinction ratios. Experimental results are presented for micropolarizers fabricated on glass or directly into the Ohmic contact metallization of silicon photodiodes. Extinction ratios for linear polarization larger than 3000 have been measured.

Cross-beam energy transfer: On the accuracy of linear stationary models in the linear kinetic regime

NASA Astrophysics Data System (ADS)

Debayle, A.; Masson-Laborde, P.-E.; Ruyer, C.; Casanova, M.; Loiseau, P.

2018-05-01

We present an extensive numerical study by means of particle-in-cell simulations of the energy transfer that occurs during the crossing of two laser beams. In the linear regime, when ions are not trapped in the potential well induced by the laser interference pattern, a very good agreement is obtained with a simple linear stationary model, provided the laser intensity is sufficiently smooth. These comparisons include different plasma compositions to cover the strong and weak Landau damping regimes as well as the multispecies case. The correct evaluation of the linear Landau damping at the phase velocity imposed by the laser interference pattern is essential to estimate the energy transfer rate between the laser beams, once the stationary regime is reached. The transient evolution obtained in kinetic simulations is also analysed by means of a full analytical formula that includes 3D beam energy exchange coupled with the ion acoustic wave response. Specific attention is paid to the energy transfer when the laser presents small-scale inhomogeneities. In particular, the energy transfer is reduced when the laser inhomogeneities are comparable with the Landau damping characteristic length of the ion acoustic wave.

Non-linear modeling of RF in fusion grade plasmas

NASA Astrophysics Data System (ADS)

Austin, Travis; Smithe, David; Hakim, Ammar; Jenkins, Thomas

2011-10-01

We are seeking to model nonlinear effects, particularly parametric decay instability in the vicinity of the edge plasma and RF launchers, which is thought to be a potential parasitic loss mechanism. We will use time-domain approaches which treat the full spectrum of modes. Two approaches are being tested for feasibility, a non-linear delta-f particle approach, and a higher order many-fluid closure approach. Our particle approach builds on extensive previous work demonstrating the ability to model IBW waves (one of the PDI daughter waves) with a linear delta-f particle model. Here we report on the performance of such simulations when the linear constraint is relaxed, and in particular on the ability of the low-noise loading scheme, specially developed for RF and ion-time scale physics, to operate and maintain low noise in the non-linear regime. Similarly, a novel high-order closure of the fluid equations is necessary to model the IBW and higher harmonics. We will report on the benchmarking of the fluid closure, and its ability to model the anticipated pump and daughter waves in a PDI scenario. This research supported by US DOE Grant # DE-SC0006242.

Shape dynamics and Mach's principles: Gravity from conformal geometrodynamics

NASA Astrophysics Data System (ADS)

Gryb, Sean

2012-04-01

In this PhD thesis, we develop a new approach to classical gravity starting from Mach's principles and the idea that the local shape of spatial configurations is fundamental. This new theory, "shape dynamics", is equivalent to general relativity but differs in an important respect: shape dynamics is a theory of dynamic conformal 3-geometry, not a theory of spacetime. Equivalence is achieved by trading foliation invariance for local conformal invariance (up to a global scale). After the trading, what is left is a gauge theory invariant under 3d diffeomorphisms and conformal transformations that preserve the volume of space. The local canonical constraints are linear and the constraint algebra closes with structure constants. Shape dynamics, thus, provides a novel new starting point for quantum gravity. The procedure for the trading of symmetries was inspired by a technique called "best matching". We explain best matching and its relation to Mach's principles. The key features of best matching are illustrated through finite dimensional toy models. A general picture is then established where relational theories are treated as gauge theories on configuration space. Shape dynamics is then constructed by applying best matching to conformal geometry. We then study shape dynamics in more detail by computing its Hamiltonian and Hamilton-Jacobi functional perturbatively. This thesis is intended as a pedagogical but complete introduction to shape dynamics and the Machian ideas that led to its discovery. The reader is encouraged to start with the introduction, which gives a conceptual outline and links to the relevant sections in the text for a more rigorous exposition. When full rigor is lacking, references to the literature are given. It is hoped that this thesis may provide a starting point for anyone interested in learning about shape dynamics.

Calibration of z-axis linearity for arbitrary optical topography measuring instruments

NASA Astrophysics Data System (ADS)

Eifler, Matthias; Seewig, Jörg; Hering, Julian; von Freymann, Georg

2015-05-01

The calibration of the height axis of optical topography measurement instruments is essential for reliable topography measurements. A state of the art technology for the calibration of the linearity and amplification of the z-axis is the use of step height artefacts. However, a proper calibration requires numerous step heights at different positions within the measurement range. The procedure is extensive and uses artificial surface structures that are not related to real measurement tasks. Concerning these limitations, approaches should to be developed that work for arbitrary topography measurement devices and require little effort. Hence, we propose calibration artefacts which are based on the 3D-Abbott-Curve and image desired surface characteristics. Further, real geometric structures are used as an initial point of the calibration artefact. Based on these considerations, an algorithm is introduced which transforms an arbitrary measured surface into a measurement artefact for the z-axis linearity. The method works both for profiles and topographies. For considering effects of manufacturing, measuring, and evaluation an iterative approach is chosen. The mathematical impact of these processes can be calculated with morphological signal processing. The artefact is manufactured with 3D laser lithography and characterized with different optical measurement devices. An introduced calibration routine can calibrate the entire z-axis-range within one measurement and minimizes the required effort. With the results it is possible to locate potential linearity deviations and to adjust the z-axis. Results of different optical measurement principles are compared in order to evaluate the capabilities of the new artefact.

Optical vibration measurement of mechatronics devices

NASA Astrophysics Data System (ADS)

Yanabe, Shigeo

1993-09-01

An optical vibration measuring system which enables to detect both linear and angular displacement of 25 nm and 5 prad was developed. The system is mainly composed of a He-Ne laser, a displacement detecting photo-diode and lenses, and has linear and angular displacement magnification mechanism using two different principles of optical lever. The system was applied to measure vibrational characteristics of magnetic head slider of hard disk drives and to measure stator teeth driving velocities of ultrasonic motor.

Electromagnetic momentum and the energy–momentum tensor in a linear medium with magnetic and dielectric properties

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

Crenshaw, Michael E., E-mail: michael.e.crenshaw4.civ@mail.mil

2014-04-15

In a continuum setting, the energy–momentum tensor embodies the relations between conservation of energy, conservation of linear momentum, and conservation of angular momentum. The well-defined total energy and the well-defined total momentum in a thermodynamically closed system with complete equations of motion are used to construct the total energy–momentum tensor for a stationary simple linear material with both magnetic and dielectric properties illuminated by a quasimonochromatic pulse of light through a gradient-index antireflection coating. The perplexing issues surrounding the Abraham and Minkowski momentums are bypassed by working entirely with conservation principles, the total energy, and the total momentum. We derivemore » electromagnetic continuity equations and equations of motion for the macroscopic fields based on the material four-divergence of the traceless, symmetric total energy–momentum tensor. We identify contradictions between the macroscopic Maxwell equations and the continuum form of the conservation principles. We resolve the contradictions, which are the actual fundamental issues underlying the Abraham–Minkowski controversy, by constructing a unified version of continuum electrodynamics that is based on establishing consistency between the three-dimensional Maxwell equations for macroscopic fields, the electromagnetic continuity equations, the four-divergence of the total energy–momentum tensor, and a four-dimensional tensor formulation of electrodynamics for macroscopic fields in a simple linear medium.« less

Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

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

D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it; Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it; Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it

2014-12-28

A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmannmore » inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.« less

Stratification for the propensity score compared with linear regression techniques to assess the effect of treatment or exposure.

PubMed

Senn, Stephen; Graf, Erika; Caputo, Angelika

2007-12-30

Stratifying and matching by the propensity score are increasingly popular approaches to deal with confounding in medical studies investigating effects of a treatment or exposure. A more traditional alternative technique is the direct adjustment for confounding in regression models. This paper discusses fundamental differences between the two approaches, with a focus on linear regression and propensity score stratification, and identifies points to be considered for an adequate comparison. The treatment estimators are examined for unbiasedness and efficiency. This is illustrated in an application to real data and supplemented by an investigation on properties of the estimators for a range of underlying linear models. We demonstrate that in specific circumstances the propensity score estimator is identical to the effect estimated from a full linear model, even if it is built on coarser covariate strata than the linear model. As a consequence the coarsening property of the propensity score-adjustment for a one-dimensional confounder instead of a high-dimensional covariate-may be viewed as a way to implement a pre-specified, richly parametrized linear model. We conclude that the propensity score estimator inherits the potential for overfitting and that care should be taken to restrict covariates to those relevant for outcome. Copyright (c) 2007 John Wiley & Sons, Ltd.

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

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.

Optimization design of the angle detecting system used in the fast steering mirror

NASA Astrophysics Data System (ADS)

Ni, Ying-xue; Wu, Jia-bin; San, Xiao-gang; Gao, Shi-jie; Ding, Shao-hang; Wang, Jing; Wang, Tao; Wang, Hui-xian

2018-01-01

In this paper, in order to design a fast steering mirror (FSM) with large deflection angle and high linearity, a deflection angle detecting system (DADS) using quadrant detector (QD) is developed. And the mathematical model describing DADS is established by analyzing the principle of position detecting and error characteristics of QD. Based on this mathematical model, the variation tendencies of deflection angle and linearity of FSM are simulated. Then, by changing the parameters of the DADS, the optimization of deflection angle and linearity of FSM is demonstrated. Finally, a QD-based FSM is designed based on this method, which achieves ±2° deflection angle and 0.72% and 0.68% linearity along x and y axis, respectively. Moreover, this method will be beneficial to the design of large deflection angle and high linearity FSM.

Investigation of a tubular dual-stator flux-switching permanent-magnet linear generator for free-piston energy converter

NASA Astrophysics Data System (ADS)

Sui, Yi; Zheng, Ping; Tong, Chengde; Yu, Bin; Zhu, Shaohong; Zhu, Jianguo

2015-05-01

This paper describes a tubular dual-stator flux-switching permanent-magnet (PM) linear generator for free-piston energy converter. The operating principle, topology, and design considerations of the machine are investigated. Combining the motion characteristic of free-piston Stirling engine, a tubular dual-stator PM linear generator is designed by finite element method. Some major structural parameters, such as the outer and inner radii of the mover, PM thickness, mover tooth width, tooth width of the outer and inner stators, etc., are optimized to improve the machine performances like thrust capability and power density. In comparison with conventional single-stator PM machines like moving-magnet linear machine and flux-switching linear machine, the proposed dual-stator flux-switching PM machine shows advantages in higher mass power density, higher volume power density, and lighter mover.

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

A Canadian framework for applying the precautionary principle to public health issues.

PubMed

Weir, Erica; Schabas, Richard; Wilson, Kumanan; Mackie, Chris

2010-01-01

The precautionary principle has influenced environmental and public health policy. It essentially states that complete evidence of a potential risk is not required before action is taken to mitigate the effects of the potential risk. The application of precaution to public health issues is not straightforward and could paradoxically cause harm to the public's health when applied inappropriately. To avoid this, we propose a framework for applying the precautionary principle to potential public health risks. The framework consists of ten guiding questions to help establish whether a proposed application of the precautionary principle on a public health matter is based on adequacy of the evidence of causation, severity of harm and acceptability of the precautionary measures.

Plan of Action for Real-World Translation of LGBTQ Health and Aging Research.

PubMed

Fredriksen-Goldsen, Karen I; Kim, Hyun-Jun; McKenzie, Glenise L; Krinsky, Lisa; Emlet, Charles A

2017-12-01

Despite accumulating evidence of health disparities, there exists limited translational research to enhance optimal health and aging of lesbian, gay, bisexual, transgender, and queer-identified * (LGBTQ) older adults. Based on the Health Equity Promotion Model that addresses the distinct needs and strengths of LGBTQ older adults, we underscore the important role of collaborations among researchers, practitioners, and communities to build community capacity. Given the rapidly shifting context, we advance principles to guide future work that will enhance translational research and the development of evidence-based practice so that LGBTQ older adults can reach their full health potential.

Effect of Dimension and Shape of Magnet on the Performance AC Generator with Translation Motion

NASA Astrophysics Data System (ADS)

Indriani, A.; Dimas, S.; Hendra

2018-02-01

The development of power plants using the renewable energy sources is very rapid. Renewable energy sources used solar energy, wind energy, ocean wave energy and other energy. All of these renewable energy sources require a processing device or a change of motion system to become electrical energy. One processing device is a generator which have work principle of converting motion (mechanical) energy into electrical energy with rotary shaft, blade and other motion components. Generator consists of several types of rotation motion and linear motion (translational). The generator have components such as rotor, stator and anchor. In the rotor and stator having magnet and winding coil as an electric generating part of the electric motion force. Working principle of AC generator with linear motion (translation) also apply the principle of Faraday that is using magnetic induction which change iron magnet to produce magnetic flux. Magnetic flux is captured by the stator to be converted into electrical energy. Linear motion generators consist of linear induction machine, wound synchronous machine field, and permanent magnet synchronous [1]. Performance of synchronous generator of translation motion is influenced by magnet type, magnetic shape, coil winding, magnetic and coil spacing and others. In this paper focus on the neodymium magnet with varying shapes, number of coil windings and gap of magnetic distances. This generator work by using pneumatic mechanism (PLTGL) for power plants system. Result testing of performance AC generator translation motion obtained that maximum voltage, current and power are 63 Volt for diameter winding coil 0.15 mm, number of winding coil 13000 and distance of magnet 20 mm. For effect shape of magnet, maximum voltage happen on rectangle magnet 30x20x5 mm with 4.64 Volt. Voltage and power on effect of diameter winding coil is 14.63 V and 17.82 W at the diameter winding coil 0.7 and number of winding coil is 1260 with the distance of magnet 25 mm.

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.

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.

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

Damn the Permanganate Volcanoes: Full Principles Ahead.

ERIC Educational Resources Information Center

Pilar, Frank L.

1981-01-01

Discusses whether chemistry should be taught using a purely descriptive approach or using the current "principles" approach. Considers what sort of background should be provided given the uses students are most apt to make of their general chemistry training. (SK)

Students’ difficulties in solving linear equation problems

NASA Astrophysics Data System (ADS)

Wati, S.; Fitriana, L.; Mardiyana

2018-03-01

A linear equation is an algebra material that exists in junior high school to university. It is a very important material for students in order to learn more advanced mathematics topics. Therefore, linear equation material is essential to be mastered. However, the result of 2016 national examination in Indonesia showed that students’ achievement in solving linear equation problem was low. This fact became a background to investigate students’ difficulties in solving linear equation problems. This study used qualitative descriptive method. An individual written test on linear equation tasks was administered, followed by interviews. Twenty-one sample students of grade VIII of SMPIT Insan Kamil Karanganyar did the written test, and 6 of them were interviewed afterward. The result showed that students with high mathematics achievement donot have difficulties, students with medium mathematics achievement have factual difficulties, and students with low mathematics achievement have factual, conceptual, operational, and principle difficulties. Based on the result there is a need of meaningfulness teaching strategy to help students to overcome difficulties in solving linear equation problems.

Density-functional formulation of the generalized pseudopotential theory. III. Transition-metal interatomic potentials

NASA Astrophysics Data System (ADS)

Moriarty, John A.

1988-08-01

The first-principles, density-functional version of the generalized pseudopotential theory (GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 (1982)] for empty- and filled-d-band metals is here extended to pure transition metals with partially filled d bands. The present focus is on a rigorous, real-space expansion of the bulk total energy in terms of widely transferable, structure-independent interatomic potentials, including both central-force pair interactions and angular-force triplet and quadruplet interactions. To accomplish this expansion, a specialized set of starting equations is derived from the basic local-density formalism for a pure metal, including refined expansions for the exchange-correlation terms and a simplified yet accurate representation of the cohesive energy. The parent pseudo-Green's-function formalism of the GPT is then used to develop these equations in a plane-wave, localized-d-state basis. In this basis, the cohesive energy divides quite naturally into a large volume component and a smaller structural component. The volume component,which includes all one-ion intra-atomic energy contributions, already gives a good description of the cohesion in lowest order. The structural component is expanded in terms of weak interatomic matrix elements and gives rise to a multi-ion series which establishes the interatomic potentials. Special attention is focused on the dominant d-electron contributions to this series and complete formal results for the two-ion, three-ion, and four-ion d-state potentials (vd2, vd3, and vd4) are derived. In addition, a simplified model is used to demonstrate that while vd3 can be of comparable importance to vd2, vd4 is inherently small and the series is rapidly convergent beyond three-ion interactions. Analytic model forms are also derived for vd2 and vd3 in the case of canonical d bands. In this limit, vd2 is purely attractive and varies with interatomic distance as r-10, while vd3 is weak and attractive for almost empty or filled d bands and maximum in strength and repulsive for half-filled d bands. Full first-principles expressions are then developed for the total two-ion and three-ion potentials and implemented for all 20 3d and 4d transition metals. The first-principles potentials qualitatively display all of the trends predicted by the model results, but they also reflect additional effects, including long-range hybridization tails which must be suitably screened in real-space calculations. Finally, illustrative application of the first-principles potentials is made to the calculation of the [100] phonon spectrum for V and Cr, where the importance of three-ion angular forces is explicitly demonstrated.

Model cerebellar granule cells can faithfully transmit modulated firing rate signals

PubMed Central

Rössert, Christian; Solinas, Sergio; D'Angelo, Egidio; Dean, Paul; Porrill, John

2014-01-01

A crucial assumption of many high-level system models of the cerebellum is that information in the granular layer is encoded in a linear manner. However, granule cells are known for their non-linear and resonant synaptic and intrinsic properties that could potentially impede linear signal transmission. In this modeling study we analyse how electrophysiological granule cell properties and spike sampling influence information coded by firing rate modulation, assuming no signal-related, i.e., uncorrelated inhibitory feedback (open-loop mode). A detailed one-compartment granule cell model was excited in simulation by either direct current or mossy-fiber synaptic inputs. Vestibular signals were represented as tonic inputs to the flocculus modulated at frequencies up to 20 Hz (approximate upper frequency limit of vestibular-ocular reflex, VOR). Model outputs were assessed using estimates of both the transfer function, and the fidelity of input-signal reconstruction measured as variance-accounted-for. The detailed granule cell model with realistic mossy-fiber synaptic inputs could transmit information faithfully and linearly in the frequency range of the vestibular-ocular reflex. This was achieved most simply if the model neurons had a firing rate at least twice the highest required frequency of modulation, but lower rates were also adequate provided a population of neurons was utilized, especially in combination with push-pull coding. The exact number of neurons required for faithful transmission depended on the precise values of firing rate and noise. The model neurons were also able to combine excitatory and inhibitory signals linearly, and could be replaced by a simpler (modified) integrate-and-fire neuron in the case of high tonic firing rates. These findings suggest that granule cells can in principle code modulated firing-rate inputs in a linear manner, and are thus consistent with the high-level adaptive-filter model of the cerebellar microcircuit. PMID:25352777

FINAL REPORT "Extreme non-linear optics of plasmas" Pierre Michel (16-LW-022)

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

Michel, Pierre

2017-11-03

Large laser facilities such as the National Ignition Facility (NIF) are typically limited in performance and physical scale (and thus cost) by optics damage. In this LDRD, we investigated a radically new way to manipulate light at extreme powers and energies, where “traditional” (crystal-based) optical elements are replaced by a medium that is already “broken” and thus does not suffer from optics damage: a plasma. Our method consisted in applying multiple lasers into plasmas to imprint refractive micro-structures with optical properties designed to be similar to those of crystals or dielectric structures used in optics. In particular, we focused ourmore » efforts on two elements used to manipulate the polarization of lasers (i.e. the orientation of the light’s electric field vector): i) a polarizer, which only lets a given polarization direction pass and blocks the others, and ii) a “Pockels cell”, which can “rotate” the polarization direction or convert it from linear to elliptical or circular. These two elements are essential building blocks in almost all laser systems – for example, they can be combined to design optical gates. Here, we introduced the new concepts of a “plasma polarizer” and a “plasma Pockels cell”. Both concepts were demonstrated in proof-of-principle laboratory experiments in this LDRD. We also demonstrated that such laser-plasma systems could be used to provide full control of the refractive index of plasmas as well as their dispersion (variation of the index vs. the light wavelength), which constituted the basis for a final experiment aimed at demonstrating the feasibility of “slow light” in plasmas, i.e. the capability to slow down a light pulse almost to a full stop.« less

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.

[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.

Algorithm-enabled partial-angular-scan configurations for dual-energy CT.

PubMed

Chen, Buxin; Zhang, Zheng; Xia, Dan; Sidky, Emil Y; Pan, Xiaochuan

2018-05-01

We seek to investigate an optimization-based one-step method for image reconstruction that explicitly compensates for nonlinear spectral response (i.e., the beam-hardening effect) in dual-energy CT, to investigate the feasibility of the one-step method for enabling two dual-energy partial-angular-scan configurations, referred to as the short- and half-scan configurations, on standard CT scanners without involving additional hardware, and to investigate the potential of the short- and half-scan configurations in reducing imaging dose and scan time in a single-kVp-switch full-scan configuration in which two full rotations are made for collection of dual-energy data. We use the one-step method to reconstruct images directly from dual-energy data through solving a nonconvex optimization program that specifies the images to be reconstructed in dual-energy CT. Dual-energy full-scan data are generated from numerical phantoms and collected from physical phantoms with the standard single-kVp-switch full-scan configuration, whereas dual-energy short- and half-scan data are extracted from the corresponding full-scan data. Besides visual inspection and profile-plot comparison, the reconstructed images are analyzed also in quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation. Following the performance of a computer-simulation study to verify that the one-step method can reconstruct numerically accurately basis and monochromatic images of numerical phantoms, we reconstruct basis and monochromatic images by using the one-step method from real data of physical phantoms collected with the full-, short-, and half-scan configurations. Subjective inspection based upon visualization and profile-plot comparison reveals that monochromatic images, which are used often in practical applications, reconstructed from the full-, short-, and half-scan data are largely visually comparable except for some differences in texture details. Moreover, quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation indicate that the short- and half-scan configurations yield results in close agreement with the ground-truth information and that of the full-scan configuration. The one-step method considered can compensate effectively for the nonlinear spectral response in full- and partial-angular-scan dual-energy CT. It can be exploited for enabling partial-angular-scan configurations on standard CT scanner without involving additional hardware. Visual inspection and quantitative studies reveal that, with the one-step method, partial-angular-scan configurations considered can perform at a level comparable to that of the full-scan configuration, thus suggesting the potential of the two partial-angular-scan configurations in reducing imaging dose and scan time in the standard single-kVp-switch full-scan CT in which two full rotations are performed. The work also yields insights into the investigation and design of other nonstandard scan configurations of potential practical significance in dual-energy CT. © 2018 American Association of Physicists in Medicine.

Reservoir Computing Beyond Memory-Nonlinearity Trade-off.

PubMed

Inubushi, Masanobu; Yoshimura, Kazuyuki

2017-08-31

Reservoir computing is a brain-inspired machine learning framework that employs a signal-driven dynamical system, in particular harnessing common-signal-induced synchronization which is a widely observed nonlinear phenomenon. Basic understanding of a working principle in reservoir computing can be expected to shed light on how information is stored and processed in nonlinear dynamical systems, potentially leading to progress in a broad range of nonlinear sciences. As a first step toward this goal, from the viewpoint of nonlinear physics and information theory, we study the memory-nonlinearity trade-off uncovered by Dambre et al. (2012). Focusing on a variational equation, we clarify a dynamical mechanism behind the trade-off, which illustrates why nonlinear dynamics degrades memory stored in dynamical system in general. Moreover, based on the trade-off, we propose a mixture reservoir endowed with both linear and nonlinear dynamics and show that it improves the performance of information processing. Interestingly, for some tasks, significant improvements are observed by adding a few linear dynamics to the nonlinear dynamical system. By employing the echo state network model, the effect of the mixture reservoir is numerically verified for a simple function approximation task and for more complex tasks.

Flux-corrected transport algorithms for continuous Galerkin methods based on high order Bernstein finite elements

NASA Astrophysics Data System (ADS)

Lohmann, Christoph; Kuzmin, Dmitri; Shadid, John N.; Mabuza, Sibusiso

2017-09-01

This work extends the flux-corrected transport (FCT) methodology to arbitrary order continuous finite element discretizations of scalar conservation laws on simplex meshes. Using Bernstein polynomials as local basis functions, we constrain the total variation of the numerical solution by imposing local discrete maximum principles on the Bézier net. The design of accuracy-preserving FCT schemes for high order Bernstein-Bézier finite elements requires the development of new algorithms and/or generalization of limiting techniques tailored for linear and multilinear Lagrange elements. In this paper, we propose (i) a new discrete upwinding strategy leading to local extremum bounded low order approximations with compact stencils, (ii) high order variational stabilization based on the difference between two gradient approximations, and (iii) new localized limiting techniques for antidiffusive element contributions. The optional use of a smoothness indicator, based on a second derivative test, makes it possible to potentially avoid unnecessary limiting at smooth extrema and achieve optimal convergence rates for problems with smooth solutions. The accuracy of the proposed schemes is assessed in numerical studies for the linear transport equation in 1D and 2D.

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 study of hydrogen adsorption on carbon nanowires.

NASA Astrophysics Data System (ADS)

Tapia, Alejandro; Aguilera, Luis; Murrieta, Gabriel; de Coss, Romeo

2007-03-01

Recently has been reported a new type of one-dimensional carbon structures. Carbon nanowires formed by a linear carbon-atom chain inside an armchair (5,5) carbon nanotube has been observed using high-resolution transmission electron microscopy. In the present work we have studied the changes in the electronic structure of a carbon nanowires and (5,5) single-walled carbon nanotubes (SWCN) when a hydrogen atom is adsorbed. We used the Density Functional Theory and the calculations where performed by the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the changes in the atomic structure, density of states (LDOS), and the local orbital population. We found charge transfer from the nanotube to the linear chain and the hydrogen atom, the electronic character of the chain and nanotube sub-systems in chain@SWCN is the same that in the corresponding isolated systems, chain or SWCN. But the hydrogen adsorption produced changes in the atomic estructure and the electronic properties. This research was supported by PRIORI-UADY under Grant No. FING-05-004 and Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grants No. 43830-F and 49985-J.

Dynamic intersectoral models with power-law memory

NASA Astrophysics Data System (ADS)

Tarasova, Valentina V.; Tarasov, Vasily E.

2018-01-01

Intersectoral dynamic models with power-law memory are proposed. The equations of open and closed intersectoral models, in which the memory effects are described by the Caputo derivatives of non-integer orders, are derived. We suggest solutions of these equations, which have the form of linear combinations of the Mittag-Leffler functions and which are characterized by different effective growth rates. Examples of intersectoral dynamics with power-law memory are suggested for two sectoral cases. We formulate two principles of intersectoral dynamics with memory: the principle of changing of technological growth rates and the principle of domination change. It has been shown that in the input-output economic dynamics the effects of fading memory can change the economic growth rate and dominant behavior of economic sectors.

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.

Study of HV Dielectrics for High Frequency Operation in Linear and Nonlinear Transmission Lines (NLTLs) and Simulation and Development of Hybrid Nonlinear Lines for RF Generation

DTIC Science & Technology

2016-01-27

presented. Besides, Spice simulation provides an excellent way of studying the NLTL principle operation by comparing them with the experimental...high voltage nonlinear capacitive line (NLCL) using commercial BT and PZT ceramic capacitors. Corresponding NLCL Spice simulation is provided for...which causes a long tail on the output pulse. In special for PZT, Spice simulation of a line with respective linear capacitors illustrates its weak

Efficient hybrid-symbolic methods for quantum mechanical calculations

NASA Astrophysics Data System (ADS)

Scott, T. C.; Zhang, Wenxing

2015-06-01

We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.

Tunable vertical-cavity surface-emitting laser with feedback to implement a pulsed neural model. 1. Principles and experimental demonstration.

PubMed

Romariz, Alexandre R S; Wagner, Kelvin H

2007-07-20

An optoelectronic implementation of a modified FitzHugh-Nagumo neuron model is proposed, analyzed, and experimentally demonstrated. The setup uses linear optics and linear electronics for implementing an optical wavelength-domain nonlinearity. The system attains instability through a bifurcation mechanism present in a class of neuron models, a fact that is shown analytically. The implementation exhibits basic features of neural dynamics including threshold, production of short pulses (or spikes), and refractoriness.

Why not private health insurance? 1. Insurance made easy

PubMed Central

Deber, R; Gildiner, A; Baranek, P

1999-01-01

How realistic are proposals to expand the financing of Canadian health care through private insurance, either in a parallel stream or an expanded supplementary tier? Any successful business requires that revenues exceed expenditures. Under a voluntary health insurance plan those at highest risk would be the most likely to seek coverage; insurers working within a competitive market would have to limit their financial risk through such mechanisms as "risk selection" to avoid clients likely to incur high costs and/or imposing caps on the costs covered. It is unlikely that parallel private plans will have a market if a comprehensive public insurance system continues to exist and function well. Although supplementary plans are more congruous with insurance principles, they would raise costs for purchasers and would probably not provide full open-ended coverage to all potential clients. Insurance principles suggest that voluntary insurance plans that shift costs to the private sector would damage the publicly funded system and would be unable to cover costs for all services required. PMID:10497613

Health data use, stewardship, and governance: ongoing gaps and challenges: a report from AMIA's 2012 Health Policy Meeting

PubMed Central

Hripcsak, George; Bloomrosen, Meryl; FlatelyBrennan, Patti; Chute, Christopher G; Cimino, Jim; Detmer, Don E; Edmunds, Margo; Embi, Peter J; Goldstein, Melissa M; Hammond, William Ed; Keenan, Gail M; Labkoff, Steve; Murphy, Shawn; Safran, Charlie; Speedie, Stuart; Strasberg, Howard; Temple, Freda; Wilcox, Adam B

2014-01-01

Large amounts of personal health data are being collected and made available through existing and emerging technological media and tools. While use of these data has significant potential to facilitate research, improve quality of care for individuals and populations, and reduce healthcare costs, many policy-related issues must be addressed before their full value can be realized. These include the need for widely agreed-on data stewardship principles and effective approaches to reduce or eliminate data silos and protect patient privacy. AMIA's 2012 Health Policy Meeting brought together healthcare academics, policy makers, and system stakeholders (including representatives of patient groups) to consider these topics and formulate recommendations. A review of a set of Proposed Principles of Health Data Use led to a set of findings and recommendations, including the assertions that the use of health data should be viewed as a public good and that achieving the broad benefits of this use will require understanding and support from patients. PMID:24169275

Health data use, stewardship, and governance: ongoing gaps and challenges: a report from AMIA's 2012 Health Policy Meeting.

PubMed

Hripcsak, George; Bloomrosen, Meryl; FlatelyBrennan, Patti; Chute, Christopher G; Cimino, Jim; Detmer, Don E; Edmunds, Margo; Embi, Peter J; Goldstein, Melissa M; Hammond, William Ed; Keenan, Gail M; Labkoff, Steve; Murphy, Shawn; Safran, Charlie; Speedie, Stuart; Strasberg, Howard; Temple, Freda; Wilcox, Adam B

2014-01-01

Large amounts of personal health data are being collected and made available through existing and emerging technological media and tools. While use of these data has significant potential to facilitate research, improve quality of care for individuals and populations, and reduce healthcare costs, many policy-related issues must be addressed before their full value can be realized. These include the need for widely agreed-on data stewardship principles and effective approaches to reduce or eliminate data silos and protect patient privacy. AMIA's 2012 Health Policy Meeting brought together healthcare academics, policy makers, and system stakeholders (including representatives of patient groups) to consider these topics and formulate recommendations. A review of a set of Proposed Principles of Health Data Use led to a set of findings and recommendations, including the assertions that the use of health data should be viewed as a public good and that achieving the broad benefits of this use will require understanding and support from patients.

Energy-free machine learning force field for aluminum.

PubMed

Kruglov, Ivan; Sergeev, Oleg; Yanilkin, Alexey; Oganov, Artem R

2017-08-17

We used the machine learning technique of Li et al. (PRL 114, 2015) for molecular dynamics simulations. Atomic configurations were described by feature matrix based on internal vectors, and linear regression was used as a learning technique. We implemented this approach in the LAMMPS code. The method was applied to crystalline and liquid aluminum and uranium at different temperatures and densities, and showed the highest accuracy among different published potentials. Phonon density of states, entropy and melting temperature of aluminum were calculated using this machine learning potential. The results are in excellent agreement with experimental data and results of full ab initio calculations.

An Exploratory Review of Design Principles in Constructivist Gaming Learning Environments

ERIC Educational Resources Information Center

Rosario, Roberto A. Munoz; Widmeyer, George R.

2009-01-01

Creating a design theory for Constructivist Gaming Learning Environment necessitates, among other things, the establishment of design principles. These principles have the potential to help designers produce games, where users achieve higher levels of learning. This paper focuses on twelve design principles: Probing, Distributed, Multiple Routes,…

Progress in understanding heavy-ion stopping

NASA Astrophysics Data System (ADS)

Sigmund, P.; Schinner, A.

2016-09-01

We report some highlights of our work with heavy-ion stopping in the energy range where Bethe stopping theory breaks down. Main tools are our binary stopping theory (PASS code), the reciprocity principle, and Paul's data base. Comparisons are made between PASS and three alternative theoretical schemes (CasP, HISTOP and SLPA). In addition to equilibrium stopping we discuss frozen-charge stopping, deviations from linear velocity dependence below the Bragg peak, application of the reciprocity principle in low-velocity stopping, modeling of equilibrium charges, and the significance of the so-called effective charge.

Polarization and Color Filtering Applied to Enhance Photogrammetric Measurements of Reflective Surfaces

NASA Technical Reports Server (NTRS)

Wells, Jeffrey M.; Jones, Thomas W.; Danehy, Paul M.

2005-01-01

Techniques for enhancing photogrammetric measurement of reflective surfaces by reducing noise were developed utilizing principles of light polarization. Signal selectivity with polarized light was also compared to signal selectivity using chromatic filters. Combining principles of linear cross polarization and color selectivity enhanced signal-to-noise ratios by as much as 800 fold. More typical improvements with combining polarization and color selectivity were about 100 fold. We review polarization-based techniques and present experimental results comparing the performance of traditional retroreflective targeting materials, cornercube targets returning depolarized light, and color selectivity.

A probabilistic Hu-Washizu variational principle

NASA Technical Reports Server (NTRS)

Liu, W. K.; Belytschko, T.; Besterfield, G. H.

1987-01-01

A Probabilistic Hu-Washizu Variational Principle (PHWVP) for the Probabilistic Finite Element Method (PFEM) is presented. This formulation is developed for both linear and nonlinear elasticity. The PHWVP allows incorporation of the probabilistic distributions for the constitutive law, compatibility condition, equilibrium, domain and boundary conditions into the PFEM. Thus, a complete probabilistic analysis can be performed where all aspects of the problem are treated as random variables and/or fields. The Hu-Washizu variational formulation is available in many conventional finite element codes thereby enabling the straightforward inclusion of the probabilistic features into present codes.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

NASA Technical Reports Server (NTRS)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

Multichannel spectral mode of the ALOHA up-conversion interferometer

NASA Astrophysics Data System (ADS)

Lehmann, L.; Darré, P.; Boulogne, H.; Delage, L.; Grossard, L.; Reynaud, F.

2018-06-01

In this paper, we propose a multichannel spectral configuration of the Astronomical Light Optical Hybrid Analysis (ALOHA) instrument dedicated to high-resolution imaging. A frequency conversion process is implemented in each arm of an interferometer to transfer the astronomical light to a shorter wavelength domain. Exploiting the spectral selectivity of this non-linear optical process, we propose to use a set of independent pump lasers in order to simultaneously study multiple spectral channels. This principle is experimentally demonstrated with a dual-channel configuration as a proof-of-principle.

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)].

The development and application of high energy laser protective material

NASA Astrophysics Data System (ADS)

Zhao, Xinying; Hu, Yihua; Zhao, Yizheng

2016-03-01

With the emergence of strong light source, laser weapons in the modern war, the threat of damage to the photoelectric sensor and the human eye, the laser protection technology has begun to be paid attention to and widespread concern. In the laser protective materials, we can divide it into the protective material based on the principle of linear optics and the protective material based on the principle of nonlinear optics. In this paper, two different mechanisms of laser protective materials are introduced, and their development and application are reviewed.

Interpretation of a compositional time series

NASA Astrophysics Data System (ADS)

Tolosana-Delgado, R.; van den Boogaart, K. G.

2012-04-01

Common methods for multivariate time series analysis use linear operations, from the definition of a time-lagged covariance/correlation to the prediction of new outcomes. However, when the time series response is a composition (a vector of positive components showing the relative importance of a set of parts in a total, like percentages and proportions), then linear operations are afflicted of several problems. For instance, it has been long recognised that (auto/cross-)correlations between raw percentages are spurious, more dependent on which other components are being considered than on any natural link between the components of interest. Also, a long-term forecast of a composition in models with a linear trend will ultimately predict negative components. In general terms, compositional data should not be treated in a raw scale, but after a log-ratio transformation (Aitchison, 1986: The statistical analysis of compositional data. Chapman and Hill). This is so because the information conveyed by a compositional data is relative, as stated in their definition. The principle of working in coordinates allows to apply any sort of multivariate analysis to a log-ratio transformed composition, as long as this transformation is invertible. This principle is of full application to time series analysis. We will discuss how results (both auto/cross-correlation functions and predictions) can be back-transformed, viewed and interpreted in a meaningful way. One view is to use the exhaustive set of all possible pairwise log-ratios, which allows to express the results into D(D - 1)/2 separate, interpretable sets of one-dimensional models showing the behaviour of each possible pairwise log-ratios. Another view is the interpretation of estimated coefficients or correlations back-transformed in terms of compositions. These two views are compatible and complementary. These issues are illustrated with time series of seasonal precipitation patterns at different rain gauges of the USA. In this data set, the proportion of annual precipitation falling in winter, spring, summer and autumn is considered a 4-component time series. Three invertible log-ratios are defined for calculations, balancing rainfall in autumn vs. winter, in summer vs. spring, and in autumn-winter vs. spring-summer. Results suggest a 2-year correlation range, and certain oscillatory behaviour in the last balance, which does not occur in the other two.

Dielectric relaxation and electronic structure of double perovskite Sr{sub 2}FeSbO{sub 6}

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

Dutta, Alo; Sinha, T. P.; Shannigrahi, Santiranjan

2008-09-15

The dielectric property and the electronic structure of a double perovskite, Sr{sub 2}FeSbO{sub 6} (SFS) synthesized by solid state reaction technique are investigated. The x-ray diffraction of the sample taken at room temperature shows cubic phase. The scanning electron micrograph of the sample also confirms the formation of the single phase of the material. We have measured the capacitance and conductance of SFS in a frequency range from 50 Hz to 1 MHz and in a temperature range from 163 to 463 K. A relaxation is observed in the entire temperature range as a gradual decrease in {epsilon}{sup '}({omega}) andmore » as a broad peak in {epsilon}{sup ''}({omega}). The frequency dependent electrical data are analyzed in the framework of conductivity and electric modulus formalisms. The frequencies corresponding to the maxima of the imaginary electric modulus at various temperatures are found to obey an Arrhenius law with an activation energy of 0.74 eV. The Cole-Cole model is used to study the dielectric relaxation of SFS. The scaling behavior of imaginary part of electric modulus suggests that the relaxation describes the same mechanism at various temperatures. The frequency dependent conductivity spectra follow the universal power law. The electronic structure of the SFS is studied by x-ray photoemission spectroscopy (XPS). Its valence band consists mainly of the oxygen 2p-states hybridized with the Fe 3d-states. The XPS spectra are investigated by the first principles full potential linearized augmented plane wave method. The angular momentum projected total and partial density of states obtained from first principles calculation are used to analyze the XPS results of the sample. The calculated electronic structures of SFS are qualitatively similar to those of the XPS spectra in terms of spectral features, energy positions, and relative intensities. The electronic structure calculation reveals that the electrical properties of SFS are dominated by the interaction between transition-metal and oxygen ions.« less

On the predictiveness of single-field inflationary models

NASA Astrophysics Data System (ADS)

Burgess, C. P.; Patil, Subodh P.; Trott, Michael

2014-06-01

We re-examine the predictiveness of single-field inflationary models and discuss how an unknown UV completion can complicate determining inflationary model parameters from observations, even from precision measurements. Besides the usual naturalness issues associated with having a shallow inflationary potential, we describe another issue for inflation, namely, unknown UV physics modifies the running of Standard Model (SM) parameters and thereby introduces uncertainty into the potential inflationary predictions. We illustrate this point using the minimal Higgs Inflationary scenario, which is arguably the most predictive single-field model on the market, because its predictions for A S , r and n s are made using only one new free parameter beyond those measured in particle physics experiments, and run up to the inflationary regime. We find that this issue can already have observable effects. At the same time, this UV-parameter dependence in the Renormalization Group allows Higgs Inflation to occur (in principle) for a slightly larger range of Higgs masses. We comment on the origin of the various UV scales that arise at large field values for the SM Higgs, clarifying cut off scale arguments by further developing the formalism of a non-linear realization of SU L (2) × U(1) in curved space. We discuss the interesting fact that, outside of Higgs Inflation, the effect of a non-minimal coupling to gravity, even in the SM, results in a non-linear EFT for the Higgs sector. Finally, we briefly comment on post BICEP2 attempts to modify the Higgs Inflation scenario.

An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical.

PubMed

Li, Hui; Roy, Pierre-Nicholas; Le Roy, Robert J

2010-09-14

In para-H(2)-{molecule} interactions, the common assumption that para-H(2) may be treated as a spherical particle is often substantially in error. For example, quantum mechanical eigenvalues on a full four-dimensional (4D) potential energy surface for para H(2)-{linear molecule} species often differ substantially from those calculated from the corresponding two-dimensional (2D) surface obtained by performing a simple spherical average over the relative orientations of the H(2) moiety. However, use of an "adiabatic-hindered-rotor" approximation can yield an effective 2D surface whose spectroscopic properties are an order of magnitude closer to those yielded by a full 4D treatment.

Voltage mode electronically tunable full-wave rectifier

NASA Astrophysics Data System (ADS)

Petrović, Predrag B.; Vesković, Milan; Đukić, Slobodan

2017-01-01

The paper presents a new realization of bipolar full-wave rectifier of input sinusoidal signals, employing one MO-CCCII (multiple output current controlled current conveyor), a zero-crossing detector (ZCD), and one resistor connected to fixed potential. The circuit provides the operating frequency up to 10 MHz with increased linearity and precision in processing of input voltage signal, with a very low harmonic distortion. The errors related to the signal processing and errors bound were investigated and provided in the paper. The PSpice simulations are depicted and agree well with the theoretical anticipation. The maximum power consumption of the converter is approximately 2.83 mW, at ±1.2 V supply voltages.

Imaging latex–carbon nanotube composites by subsurface electrostatic force microscopy

DOE PAGES

Patel, Sajan; Petty, Clayton W.; Krafcik, Karen Lee; ...

2016-09-08

Electrostatic modes of atomic force microscopy have shown to be non-destructive and relatively simple methods for imaging conductors embedded in insulating polymers. Here we use electrostatic force microscopy to image the dispersion of carbon nanotubes in a latex-based conductive composite, which brings forth features not observed in previously studied systems employing linear polymer films. A fixed-potential model of the probe-nanotube electrostatics is presented which in principle gives access to the conductive nanoparticle's depth and radius, and the polymer film dielectric constant. Comparing this model to the data results in nanotube depths that appear to be slightly above the film–air interface.more » Furthermore, this result suggests that water-mediated charge build-up at the film–air interface may be the source of electrostatic phase contrast in ambient conditions.« less

Environmental assessment of the entire pork value chain in Catalonia - A strategy to work towards Circular Economy.

PubMed

Noya, Isabel; Aldea, Xavier; González-García, Sara; M Gasol, Carles; Moreira, María Teresa; Amores, Maria José; Marín, Desirée; Boschmonart-Rives, Jesús

2017-07-01

Pork industry in Catalonia plays a foremost and representative role in the Spanish pork sector. Beyond the economic benefits, conventional practices in the pork industry also imply a number of environmental impacts that need to be dealt with. In this context, the environmental performance of traditional linear pork chain in Catalonia was evaluated through a LCA approach. The outcomes of the analysis showed that both fodder production and transport activities were identified as the critical stages of the system. Accordingly, alternative schemes based on circular economy principles were proposed and potential environmental credits were estimated. Within this framework, comparative results highlighted the advantages of moving towards a closing loop production system, where resource efficiency and waste valorisation were prioritised over final disposal options. Copyright © 2017 Elsevier B.V. All rights reserved.

Epigenetics and Why Biological Networks are More Controllable than Expected

NASA Astrophysics Data System (ADS)

Motter, Adilson

2013-03-01

A fundamental property of networks is that perturbations to one node can affect other nodes, potentially causing the entire system to change behavior or fail. In this talk, I will show that it is possible to exploit this same principle to control network behavior. This approach takes advantage of the nonlinear dynamics inherent to real networks, and allows bringing the system to a desired target state even when this state is not directly accessible or the linear counterpart is not controllable. Applications show that this framework permits both reprogramming a network to a desired task as well as rescuing networks from the brink of failure, which I will illustrate through various biological problems. I will also briefly review the progress our group has made over the past 5 years on related control of complex networks in non-biological domains.

First-principles C band absorption spectra of SO2 and its isotopologues

NASA Astrophysics Data System (ADS)

Jiang, Bin; Kumar, Praveen; Kłos, Jacek; Alexander, Millard H.; Poirier, Bill; Guo, Hua

2017-04-01

The low-energy wing of the C ˜ B12 ←X˜ 1A1 absorption spectra for SO2 in the ultraviolet region is computed for the 32S,33S,34S and 36S isotopes, using the recently developed ab initio potential energy surfaces (PESs) of the two electronic states and the corresponding transition dipole surface. The state-resolved absorption spectra from various ro-vibrational states of SO2(X˜ 1A1 ) are computed. When contributions of these excited ro-vibrational states are included, the thermally averaged spectra are broadened but maintain their key characters. Excellent agreement with experimental absorption spectra is found, validating the accuracy of the PESs. The isotope shifts of the absorption peaks are found to increase linearly with energy, in good agreement with experiment.

First-principles studies of electronic, transport and bulk properties of pyrite FeS2

NASA Astrophysics Data System (ADS)

Banjara, Dipendra; Mbolle, Augustine; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We present results of ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS2. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of the system under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

A novel single-phase flux-switching permanent magnet linear generator used for free-piston Stirling engine

NASA Astrophysics Data System (ADS)

Zheng, Ping; Sui, Yi; Tong, Chengde; Bai, Jingang; Yu, Bin; Lin, Fei

2014-05-01

This paper investigates a novel single-phase flux-switching permanent-magnet (PM) linear machine used for free-piston Stirling engines. The machine topology and operating principle are studied. A flux-switching PM linear machine is designed based on the quasi-sinusoidal speed characteristic of the resonant piston. Considering the performance of back electromotive force and thrust capability, some leading structural parameters, including the air gap length, the PM thickness, the ratio of the outer radius of mover to that of stator, the mover tooth width, the stator tooth width, etc., are optimized by finite element analysis. Compared with conventional three-phase moving-magnet linear machine, the proposed single-phase flux-switching topology shows advantages in less PM use, lighter mover, and higher volume power density.

Review and evaluation of recent developments in melic inlet dynamic flow distortion prediction and computer program documentation and user's manual estimating maximum instantaneous inlet flow distortion from steady-state total pressure measurements with full, limited, or no dynamic data

NASA Technical Reports Server (NTRS)

Schweikhard, W. G.; Dennon, S. R.

1986-01-01

A review of the Melick method of inlet flow dynamic distortion prediction by statistical means is provided. These developments include the general Melick approach with full dynamic measurements, a limited dynamic measurement approach, and a turbulence modelling approach which requires no dynamic rms pressure fluctuation measurements. These modifications are evaluated by comparing predicted and measured peak instantaneous distortion levels from provisional inlet data sets. A nonlinear mean-line following vortex model is proposed and evaluated as a potential criterion for improving the peak instantaneous distortion map generated from the conventional linear vortex of the Melick method. The model is simplified to a series of linear vortex segments which lay along the mean line. Maps generated with this new approach are compared with conventionally generated maps, as well as measured peak instantaneous maps. Inlet data sets include subsonic, transonic, and supersonic inlets under various flight conditions.

Thermometry with Subnanometer Resolution in the Electron Microscope Using the Principle of Detailed Balancing.

PubMed

Lagos, Maureen J; Batson, Philip E

2018-06-13

We measure phonon energy gain and loss down to 20 meV in a single nanostructure using an atom-wide monochromatic electron beam. We show that the bulk and surface, energy loss and energy gain processes obey the principle of detailed balancing in nanostructured systems at thermal equilibrium. By plotting the logarithm of the ratio of the loss and gain bulk/surface scattering as a function of the excitation energy, we find a linear behavior, expected from detailed balance arguments. Since that universal linearity scales with the inverse of the nanosystem temperature only, we can measure the temperature of the probed object with precision down to about 1 K without reference to the nanomaterial. We also show that subnanometer spatial resolution (down to ∼2 Å) can be obtained using highly localized acoustic phonon scattering. The surface phonon polariton signal can also be used to measure the temperature near the nanostructure surfaces, but with unavoidable averaging over several nanometers. Comparison between transmission and aloof probe configurations suggests that our method exhibits noninvasive characteristics. Our work demonstrates the validity of the principle of detailed balancing within nanoscale materials at thermal equilibrium, and it describes a transparent method to measure nanoscale temperature, thus representing an advance in the development of a noninvasive method for measurements with angstrom resolution.

Klein bottle logophysics: a unified principle for non-linear systems, cosmology, geophysics, biology, biomechanics and perception

NASA Astrophysics Data System (ADS)

Lucio Rapoport, Diego

2013-04-01

We present a unified principle for science that surmounts dualism, in terms of torsion fields and the non-orientable surfaces, notably the Klein Bottle and its logic, the Möbius strip and the projective plane. We apply it to the complex numbers and cosmology, to non-linear systems integrating the issue of hyperbolic divergences with the change of orientability, to the biomechanics of vision and the mammal heart, to the morphogenesis of crustal shapes on Earth in connection to the wavefronts of gravitation, elasticity and electromagnetism, to pattern recognition of artificial images and visual recognition, to neurology and the topographic maps of the sensorium, to perception, in particular of music. We develop it in terms of the fundamental 2:1 resonance inherent to the Möbius strip and the Klein Bottle, the minimal surfaces representation of the wavefronts, and the non-dual Klein Bottle logic inherent to pattern recognition, to the harmonic functions and vector fields that lay at the basis of geophysics and physics at large. We discuss the relation between the topographic maps of the sensorium, and the issue of turning inside-out of the visual world as a general principle for cognition, topological chemistry, cell biology and biological morphogenesis in particular in embryology

The quasi-optimality criterion in the linear functional strategy

NASA Astrophysics Data System (ADS)

Kindermann, Stefan; Pereverzyev, Sergiy, Jr.; Pilipenko, Andrey

2018-07-01

The linear functional strategy for the regularization of inverse problems is considered. For selecting the regularization parameter therein, we propose the heuristic quasi-optimality principle and some modifications including the smoothness of the linear functionals. We prove convergence rates for the linear functional strategy with these heuristic rules taking into account the smoothness of the solution and the functionals and imposing a structural condition on the noise. Furthermore, we study these noise conditions in both a deterministic and stochastic setup and verify that for mildly-ill-posed problems and Gaussian noise, these conditions are satisfied almost surely, where on the contrary, in the severely-ill-posed case and in a similar setup, the corresponding noise condition fails to hold. Moreover, we propose an aggregation method for adaptively optimizing the parameter choice rule by making use of improved rates for linear functionals. Numerical results indicate that this method yields better results than the standard heuristic rule.

Relativistic weak lensing from a fully non-linear cosmological density field

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

Thomas, D.B.; Bruni, M.; Wands, D., E-mail: thomas.daniel@ucy.ac.cy, E-mail: marco.bruni@port.ac.uk, E-mail: david.wands@port.ac.uk

2015-09-01

In this paper we examine cosmological weak lensing on non-linear scales and show that there are Newtonian and relativistic contributions and that the latter can also be extracted from standard Newtonian simulations. We use the post-Friedmann formalism, a post-Newtonian type framework for cosmology, to derive the full weak-lensing deflection angle valid on non-linear scales for any metric theory of gravity. We show that the only contributing term that is quadratic in the first order deflection is the expected Born correction and lens-lens coupling term. We use this deflection angle to analyse the vector and tensor contributions to the E- andmore » B- mode cosmic shear power spectra. In our approach, once the gravitational theory has been specified, the metric components are related to the matter content in a well-defined manner. Specifying General Relativity, we write down a complete set of equations for a GR+ΛCDM universe for computing all of the possible lensing terms from Newtonian N-body simulations. We illustrate this with the vector potential and show that, in a GR+ΛCDM universe, its contribution to the E-mode is negligible with respect to that of the conventional Newtonian scalar potential, even on non-linear scales. Thus, under the standard assumption that Newtonian N-body simulations give a good approximation of the matter dynamics, we show that the standard ray tracing approach gives a good description for a ΛCDM cosmology.« less

The imprint of proper motion of nonlinear structures on the cosmic microwave background

NASA Technical Reports Server (NTRS)

Tuluie, Robin; Laguna, Pablo

1995-01-01

We investigate the imprint of nonlinear matter condensations on the cosmic microwave background (CMB) in an Omega = 1, cold dark matter (CDM) model universe. Temperature anisotropies are obtained by numerically evolving matter inhomogeneities and CMB photons from the beginning of decoupling until the present epoch. The underlying density field produced by the inhomogeneities is followed from the linear, through the weakly clustered, into the fully nonlinear regime. We concentrate on CMB temperature distortions arising from variations in the gravitational potentials of nonlinear structures. We find two sources of temperature fluctuations produced by time-varying potentials: (1) anisotropies due to intrinsic changes in the gravitational potentials of the inhomogeneities and (2) anisotropies generated by the peculiar, bulk motion of the structures across the microwave sky. Both effects generate CMB anisotropies in the range of 10(exp -7) approximately less than or equal to (Delta T/T) approximately less than or equal to 10(exp -6) on scales of approximately 1 deg. For isolated structures, anisotropies due to proper motion exhibit a dipole-like signature in the CMB sky that in principle could yield information on the transverse velocity of the structures.

Mathematical modeling of the crack growth in linear elastic isotropic materials by conventional fracture mechanics approaches and by molecular dynamics method: crack propagation direction angle under mixed mode loading

NASA Astrophysics Data System (ADS)

Stepanova, Larisa; Bronnikov, Sergej

2018-03-01

The crack growth directional angles in the isotropic linear elastic plane with the central crack under mixed-mode loading conditions for the full range of the mixity parameter are found. Two fracture criteria of traditional linear fracture mechanics (maximum tangential stress and minimum strain energy density criteria) are used. Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-scale Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is Embedded Atom Method (EAM) potential. The plane specimens with initial central crack were subjected to Mixed-Mode loadings. The simulation cell contains 400000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide diapason of temperatures (from 0.1 К to 800 К) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics method coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields.

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.

Economics of Agroforestry

Treesearch

D. Evan Mercer; Frederick W. Cubbage; Gregory E. Frey

2014-01-01

This chapter provides principles, literature and a case study about the economics of agroforestry. We examine necessary conditions for achieving efficiency in agroforestry system design and economic analysis tools for assessing efficiency and adoptability of agroforestry. The tools presented here (capital budgeting, linear progranuning, production frontier analysis...

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.

Nootropic potential of Ashwagandha leaves: Beyond traditional root extracts.

PubMed

Wadhwa, Renu; Konar, Arpita; Kaul, Sunil C

2016-05-01

Rapidly increasing aging population and environmental stressors are the two main global concerns of the modern society. These have brought in light rapidly increasing incidence of a variety of pathological conditions including brain tumors, neurodegenerative & neuropsychiatric disorders, and new challenges for their treatment. The overlapping symptoms, complex etiology and lack of full understanding of the brain structure and function to-date further complicate these tasks. On the other hand, several herbal reagents with a long history of their use have been asserted to possess neurodifferentiation, neuroregenerative and neuroprotective potentials, and hence been recommended as supplement to enhance and maintain brain health and function. Although they have been claimed to function by holistic approach resulting in maintaining body homeostasis and brain health, there are not enough laboratory studies in support to these and mechanism(s) of such beneficial activities remain largely undefined. One such herb is Ashwagandha, also called "Queen of Ayurveda" for its popular use in Indian traditional home medicine because of its extensive benefits including anticancer, anti-stress and remedial potential for aging and neurodegenerative pathologies. However, active principles and underlying mechanism(s) of action remain largely unknown. Here we provide a review on the effects of Ashwagandha extracts and active principles, and underlying molecular mechanism(s) for brain pathologies. We highlight our findings on the nootropic potential of Ashwagandha leaves. The effects of Ashwagandha leaf extracts are multidimensional ranging from differentiation of neuroblastoma and glioma cells, reversal of Alzheimer and Parkinson's pathologies, protection against environmental neurotoxins and enhancement of memory. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells.

PubMed

Gao, Feng; Zhao, Guang-Lin; Yang, Shizhong; Spivey, James J

2013-03-06

We examine the possibility of nitrogen-doped C60 fullerene (N-C60) as a cathode catalyst for hydrogen fuel cells. We use first-principles spin-polarized density functional theory calculations to simulate the electrocatalytic reactions on N-C60. The first-principles results show that an O2 molecule can be adsorbed and partially reduced on the N-C complex sites (Pauling sites) of N-C60 without any activation barrier. Through a direct pathway, the partially reduced O2 can further react with H(+) and additional electrons and complete the water formation reaction (WFR) with no activation energy barrier. In the indirect pathway, reduced O2 reacts with H(+) and additional electrons to form H2O molecules through a transition state (TS) with a small activation barrier (0.22-0.37 eV). From an intermediate state to a TS, H(+) can obtain a kinetic energy of ∼0.95-3.68 eV, due to the Coulomb electric interaction, and easily overcome the activation energy barrier during the WFR. The full catalytic reaction cycles can be completed energetically, and N-C60 fullerene recovers to its original structure for the next catalytic reaction cycle. N-C60 fullerene is a potential cathode catalyst for hydrogen fuel cells.

Generalized thermodynamic relations for a system experiencing heat and mass diffusion in the far-from-equilibrium realm based on steepest entropy ascent.

PubMed

Li, Guanchen; von Spakovsky, Michael R

2016-09-01

This paper presents a nonequilibrium thermodynamic model for the relaxation of a local, isolated system in nonequilibrium using the principle of steepest entropy ascent (SEA), which can be expressed as a variational principle in thermodynamic state space. The model is able to arrive at the Onsager relations for such a system. Since no assumption of local equilibrium is made, the conjugate fluxes and forces are intrinsic to the subspaces of the system's state space and are defined using the concepts of hypoequilibrium state and nonequilibrium intensive properties, which describe the nonmutual equilibrium status between subspaces of the thermodynamic state space. The Onsager relations are shown to be a thermodynamic kinematic feature of the system independent of the specific details of the micromechanical dynamics. Two kinds of relaxation processes are studied with different constraints (i.e., conservation laws) corresponding to heat and mass diffusion. Linear behavior in the near-equilibrium region as well as nonlinear behavior in the far-from-equilibrium region are discussed. Thermodynamic relations in the equilibrium and near-equilibrium realm, including the Gibbs relation, the Clausius inequality, and the Onsager relations, are generalized to the far-from-equilibrium realm. The variational principle in the space spanned by the intrinsic conjugate fluxes and forces is expressed via the quadratic dissipation potential. As an application, the model is applied to the heat and mass diffusion of a system represented by a single-particle ensemble, which can also be applied to a simple system of many particles. Phenomenological transport coefficients are also derived in the near-equilibrium realm.

Design and validation of the ball-pen probe for measurements in a low-temperature magnetized plasma

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

Bousselin, G.; Cavalier, J.; Pautex, J. F.

Ball-pen probes have been used in fusion devices for direct measurements of the plasma potential. Their application in low-temperature magnetized plasma devices is still subject to studies. In this context, a ball-pen probe has been recently implemented on the linear plasma device Mirabelle. Produced by a thermionic discharge, the plasma is characterized by a low electron temperature and a low density. Plasma confinement is provided by an axial magnetic field that goes up to 100 mT. The principle of the ball-pen probe is to adjust the saturation current ratio to 1 by reducing the electron current contribution. In that case,more » the floating potential of the probe is close to the plasma potential. A thorough study of the ball-pen probe operation is performed for different designs of the probe over a large set of plasma conditions. Comparisons between ball-pen, Langmuir, and emissive probes are conducted in the same plasma conditions. The ball-pen probe is successfully measuring the plasma potential in these specific plasma conditions only if an adapted electronics and an adapted probe size to the plasma characteristic lengths ({lambda}{sub D}, {rho}{sub ce}) are used.« less

The rise and fall of democratic universalism: health care reform in Italy, 1978-1994.

PubMed

Ferrera, M

1995-01-01

In 1978, a sweeping reform created the first national health service of continental Europe: Italy's Servizio Sanitario Nazionale. This new scheme was based on the principle of "full democratic universalism": The state would provide free and equal benefits to every citizen and the organization of public health would subject to popular control, essentially through political parties. However, the severe problems encountered in implementing the reform design and rapidly increasing health expenditures soon eroded any consensus on this principle. Thus the 1980s and early 1990s witnessed a gradual shift to "conditional and well managed universalism." These latter principles stress the need to differentiate access to care according to some criterion to regulate demand and the need for efficient use of scarce resources through adequate valorization of managerial skills and the use of "market-type" incentives. An elaborated system of user copayments was introduced gradually, and in 1992 a "reform of the reform" profoundly changed the organizational framework of the Servizio Sanitario Nazionale. The new government elected in the spring of 1994 announced ambitious plans to partially dismantle public universal insurance. Although these plans may prove difficult, the potential to form an anti-universalistic coalition seems strong in the contemporary Italian health care arena.

Active galactic nuclei as cosmological probes.

NASA Astrophysics Data System (ADS)

Lusso, Elisabeta; Risaliti, Guido

2018-01-01

I will present the latest results on our analysis of the non-linear X-ray to UV relation in a sample of optically selected quasars from the Sloan Digital Sky Survey, cross-matched with the most recent XMM-Newton and Chandra catalogues. I will show that this correlation is not only very tight, but can be potentially even tighter by including a further dependence on the emission line full-width half maximum. This result imply that the non-linear X-ray to optical-ultraviolet luminosity relation is the manifestation of an ubiquitous physical mechanism, whose details are still unknown, that regulates the energy transfer from the accretion disc to the X-ray emitting corona in quasars. I will discuss what the perspectives of AGN in the context of observational cosmology are. I will introduce a novel technique to test the cosmological model using quasars as “standard candles” by employing the non-linear X-ray to UV relation as an absolute distance indicator.

Mixed variational formulations of finite element analysis of elastoacoustic/slosh fluid-structure interaction

NASA Technical Reports Server (NTRS)

Felippa, Carlos A.; Ohayon, Roger

1991-01-01

A general three-field variational principle is obtained for the motion of an acoustic fluid enclosed in a rigid or flexible container by the method of canonical decomposition applied to a modified form of the wave equation in the displacement potential. The general principle is specialized to a mixed two-field principle that contains the fluid displacement potential and pressure as independent fields. This principle contains a free parameter alpha. Semidiscrete finite-element equations of motion based on this principle are displayed and applied to the transient response and free-vibrations of the coupled fluid-structure problem. It is shown that a particular setting of alpha yields a rich set of formulations that can be customized to fit physical and computational requirements. The variational principle is then extended to handle slosh motions in a uniform gravity field, and used to derive semidiscrete equations of motion that account for such effects.

Research on parallel load sharing principle of piezoelectric six-dimensional heavy force/torque sensor

NASA Astrophysics Data System (ADS)

Liu, Wei; Li, Ying-jun; Jia, Zhen-yuan; Zhang, Jun; Qian, Min

2011-01-01

In working process of huge heavy-load manipulators, such as the free forging machine, hydraulic die-forging press, forging manipulator, heavy grasping manipulator, large displacement manipulator, measurement of six-dimensional heavy force/torque and real-time force feedback of the operation interface are basis to realize coordinate operation control and force compliance control. It is also an effective way to raise the control accuracy and achieve highly efficient manufacturing. Facing to solve dynamic measurement problem on six-dimensional time-varying heavy load in extremely manufacturing process, the novel principle of parallel load sharing on six-dimensional heavy force/torque is put forward. The measuring principle of six-dimensional force sensor is analyzed, and the spatial model is built and decoupled. The load sharing ratios are analyzed and calculated in vertical and horizontal directions. The mapping relationship between six-dimensional heavy force/torque value to be measured and output force value is built. The finite element model of parallel piezoelectric six-dimensional heavy force/torque sensor is set up, and its static characteristics are analyzed by ANSYS software. The main parameters, which affect load sharing ratio, are analyzed. The experiments for load sharing with different diameters of parallel axis are designed. The results show that the six-dimensional heavy force/torque sensor has good linearity. Non-linearity errors are less than 1%. The parallel axis makes good effect of load sharing. The larger the diameter is, the better the load sharing effect is. The results of experiments are in accordance with the FEM analysis. The sensor has advantages of large measuring range, good linearity, high inherent frequency, and high rigidity. It can be widely used in extreme environments for real-time accurate measurement of six-dimensional time-varying huge loads on manipulators.

Quantum corrections to newtonian potential and generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Scardigli, Fabio; Lambiase, Gaetano; Vagenas, Elias

2017-08-01

We use the leading quantum corrections to the newtonian potential to compute the deformation parameter of the generalized uncertainty principle. By assuming just only General Relativity as theory of Gravitation, and the thermal nature of the GUP corrections to the Hawking spectrum, our calculation gives, to first order, a specific numerical result. We briefly discuss the physical meaning of this value, and compare it with the previously obtained bounds on the generalized uncertainty principle deformation parameter.

39 CFR 602.1 - General principles.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Service UNITED STATES POSTAL SERVICE PROCUREMENT SYSTEM FOR THE U.S. POSTAL SERVICE: INTELLECTUAL PROPERTY RIGHTS OTHER THAN PATENTS INTELLECTUAL PROPERTY RIGHTS OTHER THAN PATENTS § 602.1 General principles. It is the policy of the Postal Service to secure full ownership rights for its intellectual properties...

21 CFR 809.10 - Labeling for in vitro diagnostic products.

Code of Federal Regulations, 2010 CFR

2010-04-01

... principles of the procedure. Explain concisely, with chemical reactions and techniques involved, if...) Instruments: (i) Use or function. (ii) Installation procedures and special requirements. (iii) Principles of... product testing prior to full commercial marketing (for example, for use on specimens derived from humans...

Microhartree precision in density functional theory calculations

NASA Astrophysics Data System (ADS)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

Nonlinear effective theory of dark energy

NASA Astrophysics Data System (ADS)

Cusin, Giulia; Lewandowski, Matthew; Vernizzi, Filippo

2018-04-01

We develop an approach to parametrize cosmological perturbations beyond linear order for general dark energy and modified gravity models characterized by a single scalar degree of freedom. We derive the full nonlinear action, focusing on Horndeski theories. In the quasi-static, non-relativistic limit, there are a total of six independent relevant operators, three of which start at nonlinear order. The new nonlinear couplings modify, beyond linear order, the generalized Poisson equation relating the Newtonian potential to the matter density contrast. We derive this equation up to cubic order in perturbations and, in a companion article [1], we apply it to compute the one-loop matter power spectrum. Within this approach, we also discuss the Vainshtein regime around spherical sources and the relation between the Vainshtein scale and the nonlinear scale for structure formation.

State of charge estimation in Ni-MH rechargeable batteries

NASA Astrophysics Data System (ADS)

Milocco, R. H.; Castro, B. E.

In this work we estimate the state of charge (SOC) of Ni-MH rechargeable batteries using the Kalman filter based on a simplified electrochemical model. First, we derive the complete electrochemical model of the battery which includes diffusional processes and kinetic reactions in both Ni and MH electrodes. The full model is further reduced in a cascade of two parts, a linear time invariant dynamical sub-model followed by a static nonlinearity. Both parts are identified using the current and potential measured at the terminals of the battery with a simple 1-D minimization procedure. The inverse of the static nonlinearity together with a Kalman filter provide the SOC estimation as a linear estimation problem. Experimental results with commercial batteries are provided to illustrate the estimation procedure and to show the performance.

Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT+U Investigation.

PubMed

Han, Zhong-Kang; Gao, Yi

2016-02-01

Single-atom catalysts have attracted wide attention owing to their extremely high atom efficiency and activities. In this paper, we applied density functional theory with the inclusion of the on-site Coulomb interaction (DFT+U) to investigate water adsorption and dissociation on clean CeO 2 (111) surfaces and single transition metal atoms (STMAs) adsorbed on the CeO 2 (111) surface. It is found that the most stable water configuration is molecular adsorption on the clean CeO 2 (111) surface and dissociative adsorption on STMA/CeO 2 (111) surfaces, respectively. In addition, our results indicate that the more the electrons that transfer from STMA to the ceria substrate, the stronger the binding energies between the STMA and ceria surfaces. A linear relationship is identified between the water dissociation barriers and the d band centers of STMA, known as the generalized Brønsted-Evans-Polanyi principle. By combining the oxygen spillovers, single-atom dispersion stabilities, and water dissociation barriers, Zn, Cr, and V are identified as potential candidates for the future design of ceria-supported single-atom catalysts for reactions in which the dissociation of water plays an important role, such as the water-gas shift reaction. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Information flow and causality as rigorous notions ab initio

NASA Astrophysics Data System (ADS)

Liang, X. San

2016-11-01

Information flow or information transfer the widely applicable general physics notion can be rigorously derived from first principles, rather than axiomatically proposed as an ansatz. Its logical association with causality is firmly rooted in the dynamical system that lies beneath. The principle of nil causality that reads, an event is not causal to another if the evolution of the latter is independent of the former, which transfer entropy analysis and Granger causality test fail to verify in many situations, turns out to be a proven theorem here. Established in this study are the information flows among the components of time-discrete mappings and time-continuous dynamical systems, both deterministic and stochastic. They have been obtained explicitly in closed form, and put to applications with the benchmark systems such as the Kaplan-Yorke map, Rössler system, baker transformation, Hénon map, and stochastic potential flow. Besides unraveling the causal relations as expected from the respective systems, some of the applications show that the information flow structure underlying a complex trajectory pattern could be tractable. For linear systems, the resulting remarkably concise formula asserts analytically that causation implies correlation, while correlation does not imply causation, providing a mathematical basis for the long-standing philosophical debate over causation versus correlation.

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.

Finite temperature static charge screening in quantum plasmas

NASA Astrophysics Data System (ADS)

Eliasson, B.; Akbari-Moghanjoughi, M.

2016-07-01

The shielding potential around a test charge is calculated, using the linearized quantum hydrodynamic formulation with the statistical pressure and Bohm potential derived from finite temperature kinetic theory, and the temperature effects on the force between ions is assessed. The derived screening potential covers the full range of electron degeneracy in the equation of state of the plasma electrons. An attractive force between shielded ions in an arbitrary degenerate plasma exists below a critical temperature and density. The effect of the temperature on the screening potential profile qualitatively describes the ion-ion bound interaction strength and length variations. This may be used to investigate physical properties of plasmas and in molecular-dynamics simulations of fermion plasma. It is further shown that the Bohm potential including the kinetic corrections has a profound effect on the Thomson scattering cross section in quantum plasmas with arbitrary degeneracy.

Subaperture correlation based digital adaptive optics for full field optical coherence tomography.

PubMed

Kumar, Abhishek; Drexler, Wolfgang; Leitgeb, Rainer A

2013-05-06

This paper proposes a sub-aperture correlation based numerical phase correction method for interferometric full field imaging systems provided the complex object field information can be extracted. This method corrects for the wavefront aberration at the pupil/ Fourier transform plane without the need of any adaptive optics, spatial light modulators (SLM) and additional cameras. We show that this method does not require the knowledge of any system parameters. In the simulation study, we consider a full field swept source OCT (FF SSOCT) system to show the working principle of the algorithm. Experimental results are presented for a technical and biological sample to demonstrate the proof of the principle.

Observation Impacts for Longer Forecast Lead-Times

NASA Astrophysics Data System (ADS)

Mahajan, R.; Gelaro, R.; Todling, R.

2013-12-01

Observation impact on forecasts evaluated using adjoint-based techniques (e.g. Langland and Baker, 2004) are limited by the validity of the assumptions underlying the forecasting model adjoint. Most applications of this approach have focused on deriving observation impacts on short-range forecasts (e.g. 24-hour) in part to stay well within linearization assumptions. The most widely used measure of observation impact relies on the availability of the analysis for verifying the forecasts. As pointed out by Gelaro et al. (2007), and more recently by Todling (2013), this introduces undesirable correlations in the measure that are likely to affect the resulting assessment of the observing system. Stappers and Barkmeijer (2012) introduced a technique that, in principle, allows extending the validity of tangent linear and corresponding adjoint models to longer lead-times, thereby reducing the correlations in the measures used for observation impact assessments. The methodology provides the means to better represent linearized models by making use of Gaussian quadrature relations to handle various underlying non-linear model trajectories. The formulation is exact for particular bi-linear dynamics; it corresponds to an approximation for general-type nonlinearities and must be tested for large atmospheric models. The present work investigates the approach of Stappers and Barkmeijer (2012)in the context of NASA's Goddard Earth Observing System Version 5 (GEOS-5) atmospheric data assimilation system (ADAS). The goal is to calculate observation impacts in the GEOS-5 ADAS for forecast lead-times of at least 48 hours in order to reduce the potential for undesirable correlations that occur at shorter forecast lead times. References [1]Langland, R. H., and N. L. Baker, 2004: Estimation of observation impact using the NRL atmospheric variational data assimilation adjoint system. Tellus, 56A, 189-201. [2] Gelaro, R., Y. Zhu, and R. M. Errico, 2007: Examination of various-order adjoint-based approximations of observation impact. Meteoroloische Zeitschrift, 16, 685-692. [3]Stappers, R. J. J., and J. Barkmeijer, 2012: Optimal linearization trajectories for tangent linear models. Q. J. R. Meteorol. Soc., 138, 170-184. [4] Todling, R. 2013: Comparing two approaches for assessing observation impact. Mon. Wea. Rev., 141, 1484-1505.

Local fields and effective conductivity tensor of ellipsoidal particle composite with anisotropic constituents

NASA Astrophysics Data System (ADS)

Kushch, Volodymyr I.; Sevostianov, Igor; Giraud, Albert

2017-11-01

An accurate semi-analytical solution of the conductivity problem for a composite with anisotropic matrix and arbitrarily oriented anisotropic ellipsoidal inhomogeneities has been obtained. The developed approach combines the superposition principle with the multipole expansion of perturbation fields of inhomogeneities in terms of ellipsoidal harmonics and reduces the boundary value problem to an infinite system of linear algebraic equations for the induced multipole moments of inhomogeneities. A complete full-field solution is obtained for the multi-particle models comprising inhomogeneities of diverse shape, size, orientation and properties which enables an adequate account for the microstructure parameters. The solution is valid for the general-type anisotropy of constituents and arbitrary orientation of the orthotropy axes. The effective conductivity tensor of the particulate composite with anisotropic constituents is evaluated in the framework of the generalized Maxwell homogenization scheme. Application of the developed method to composites with imperfect ellipsoidal interfaces is straightforward. Their incorporation yields probably the most general model of a composite that may be considered in the framework of analytical approach.

Photonically enabled Ka-band radar and infrared sensor subscale testbed

NASA Astrophysics Data System (ADS)

Lohr, Michele B.; Sova, Raymond M.; Funk, Kevin B.; Airola, Marc B.; Dennis, Michael L.; Pavek, Richard E.; Hollenbeck, Jennifer S.; Garrison, Sean K.; Conard, Steven J.; Terry, David H.

2014-10-01

A subscale radio frequency (RF) and infrared (IR) testbed using novel RF-photonics techniques for generating radar waveforms is currently under development at The Johns Hopkins University Applied Physics Laboratory (JHU/APL) to study target scenarios in a laboratory setting. The linearity of Maxwell's equations allows the use of millimeter wavelengths and scaled-down target models to emulate full-scale RF scene effects. Coupled with passive IR and visible sensors, target motions and heating, and a processing and algorithm development environment, this testbed provides a means to flexibly and cost-effectively generate and analyze multi-modal data for a variety of applications, including verification of digital model hypotheses, investigation of correlated phenomenology, and aiding system capabilities assessment. In this work, concept feasibility is demonstrated for simultaneous RF, IR, and visible sensor measurements of heated, precessing, conical targets and of a calibration cylinder. Initial proof-of-principle results are shown of the Ka-band subscale radar, which models S-band for 1/10th scale targets, using stretch processing and Xpatch models.

First principles electron-correlated calculations of optical absorption in magnesium clusters★

NASA Astrophysics Data System (ADS)

Shinde, Ravindra; Shukla, Alok

2017-11-01

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

Selectivity optimization in green chromatography by gradient stationary phase optimized selectivity liquid chromatography.

PubMed

Chen, Kai; Lynen, Frédéric; De Beer, Maarten; Hitzel, Laure; Ferguson, Paul; Hanna-Brown, Melissa; Sandra, Pat

2010-11-12

Stationary phase optimized selectivity liquid chromatography (SOSLC) is a promising technique to optimize the selectivity of a given separation by using a combination of different stationary phases. Previous work has shown that SOSLC offers excellent possibilities for method development, especially after the recent modification towards linear gradient SOSLC. The present work is aimed at developing and extending the SOSLC approach towards selectivity optimization and method development for green chromatography. Contrary to current LC practices, a green mobile phase (water/ethanol/formic acid) is hereby preselected and the composition of the stationary phase is optimized under a given gradient profile to obtain baseline resolution of all target solutes in the shortest possible analysis time. With the algorithm adapted to the high viscosity property of ethanol, the principle is illustrated with a fast, full baseline resolution for a randomly selected mixture composed of sulphonamides, xanthine alkaloids and steroids. Copyright © 2010 Elsevier B.V. All rights reserved.

The contour-buildup algorithm to calculate the analytical molecular surface.

PubMed

Totrov, M; Abagyan, R

1996-01-01

A new algorithm is presented to calculate the analytical molecular surface defined as a smooth envelope traced out by the surface of a probe sphere rolled over the molecule. The core of the algorithm is the sequential build up of multi-arc contours on the van der Waals spheres. This algorithm yields substantial reduction in both memory and time requirements of surface calculations. Further, the contour-buildup principle is intrinsically "local", which makes calculations of the partial molecular surfaces even more efficient. Additionally, the algorithm is equally applicable not only to convex patches, but also to concave triangular patches which may have complex multiple intersections. The algorithm permits the rigorous calculation of the full analytical molecular surface for a 100-residue protein in about 2 seconds on an SGI indigo with R4400++ processor at 150 Mhz, with the performance scaling almost linearly with the protein size. The contour-buildup algorithm is faster than the original Connolly algorithm an order of magnitude.

The algorithm of motion blur image restoration based on PSF half-blind estimation

NASA Astrophysics Data System (ADS)

Chen, Da-Ke; Lin, Zhe

2011-08-01

A novel algorithm of motion blur image restoration based on PSF half-blind estimation with Hough transform was introduced on the basis of full analysis of the principle of TDICCD camera, with the problem that vertical uniform linear motion estimation used by IBD algorithm as the original value of PSF led to image restoration distortion. Firstly, the mathematical model of image degradation was established with the transcendental information of multi-frame images, and then two parameters (movement blur length and angle) that have crucial influence on PSF estimation was set accordingly. Finally, the ultimate restored image can be acquired through multiple iterative of the initial value of PSF estimation in Fourier domain, which the initial value was gained by the above method. Experimental results show that the proposal algorithm can not only effectively solve the image distortion problem caused by relative motion between TDICCD camera and movement objects, but also the details characteristics of original image are clearly restored.

A Model for Displacements Between Parallel Plates That Shows Change of Type from Hyperbolic to Elliptic

NASA Astrophysics Data System (ADS)

Shariati, Maryam; Yortsos, Yannis; Talon, Laurent; Martin, Jerome; Rakotomalala, Nicole; Salin, Dominique

2003-11-01

We consider miscible displacement between parallel plates, where the viscosity is a function of the concentration. By selecting a piece-wise representation, the problem can be considered as ``three-phase'' flow. Assuming a lubrication-type approximation, the mathematical description is in terms of two quasi-linear hyperbolic equations. When the mobility of the middle phase is smaller than its neighbors, the system is genuinely hyperbolic and can be solved analytically. However, when it is larger, an elliptic region develops. This change-of-type behavior is for the first time proved here based on sound physical principles. Numerical solutions with a small diffusion are presented. Good agreement is obtained outside the elliptic region, but not inside, where the numerical results show unstable behavior. We conjecture that for the solution of the real problem in the mixed-type case, the full higher-dimensionality problem must be considered inside the elliptic region, in which the lubrication (parallel-flow) approximation is no longer appropriate. This is discussed in a companion presentation.

Sea loads on ships and offshore structures

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

Faltinsen, O.

1990-01-01

The book introduces the theory of the structural loading on ships and offshore structures caused by wind, waves and currents, and goes on to describe the applications of this theory in terms of real structures. The main topics described are linear-wave induced motions, loads on floating structures, numerical methods for ascertaining wave induced motions and loads, viscous wave loads and damping, stationkeeping and water impact and entry. The applications of the theoretical principles are introduced with extensive use of exercises and examples. Applications covered include conventional ships, barges, high speed marine vehicles, semisubmersibles, tension leg platforms, moored or dynamic positionedmore » ships, risers, buoys, fishing nets, jacket structures and gravity platforms. One aim of the book is to provide a physical understanding through simplified mathematical models. In this way one can develop analytical tools to evaluate results from test models, full scale trials or computer simulation, and learns which parameters represent the major contributions and influences on sea loads.« less

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.

Method and Application for Dynamic Comprehensive Evaluation with Subjective and Objective Information

PubMed Central

Liu, Dinglin; Zhao, Xianglian

2013-01-01

In an effort to deal with more complicated evaluation situations, scientists have focused their efforts on dynamic comprehensive evaluation research. How to make full use of the subjective and objective information has become one of the noteworthy content. In this paper, a dynamic comprehensive evaluation method with subjective and objective information is proposed. We use the combination weighting method to determine the index weight. Analysis hierarchy process method is applied to dispose the subjective information, and criteria importance through intercriteria correlation method is used to handle the objective information. And for the time weight determination, we consider both time distance and information size to embody the principle of esteeming the present over the past. And then the linear weighted average model is constructed to make the evaluation process more practicable. Finally, an example is presented to illustrate the effectiveness of this method. Overall, the results suggest that the proposed method is reasonable and effective. PMID:24386176

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.

Effective dynamics of a classical point charge

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

Polonyi, Janos, E-mail: polonyi@iphc.cnrs.fr

2014-03-15

The effective Lagrangian of a point charge is derived by eliminating the electromagnetic field within the framework of the classical closed time path formalism. The short distance singularity of the electromagnetic field is regulated by an UV cutoff. The Abraham–Lorentz force is recovered and its similarity to quantum anomalies is underlined. The full cutoff-dependent linearized equation of motion is obtained, no runaway trajectories are found but the effective dynamics shows acausality if the cutoff is beyond the classical charge radius. The strength of the radiation reaction force displays a pole in its cutoff-dependence in a manner reminiscent of the Landau-polemore » of perturbative QED. Similarity between the dynamical breakdown of the time reversal invariance and dynamical symmetry breaking is pointed out. -- Highlights: •Extension of the classical action principle for dissipative systems. •New derivation of the Abraham–Lorentz force for a point charge. •Absence of a runaway solution of the Abraham–Lorentz force. •Acausality in classical electrodynamics. •Renormalization of classical electrodynamics of point charges.« less

Research in Computational Aeroscience Applications Implemented on Advanced Parallel Computing Systems

NASA Technical Reports Server (NTRS)

Wigton, Larry

1996-01-01

Improving the numerical linear algebra routines for use in new Navier-Stokes codes, specifically Tim Barth's unstructured grid code, with spin-offs to TRANAIR is reported. A fast distance calculation routine for Navier-Stokes codes using the new one-equation turbulence models is written. The primary focus of this work was devoted to improving matrix-iterative methods. New algorithms have been developed which activate the full potential of classical Cray-class computers as well as distributed-memory parallel computers.

Development of a linear induction motor based artificial muscle system.

PubMed

Gruber, A; Arguello, E; Silva, R

2013-01-01

We present the design of a linear induction motor based on electromagnetic interactions. The engine is capable of producing a linear movement from electricity. The design consists of stators arranged in parallel, which produce a magnetic field sufficient to displace a plunger along its axial axis. Furthermore, the winding has a shell and cap of ferromagnetic material that amplifies the magnetic field. This produces a force along the length of the motor that is similar to that of skeletal muscle. In principle, the objective is to use the engine in the development of an artificial muscle system for prosthetic applications, but it could have multiple applications, not only in the medical field, but in other industries.

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

Wollaber, Allan Benton; Park, HyeongKae; Lowrie, Robert Byron

Moment-based acceleration via the development of “high-order, low-order” (HO-LO) algorithms has provided substantial accuracy and efficiency enhancements for solutions of the nonlinear, thermal radiative transfer equations by CCS-2 and T-3 staff members. Accuracy enhancements over traditional, linearized methods are obtained by solving a nonlinear, timeimplicit HO-LO system via a Jacobian-free Newton Krylov procedure. This also prevents the appearance of non-physical maximum principle violations (“temperature spikes”) associated with linearization. Efficiency enhancements are obtained in part by removing “effective scattering” from the linearized system. In this highlight, we summarize recent work in which we formally extended the HO-LO radiation algorithm to includemore » operator-split radiation-hydrodynamics.« less

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations

NASA Astrophysics Data System (ADS)

Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

2018-05-01

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations.

PubMed

Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

2018-05-14

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

THE MAXIMIUM POWER PRINCIPLE: AN EMPIRICAL INVESTIGATION

EPA Science Inventory

The maximum power principle is a potential guide to understanding the patterns and processes of ecosystem development and sustainability. The principle predicts the selective persistence of ecosystem designs that capture a previously untapped energy source. This hypothesis was in...