Discovery of X-Ray Emission from the Crab Pulsar at Pulse Minimum

NASA Technical Reports Server (NTRS)

Tennant, Allyn F.; Becker, Werner; Juda, Michael X.; Elsner, Ronald F.; Kolodziejczak, Jeffery J.; Murray, Stephen S.; ODell, Stephen L.; Paerels, Frits; Swartz, Douglas A.; Shibazaki, Noriaki;

Discovery of X-Ray Emission from the Crab Pulsar at Pulse Minimum

NASA Technical Reports Server (NTRS)

Tennant, Allyn F.; Becker, Werner; Juda, Michael; Elsner, Ronald F.; Kolodziejczak, Jeffery J.; Murray, Stephen S.; ODell, Stephen L.; Paerels, Frits; Swartz, Douglas A.

2001-01-01

The Chandra X-Ray Observatory observed the Crab pulsar using the Low-Energy Transmission Grating with the High-Resolution Camera. Time-resolved zeroth-order images reveal that the pulsar emits X-rays at all pulse phases. Analysis of the flux at minimum - most likely non-thermal in origin - places an upper limit (T(sub infinity) < 2.1 MK) on the surface temperature of the underlying neutron star. In addition, analysis of the pulse profile establishes that the error in the Chandra-determined absolute time is quite small, -0.2 +/- 0.1 ms.

Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula

NASA Technical Reports Server (NTRS)

Weisskopf, M.; Hester, J. J.; Tennant, A. F.; Elsner, R. F.; Schulz, N. S.; Marshall, H. L.; Karovska, M.; Nichols, J. S.; Swartz, D. A.; Kolodziejczak, J. J.

2000-01-01

The Chandra X-ray Observatory observed the Crab Nebula and Pulsar During orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) read-out by the Advanced CCD Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure, at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the Nebula.

Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula

NASA Technical Reports Server (NTRS)

Weisskopf, Martin C.; Hester, J. Jeff; Tennant, Allyn F.; Elsner, Ronald F.; Schulz, Norbert S.; Marshall, Herman L.; Karovska, Margarita; Nichols, Joy S.; Swartz, Douglas A.; Kolodziejczak, Jeffery J.

2000-01-01

The Chandra X-Ray Observatory observed the Crab Nebula and pulsar during orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) readout by the Advanced Charge Coupled Devices (CCD) Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray inner ring within the X-ray torus, the suggestion of a hollow-tube structure for the torus, and X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the nebula.

Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula.

PubMed

Weisskopf; Hester; Tennant; Elsner; Schulz; Marshall; Karovska; Nichols; Swartz; Kolodziejczak; O'Dell

2000-06-20

The Chandra X-Ray Observatory observed the Crab Nebula and pulsar during orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) readout by the Advanced CCD Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray inner ring within the X-ray torus, the suggestion of a hollow-tube structure for the torus, and X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the nebula.

Simple and compact expressions for neutrino oscillation probabilities in matter

DOE PAGES

Minakata, Hisakazu; Parke, Stephen J.

2016-01-29

We reformulate perturbation theory for neutrino oscillations in matter with an expansion parameter related to the ratio of the solar to the atmospheric Δm 2 scales. Unlike previous works, use a renormalized basis in which certain first-order effects are taken into account in the zeroth-order Hamiltonian. Using this perturbation theory we derive extremely compact expressions for the neutrino oscillations probabilities in matter. We find, for example, that the ν e disappearance probability at this order is of a simple two flavor form with an appropriately identified mixing angle and Δm 2. Furthermore, despite exceptional simplicity in their forms they accommodatemore » all order effects θ 13 and the matter potential.« less

Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.

PubMed

Anderson, James S M; Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W

2017-01-15

The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density-functional theory at both the nonrelativistic level and using the scalar relativistic zeroth-order regular approximation. Relativistic effects on the QTAIM properties and topology of the electron density can be significant for chemical systems with heavy atoms. It is important, therefore, to use the appropriate relativistic treatment of QTAIM (Anderson and Ayers, J. Phys. Chem. 2009, 115, 13001) when treating systems with heavy atoms. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Chemical association in simple models of molecular and ionic fluids. III. The cavity function

NASA Astrophysics Data System (ADS)

Zhou, Yaoqi; Stell, George

1992-01-01

Exact equations which relate the cavity function to excess solvation free energies and equilibrium association constants are rederived by using a thermodynamic cycle. A zeroth-order approximation, derived previously by us as a simple interpolation scheme, is found to be very accurate if the associative bonding occurs on or near the surface of the repulsive core of the interaction potential. If the bonding radius is substantially less than the core radius, the approximation overestimates the association degree and the association constant. For binary association, the zeroth-order approximation is equivalent to the first-order thermodynamic perturbation theory (TPT) of Wertheim. For n-particle association, the combination of the zeroth-order approximation with a ``linear'' approximation (for n-particle distribution functions in terms of the two-particle function) yields the first-order TPT result. Using our exact equations to go beyond TPT, near-exact analytic results for binary hard-sphere association are obtained. Solvent effects on binary hard-sphere association and ionic association are also investigated. A new rule which generalizes Le Chatelier's principle is used to describe the three distinct forms of behaviors involving solvent effects that we find. The replacement of the dielectric-continuum solvent model by a dipolar hard-sphere model leads to improved agreement with an experimental observation. Finally, equation of state for an n-particle flexible linear-chain fluid is derived on the basis of a one-parameter approximation that interpolates between the generalized Kirkwood superposition approximation and the linear approximation. A value of the parameter that appears to be near optimal in the context of this application is obtained from comparison with computer-simulation data.

Kinetic theory of two-temperature polyatomic plasmas

NASA Astrophysics Data System (ADS)

Orlac'h, Jean-Maxime; Giovangigli, Vincent; Novikova, Tatiana; Roca i Cabarrocas, Pere

2018-03-01

We investigate the kinetic theory of two-temperature plasmas for reactive polyatomic gas mixtures. The Knudsen number is taken proportional to the square root of the mass ratio between electrons and heavy-species, and thermal non-equilibrium between electrons and heavy species is allowed. The kinetic non-equilibrium framework also requires a weak coupling between electrons and internal energy modes of heavy species. The zeroth-order and first-order fluid equations are derived by using a generalized Chapman-Enskog method. Expressions for transport fluxes are obtained in terms of macroscopic variable gradients and the corresponding transport coefficients are expressed as bracket products of species perturbed distribution functions. The theory derived in this paper provides a consistent fluid model for non-thermal multicomponent plasmas.

Enskog theory for polydisperse granular mixtures. I. Navier-Stokes order transport.

PubMed

Garzó, Vicente; Dufty, James W; Hrenya, Christine M

2007-09-01

A hydrodynamic description for an s -component mixture of inelastic, smooth hard disks (two dimensions) or spheres (three dimensions) is derived based on the revised Enskog theory for the single-particle velocity distribution functions. In this first part of the two-part series, the macroscopic balance equations for mass, momentum, and energy are derived. Constitutive equations are calculated from exact expressions for the fluxes by a Chapman-Enskog expansion carried out to first order in spatial gradients, thereby resulting in a Navier-Stokes order theory. Within this context of small gradients, the theory is applicable to a wide range of restitution coefficients and densities. The resulting integral-differential equations for the zeroth- and first-order approximations of the distribution functions are given in exact form. An approximate solution to these equations is required for practical purposes in order to cast the constitutive quantities as algebraic functions of the macroscopic variables; this task is described in the companion paper.

Extreme depth-of-field intraocular lenses

NASA Astrophysics Data System (ADS)

Baker, Kenneth M.

1996-05-01

A new technology brings the full aperture single vision pseudophakic eye's effective hyperfocal distance within the half-meter range. A modulated index IOL containing a subsurface zeroth order coherent microlenticular mosaic defined by an index gradient adds a normalizing function to the vergences or parallactic angles of incoming light rays subtended from field object points and redirects them, in the case of near-field images, to that of far-field images. Along with a scalar reduction of the IOL's linear focal range, this results in an extreme depth of field with a narrow depth of focus and avoids the focal split-up, halo, and inherent reduction in contrast of multifocal IOLs. A high microlenticular spatial frequency, which, while still retaining an anisotropic medium, results in a nearly total zeroth order propagation throughout the visible spectrum. The curved lens surfaces still provide most of the refractive power of the IOL, and the unique holographic fabrication technology is especially suitable not only for IOLs but also for contact lenses, artificial corneas, and miniature lens elements for cameras and other optical devices.

Analysis of eccentric annular incompressible seals. II - Effects of eccentricity on rotordynamic coefficients

NASA Technical Reports Server (NTRS)

Nelson, C. C.; Nguyen, D. T.

1987-01-01

A new analysis procedure has been presented which solves for the flow variables of an annular pressure seal in which the rotor has a large static displacement (eccentricity) from the centered position. The present paper incorporates the solutions to investigate the effect of eccentricity on the rotordynamic coefficients. The analysis begins with a set of governing equations based on a turbulent bulk-flow model and Moody's friction factor equation. Perturbations of the flow variables yields a set of zeroth- and first-order equations. After integration of the zeroth-order equations, the resulting zeroth-order flow variables are used as input in the solution of the first-order equations. Further integration of the first order pressures yields the eccentric rotordynamic coefficients. The results from this procedure compare well with available experimental and theoretical data, with accuracy just as good or slightly better than the predictions based on a finite-element model.

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

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

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

2011-10-01

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

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

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

Green, Timothy F. G., E-mail: tim.green@materials.ox.ac.uk; Yates, Jonathan R., E-mail: jonathan.yates@materials.ox.ac.uk

2014-06-21

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing themore » heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.« less

NEW DEVELOPMENTS ON INVERSE POLYGON MAPPING TO CALCULATE GRAVITATIONAL LENSING MAGNIFICATION MAPS: OPTIMIZED COMPUTATIONS

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

Mediavilla, E.; Lopez, P.; Mediavilla, T.

2011-11-01

We derive an exact solution (in the form of a series expansion) to compute gravitational lensing magnification maps. It is based on the backward gravitational lens mapping of a partition of the image plane in polygonal cells (inverse polygon mapping, IPM), not including critical points (except perhaps at the cell boundaries). The zeroth-order term of the series expansion leads to the method described by Mediavilla et al. The first-order term is used to study the error induced by the truncation of the series at zeroth order, explaining the high accuracy of the IPM even at this low order of approximation.more » Interpreting the Inverse Ray Shooting (IRS) method in terms of IPM, we explain the previously reported N {sup -3/4} dependence of the IRS error with the number of collected rays per pixel. Cells intersected by critical curves (critical cells) transform to non-simply connected regions with topological pathologies like auto-overlapping or non-preservation of the boundary under the transformation. To define a non-critical partition, we use a linear approximation of the critical curve to divide each critical cell into two non-critical subcells. The optimal choice of the cell size depends basically on the curvature of the critical curves. For typical applications in which the pixel of the magnification map is a small fraction of the Einstein radius, a one-to-one relationship between the cell and pixel sizes in the absence of lensing guarantees both the consistence of the method and a very high accuracy. This prescription is simple but very conservative. We show that substantially larger cells can be used to obtain magnification maps with huge savings in computation time.« less

The analysis of harmonic generation coefficients in the ablative Rayleigh-Taylor instability

NASA Astrophysics Data System (ADS)

Lu, Yan; Fan, Zhengfeng; Lu, Xinpei; Ye, Wenhua; Zou, Changlin; Zhang, Ziyun; Zhang, Wen

2017-10-01

In this research, we use the numerical simulation method to investigate the generation coefficients of the first three harmonics and the zeroth harmonic in the Ablative Rayleigh-Taylor Instability. It is shown that the interface shifts to the low temperature side during the ablation process. In consideration of the third-order perturbation theory, the first three harmonic amplitudes of the weakly nonlinear regime are calculated and then the harmonic generation coefficients are obtained by curve fitting. The simulation results show that the harmonic generation coefficients changed with time and wavelength. Using the higher-order perturbation theory, we find that more and more harmonics are generated in the later weakly nonlinear stage, which is caused by the negative feedback of the later higher harmonics. Furthermore, extending the third-order theory to the fifth-order theory, we find that the second and the third harmonics coefficients linearly depend on the wavelength, while the feedback coefficients are almost constant. Further analysis also shows that when the fifth-order theory is considered, the normalized effective amplitudes of second and third harmonics can reach about 25%-40%, which are only 15%-25% in the frame of the previous third-order theory. Therefore, the third order perturbation theory is needed to be modified by the higher-order theory when ηL reaches about 20% of the perturbation wavelength.

An Extension of the Krieger-Li-Iafrate Approximation to the Optimized-Effective-Potential Method

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

Wilson, B.G.

1999-11-11

The Krieger-Li-Iafrate approximation can be expressed as the zeroth order result of an unstable iterative method for solving the integral equation form of the optimized-effective-potential method. By pre-conditioning the iterate a first order correction can be obtained which recovers the bulk of quantal oscillations missing in the zeroth order approximation. A comparison of calculated total energies are given with Krieger-Li-Iafrate, Local Density Functional, and Hyper-Hartree-Fock results for non-relativistic atoms and ions.

The Physics of Ultracold Sr2 Molecules: Optical Production and Precision Measurement

DTIC Science & Technology

2013-01-01

causing stimulated emission. The wavelength of the feedback light is determined by the angle of the feedback mirror . The zeroth order is the output from...with representative mirror , diffraction grating and diode housing (right). . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22 2.14 Schematic of...of the feedback light is determined by the angle of the feedback mirror . The zeroth order is the output from the ECDL. . . . . . . . . . . . 23 2.15

The Effect of Concomitant Fields in Fast Spin Echo Acquisition on Asymmetric MRI Gradient Systems

PubMed Central

Tao, Shengzhen; Weavers, Paul T.; Trzasko, Joshua D.; Huston, John; Shu, Yunhong; Gray, Erin M.; Foo, Thomas K.F.; Bernstein, Matt A.

2017-01-01

Purpose To investigate the effect of the asymmetric gradient concomitant fields (CF) with zeroth and first-order spatial dependence on fast/turbo spin-echo acquisitions, and to demonstrate the effectiveness of their real-time compensation. Methods After briefly reviewing the CF produced by asymmetric gradients, the effects of the additional zeroth and first-order CFs on these systems are investigated using extended-phase graph simulations. Phantom and in vivo experiments are performed to corroborate the simulation. Experiments are performed before and after the real-time compensations using frequency tracking and gradient pre-emphasis to demonstrate their effectiveness in correcting the additional CFs. The interaction between the CFs and prescan-based correction to compensate for eddy currents is also investigated. Results It is demonstrated that, unlike the second-order CFs on conventional gradients, the additional zeroth/first-order CFs on asymmetric gradients cause substantial signal loss and dark banding in fast spin-echo acquisitions within a typical brain-scan field of view. They can confound the prescan correction for eddy currents and degrade image quality. Performing real-time compensation successfully eliminates the artifacts. Conclusions We demonstrate that the zeroth/first-order CFs specific to asymmetric gradients can cause substantial artifacts, including signal loss and dark bands for brain imaging. These effects can be corrected using real-time compensation. PMID:28643408

Competition Between Electromagnetic Modes in a Free-Electron Maser

DTIC Science & Technology

1994-02-28

electron perpendicular momentum familiar from gyrotron theory 111). The electron mass is me, initial electron velocity perpendicular and parallel to the...are Q Q2 of zeroth order (-1). Similarly, 48 Y tqfia IIOP --T-V I V s_*/ U- s sI J(93~+ I(*JQL4 8aq 5 Using matrix notation, we can write (i) = (C...disks were in turn electron beam welded to stainless steel flanges. While Kovar was needed to provide a good brazing interface, the mass of the material

Zero-field magnetic response functions in Landau levels

PubMed Central

Gao, Yang; Niu, Qian

2017-01-01

We present a fresh perspective on the Landau level quantization rule; that is, by successively including zero-field magnetic response functions at zero temperature, such as zero-field magnetization and susceptibility, the Onsager’s rule can be corrected order by order. Such a perspective is further reinterpreted as a quantization of the semiclassical electron density in solids. Our theory not only reproduces Onsager’s rule at zeroth order and the Berry phase and magnetic moment correction at first order but also explains the nature of higher-order corrections in a universal way. In applications, those higher-order corrections are expected to curve the linear relation between the level index and the inverse of the magnetic field, as already observed in experiments. Our theory then provides a way to extract the correct value of Berry phase as well as the magnetic susceptibility at zero temperature from Landau level fan diagrams in experiments. Moreover, it can be used theoretically to calculate Landau levels up to second-order accuracy for realistic models. PMID:28655849

Chemical and morphological characterization of III-V strained layered heterostructures

NASA Astrophysics Data System (ADS)

Gray, Allen Lindsay

This dissertation describes investigations into the chemical and morphological characterization of III-V strained layered heterostructures by high-resolution x-ray diffraction. The purpose of this work is two-fold. The first was to use high-resolution x-ray diffraction coupled with transmission electron microscopy to characterize structurally a quaternary AlGaAsSb/InGaAsSb multiple quantum well heterostructure laser device. A method for uniquely determining the chemical composition of the strain quaternary quantum well, information previously thought to be unattainable using high resolution x-ray diffraction is thoroughly described. The misconception that high-resolution x-ray diffraction can separately find the well and barrier thickness of a multi-quantum well from the pendellosung fringe spacing is corrected, and thus the need for transmission electron microscopy is motivated. Computer simulations show that the key in finding the well composition is the intensity of the -3rd order satellite peaks in the diffraction pattern. The second part of this work addresses the evolution of strain relief in metastable multi-period InGaAs/GaAs multi-layered structures by high-resolution x-ray reciprocal space maps. Results are accompanied by transmission electron and differential contrast microscopy. The evolution of strain relief is tracked from a coherent "pseudomorphic" growth to a dislocated state as a function of period number by examining the x-ray diffuse scatter emanating from the average composition (zeroth-order) of the multi-layer. Relaxation is determined from the relative positions of the substrate with respect to the zeroth-order peak. For the low period number, the diffuse scatter from the multi-layer structure region arises from periodic, coherent crystallites. For the intermediate period number, the displacement fields around the multi-layer structure region transition to random coherent crystallites. At the higher period number, displacement fields of overlapping dislocations from relaxation of the random crystallites cause the initial stages of relaxation of the multi-layer structure. At the highest period number studied, relaxation of the multi-layer structure becomes bi-modal characterized by overlapping dislocations caused by mosaic block relaxation and periodically spaced misfit dislocations formed by 60°-type dislocations. The relaxation of the multi-layer structure has an exponential dependence on the diffuse scatter length-scale, which is shown to be a sensitive measure of the onset of relaxation.

S2p core level spectroscopy of short chain oligothiophenes

NASA Astrophysics Data System (ADS)

Baseggio, O.; Toffoli, D.; Stener, M.; Fronzoni, G.; de Simone, M.; Grazioli, C.; Coreno, M.; Guarnaccio, A.; Santagata, A.; D'Auria, M.

2017-12-01

The Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray Photoemission Spectroscopy (XPS) of short-chain oligothiophenes (thiophene, 2,2'-bithiophene, and 2,2':5',2″-terthiophene) in the gas phase have been measured in the sulfur L2,3-edge region. The assignment of the spectral features is based on the relativistic two-component zeroth-order regular approximation time dependent density functional theory approach. The calculations allow us to estimate both the contribution of the spin-orbit splitting and of the molecular-field splitting to the sulfur binding energies and give results in good agreement with the experimental measurements. The deconvolution of the calculated S2p NEXAFS spectra into the two manifolds of excited states converging to the LIII and LII edges facilitates the attribution of the spectral structures. The main S2p NEXAFS features are preserved along the series both as concerns the energy positions and the nature of the transitions. This behaviour suggests that the electronic and geometrical environment of the sulfur atom in the three oligomers is relatively unaffected by the increasing chain length. This trend is also observed in the XPS spectra. The relatively simple structure of S2p NEXAFS spectra along the series reflects the localized nature of the virtual states involved in the core excitation process.

Zeroth-order design report for the next linear collider. Volume 2

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

Raubenheimer, T.O.

This Zeroth-Order Design Report (ZDR) for the Next Linear Collider (NLC) has been completed as a feasibility study for a TeV-scale linear collider that incorporates a room-temperature accelerator powered by rf microwaves at 11.424 GHz--similar to that presently used in the SLC, but at four times the rf frequency. The purpose of this study is to examine the complete systems of such a collider, to understand how the parts fit together, and to make certain that every required piece has been included. The ``design`` presented here is not fully engineered in any sense, but to be assured that the NLCmore » can be built, attention has been given to a number of critical components and issues that present special challenges. More engineering and development of a number of mechanical and electrical systems remain to be done, but the conclusion of this study is that indeed the NLC is technically feasible and can be expected to reach the performance levels required to perform research at the TeV energy scale. Volume II covers the following: collimation systems; IP switch and big bend; final focus; the interaction region; multiple bunch issues; control systems; instrumentation; machine protection systems; NLC reliability considerations; NLC conventional facilities. Also included are four appendices on the following topics: An RF power source upgrade to the NLC; a second interaction region for gamma-gamma, gamma-electron; ground motion: theory and measurement; and beam-based feedback: theory and implementation.« less

Corrections to the thin wall approximation in general relativity

NASA Technical Reports Server (NTRS)

Garfinkle, David; Gregory, Ruth

1989-01-01

The question is considered whether the thin wall formalism of Israel applies to the gravitating domain walls of a lambda phi(exp 4) theory. The coupled Einstein-scalar equations that describe the thick gravitating wall are expanded in powers of the thickness of the wall. The solutions of the zeroth order equations reproduce the results of the usual Israel thin wall approximation for domain walls. The solutions of the first order equations provide corrections to the expressions for the stress-energy of the wall and to the Israel thin wall equations. The modified thin wall equations are then used to treat the motion of spherical and planar domain walls.

Rotordynamic coefficients for labyrinth seals calculated by means of a finite difference technique

NASA Technical Reports Server (NTRS)

Nordmann, R.; Weiser, P.

1989-01-01

The compressible, turbulent, time dependent and three dimensional flow in a labyrinth seal can be described by the Navier-Stokes equations in conjunction with a turbulence model. Additionally, equations for mass and energy conservation and an equation of state are required. To solve these equations, a perturbation analysis is performed yielding zeroth order equations for centric shaft position and first order equations describing the flow field for small motions around the seal center. For numerical solution a finite difference method is applied to the zeroth and first order equations resulting in leakage and dynamic seal coefficients respectively.

Aberration measurement of projection optics in lithographic tools based on two-beam interference theory.

PubMed

Ma, Mingying; Wang, Xiangzhao; Wang, Fan

2006-11-10

The degradation of image quality caused by aberrations of projection optics in lithographic tools is a serious problem in optical lithography. We propose what we believe to be a novel technique for measuring aberrations of projection optics based on two-beam interference theory. By utilizing the partial coherent imaging theory, a novel model that accurately characterizes the relative image displacement of a fine grating pattern to a large pattern induced by aberrations is derived. Both even and odd aberrations are extracted independently from the relative image displacements of the printed patterns by two-beam interference imaging of the zeroth and positive first orders. The simulation results show that by using this technique we can measure the aberrations present in the lithographic tool with higher accuracy.

Application of Newton's method to the postbuckling of rings under pressure loadings

NASA Technical Reports Server (NTRS)

Thurston, Gaylen A.

1989-01-01

The postbuckling response of circular rings (or long cylinders) is examined. The rings are subjected to four types of external pressure loadings; each type of pressure is defined by its magnitude and direction at points on the buckled ring. Newton's method is applied to the nonlinear differential equations of the exact inextensional theory for the ring problem. A zeroth approximation for the solution of the nonlinear equations, based on the mode shape corresponding to the first buckling pressure, is derived in closed form for each of the four types of pressure. The zeroth approximation is used to start the iteration cycle in Newton's method to compute numerical solutions of the nonlinear equations. The zeroth approximations for the postbuckling pressure-deflection curves are compared with the converged solutions from Newton's method and with similar results reported in the literature.

On singlet s-wave electron-hydrogen scattering.

NASA Technical Reports Server (NTRS)

Madan, R. N.

1973-01-01

Discussion of various zeroth-order approximations to s-wave scattering of electrons by hydrogen atoms below the first excitation threshold. The formalism previously developed by the author (1967, 1968) is applied to Feshbach operators to derive integro-differential equations, with the optical-potential set equal to zero, for the singlet and triplet cases. Phase shifts of s-wave scattering are computed in the zeroth-order approximation of the Feshbach operator method and in the static-exchange approximation. It is found that the convergence of numerical computations is faster in the former approximation than in the latter.

Neoclassical transport including collisional nonlinearity.

PubMed

Candy, J; Belli, E A

2011-06-10

In the standard δf theory of neoclassical transport, the zeroth-order (Maxwellian) solution is obtained analytically via the solution of a nonlinear equation. The first-order correction δf is subsequently computed as the solution of a linear, inhomogeneous equation that includes the linearized Fokker-Planck collision operator. This equation admits analytic solutions only in extreme asymptotic limits (banana, plateau, Pfirsch-Schlüter), and so must be solved numerically for realistic plasma parameters. Recently, numerical codes have appeared which attempt to compute the total distribution f more accurately than in the standard ordering by retaining some nonlinear terms related to finite-orbit width, while simultaneously reusing some form of the linearized collision operator. In this work we show that higher-order corrections to the distribution function may be unphysical if collisional nonlinearities are ignored.

Noise is the new signal: Moving beyond zeroth-order geomorphology (Invited)

NASA Astrophysics Data System (ADS)

Jerolmack, D. J.

2010-12-01

The last several decades have witnessed a rapid growth in our understanding of landscape evolution, led by the development of geomorphic transport laws - time- and space-averaged equations relating mass flux to some physical process(es). In statistical mechanics this approach is called mean field theory (MFT), in which complex many-body interactions are replaced with an external field that represents the average effect of those interactions. Because MFT neglects all fluctuations around the mean, it has been described as a zeroth-order fluctuation model. The mean field approach to geomorphology has enabled the development of landscape evolution models, and led to a fundamental understanding of many landform patterns. Recent research, however, has highlighted two limitations of MFT: (1) The integral (averaging) time and space scales in geomorphic systems are sometimes poorly defined and often quite large, placing the mean field approximation on uncertain footing, and; (2) In systems exhibiting fractal behavior, an integral scale does not exist - e.g., properties like mass flux are scale-dependent. In both cases, fluctuations in sediment transport are non-negligible over the scales of interest. In this talk I will synthesize recent experimental and theoretical work that confronts these limitations. Discrete element models of fluid and grain interactions show promise for elucidating transport mechanics and pattern-forming instabilities, but require detailed knowledge of micro-scale processes and are computationally expensive. An alternative approach is to begin with a reasonable MFT, and then add higher-order terms that capture the statistical dynamics of fluctuations. In either case, moving beyond zeroth-order geomorphology requires a careful examination of the origins and structure of transport “noise”. I will attempt to show how studying the signal in noise can both reveal interesting new physics, and also help to formalize the applicability of geomorphic transport laws. Flooding on an experimental alluvial fan. Intensity is related to the cumulative amount of time flow has visited an area of the fan over the experiment. Dark areas represent an emergent channel network resulting from stochastic migration of river channels.

Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.

PubMed

Anderson, James S M; Ayers, Paul W

2011-11-17

The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

Degenerate R-S perturbation theory

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Certain, P. R.

1973-01-01

A concise, systematic procedure is given for determining the Rayleigh-Schrodinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n+1)st order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite order operators which are determined by the successive resolution of the space of the zeroth order functions.

Degenerate RS perturbation theory. [Rayleigh-Schroedinger energies and wave functions

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Certain, P. R.

1974-01-01

A concise, systematic procedure is given for determining the Rayleigh-Schroedinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n + 1)-th order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite-order operators which are determined by the successive resolution of the space of the zeroth-order functions.

Is the choice of a standard zeroth-order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?

PubMed

Wolański, Łukasz; Grabarek, Dawid; Andruniów, Tadeusz

2018-04-10

To account for systematic error of CASPT2 method empirical modification of the zeroth-order Hamiltonian with Ionization Potential-Electron Affinity (IPEA) shift was introduced. The optimized IPEA value (0.25 a.u.), called standard IPEA (S-IPEA), was recommended but due to its unsatisfactory performance in multiple metallic and organic compounds it has been questioned lately as a general parameter working properly for all molecules under CASPT2 study. As we are interested in Schiff bases of retinal, an important question emerging from this conflict of choice, to use or not to use S-IPEA, is whether the introduction of the modified zeroth-order Hamiltonian into CASPT2 ansatz does really improve their energetics. To achieve this goal, we assessed an impact of the IPEA shift value, in a range of 0-0.35 a.u., on vertical excitation energies to low-lying singlet states of two protonated (RPSBs) and two unprotonated (RSBs) Schiff bases of retinal for which experimental data in gas phase are available. In addition, an effect of geometry, basis set, and active space on computed VEEs is also reported. We find, that for these systems, the choice of S-IPEA significantly overestimates both S 0 →S 1 and S 0 →S 2 energies and the best theoretical estimate, in reference to the experimental data, is provided with either unmodified zeroth-order Hamiltonian or small value of the IPEA shift in a range of 0.05-0.15 a.u., depending on active space and basis set size, equilibrium geometry, and character of the excited state. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Subwavelength structured surfaces and their applications

NASA Technical Reports Server (NTRS)

Raguin, Daniel H.; Morris, G. Michael

1993-01-01

The term subwavelength structured (SWS) surface describes any surface that contains a subwavelength-period grating or gratings. The grating may be of any type provided the period is sufficiently fine so that, unlike conventional gratings, no diffraction orders propagate other than the zeroth orders. Because of the fine periods involved, the fabrication of such surfaces for applications in the visible and infrared portions of the spectral regime have only recently been considered. With refinements in holographic procedures and the push of the semiconductor industry for submicron lithography, production of SWS surfaces is becoming increasingly viable. The topics covered include the following: analytic approaches to analyze SWS surfaces, 1D periodic stratification and effective medium theory, design of waveplates using form birefringence, and 2D binary antireflection structured surfaces.

Anomalous resonances of an optical microcavity with a hyperbolic metamaterial core

NASA Astrophysics Data System (ADS)

Travkin, Evgenij; Kiel, Thomas; Sadofev, Sergey; Busch, Kurt; Benson, Oliver; Kalusniak, Sascha

2018-05-01

We embed a hyperbolic metamaterial based on stacked layer pairs of epitaxially grown ZnO/ZnO:Ga in a monolithic optical microcavity, and we investigate the arising unique resonant effects experimentally and theoretically. Unlike traditional metals, the semiconductor-based approach allows us to utilize all three permittivity regions of the hyperbolic metamaterial in the near-infrared spectral range. This configuration gives rise to modes of identical orders appearing at different frequencies, a zeroth-order resonance in an all-positive permittivity region, and a continuum of high-order modes. In addition, an unusual lower cutoff frequency is introduced to the resonator mode spectrum. The observed effects expand the possibilities for customization of optical resonators; in particular, the zeroth-order and high-order modes hold strong potential for the realization of deeply subwavelength cavity sizes.

A comparative study of Laplacians and Schroedinger- Lichnerowicz-Weitzenboeck identities in Riemannian and antisymplectic geometry

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

Batalin, Igor A.; I.E. Tamm Theory Division, P.N. Lebedev Physics Institute, Russian Academy of Sciences, 53 Leninsky Prospect, Moscow 119991; Bering, Klaus

2009-07-15

We introduce an antisymplectic Dirac operator and antisymplectic gamma matrices. We explore similarities between, on one hand, the Schroedinger-Lichnerowicz formula for spinor bundles in Riemannian spin geometry, which contains a zeroth-order term proportional to the Levi-Civita scalar curvature, and, on the other hand, the nilpotent, Grassmann-odd, second-order {delta} operator in antisymplectic geometry, which, in general, has a zeroth-order term proportional to the odd scalar curvature of an arbitrary antisymplectic and torsion-free connection that is compatible with the measure density. Finally, we discuss the close relationship with the two-loop scalar curvature term in the quantum Hamiltonian for a particle in amore » curved Riemannian space.« less

Approximate optimal guidance for the advanced launch system

NASA Technical Reports Server (NTRS)

Feeley, T. S.; Speyer, J. L.

1993-01-01

A real-time guidance scheme for the problem of maximizing the payload into orbit subject to the equations of motion for a rocket over a spherical, non-rotating earth is presented. An approximate optimal launch guidance law is developed based upon an asymptotic expansion of the Hamilton - Jacobi - Bellman or dynamic programming equation. The expansion is performed in terms of a small parameter, which is used to separate the dynamics of the problem into primary and perturbation dynamics. For the zeroth-order problem the small parameter is set to zero and a closed-form solution to the zeroth-order expansion term of Hamilton - Jacobi - Bellman equation is obtained. Higher-order terms of the expansion include the effects of the neglected perturbation dynamics. These higher-order terms are determined from the solution of first-order linear partial differential equations requiring only the evaluation of quadratures. This technique is preferred as a real-time, on-line guidance scheme to alternative numerical iterative optimization schemes because of the unreliable convergence properties of these iterative guidance schemes and because the quadratures needed for the approximate optimal guidance law can be performed rapidly and by parallel processing. Even if the approximate solution is not nearly optimal, when using this technique the zeroth-order solution always provides a path which satisfies the terminal constraints. Results for two-degree-of-freedom simulations are presented for the simplified problem of flight in the equatorial plane and compared to the guidance scheme generated by the shooting method which is an iterative second-order technique.

Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component

NASA Astrophysics Data System (ADS)

Kudo, K.; Maeda, H.; Kawakubo, T.; Ootani, Y.; Funaki, M.; Fukui, H.

2006-06-01

The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005)], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X =F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine.

Representation of the exact relativistic electronic Hamiltonian within the regular approximation

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2003-12-01

The exact relativistic Hamiltonian for electronic states is expanded in terms of energy-independent linear operators within the regular approximation. An effective relativistic Hamiltonian has been obtained, which yields in lowest order directly the infinite-order regular approximation (IORA) rather than the zeroth-order regular approximation method. Further perturbational expansion of the exact relativistic electronic energy utilizing the effective Hamiltonian leads to new methods based on ordinary (IORAn) or double [IORAn(2)] perturbation theory (n: order of expansion), which provide improved energies in atomic calculations. Energies calculated with IORA4 and IORA3(2) are accurate up to c-20. Furthermore, IORA is improved by using the IORA wave function to calculate the Rayleigh quotient, which, if minimized, leads to the exact relativistic energy. The outstanding performance of this new IORA method coined scaled IORA is documented in atomic and molecular calculations.

Charged plate in asymmetric electrolytes: One-loop renormalization of surface charge density and Debye length due to ionic correlations.

PubMed

Ding, Mingnan; Lu, Bing-Sui; Xing, Xiangjun

2016-10-01

Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m:-n electrolyte. A perturbation series is developed in terms of g=4πκb, where band1/κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m≠n), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

An iwatsubo-based solution for labyrinth seals - comparison with experimental results

NASA Technical Reports Server (NTRS)

Childs, D. W.; Scharrer, J. K.

1984-01-01

The basic equations are derived for compressible flow in a labyrinth seal. The flow is assumed to be completely turbulent in the circumferential direction where the friction factor is determined by the Blasius relation. Linearized zeroth and first-order perturbation equations are developed for small motion about a centered position by an expansion in the eccentricity ratio. The zeroth-order pressure distribution is found by satisfying the leakage equation while the circumferential velocity distribution is determined by satisfying the momentum equation. The first-order equations are solved by a separation of variables solution. Integration of the resultant pressure distribution along and around the seal defines the reaction force developed by the seal and the corresponding dynamic coefficients. The results of this analysis are compared to published test results.

Generalizing the ADM computation to quantum field theory

NASA Astrophysics Data System (ADS)

Mora, P. J.; Tsamis, N. C.; Woodard, R. P.

2012-01-01

The absence of recognizable, low energy quantum gravitational effects requires that some asymptotic series expansion be wonderfully accurate, but the correct expansion might involve logarithms or fractional powers of Newton’s constant. That would explain why conventional perturbation theory shows uncontrollable ultraviolet divergences. We explore this possibility in the context of the mass of a charged, gravitating scalar. The classical limit of this system was solved exactly in 1960 by Arnowitt, Deser and Misner, and their solution does exhibit nonanalytic dependence on Newton’s constant. We derive an exact functional integral representation for the mass of the quantum field theoretic system, and then develop an alternate expansion for it based on a correct implementation of the method of stationary phase. The new expansion entails adding an infinite class of new diagrams to each order and subtracting them from higher orders. The zeroth-order term of the new expansion has the physical interpretation of a first quantized Klein-Gordon scalar which forms a bound state in the gravitational and electromagnetic potentials sourced by its own probability current. We show that such bound states exist and we obtain numerical results for their masses.

B0 concomitant field compensation for MRI systems employing asymmetric transverse gradient coils.

PubMed

Weavers, Paul T; Tao, Shengzhen; Trzasko, Joshua D; Frigo, Louis M; Shu, Yunhong; Frick, Matthew A; Lee, Seung-Kyun; Foo, Thomas K-F; Bernstein, Matt A

2018-03-01

Imaging gradients result in the generation of concomitant fields, or Maxwell fields, which are of increasing importance at higher gradient amplitudes. These time-varying fields cause additional phase accumulation, which must be compensated for to avoid image artifacts. In the case of gradient systems employing symmetric design, the concomitant fields are well described with second-order spatial variation. Gradient systems employing asymmetric design additionally generate concomitant fields with global (zeroth-order or B 0 ) and linear (first-order) spatial dependence. This work demonstrates a general solution to eliminate the zeroth-order concomitant field by applying the correct B 0 frequency shift in real time to counteract the concomitant fields. Results are demonstrated for phase contrast, spiral, echo-planar imaging (EPI), and fast spin-echo imaging. A global phase offset is reduced in the phase-contrast exam, and blurring is virtually eliminated in spiral images. The bulk image shift in the phase-encode direction is compensated for in EPI, whereas signal loss, ghosting, and blurring are corrected in the fast-spin echo images. A user-transparent method to compensate the zeroth-order concomitant field term by center frequency shifting is proposed and implemented. This solution allows all the existing pulse sequences-both product and research-to be retained without any modifications. Magn Reson Med 79:1538-1544, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

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

Fukuda, Ryoichi, E-mail: fukuda@ims.ac.jp; Ehara, Masahiro; Elements Strategy Initiative for Catalysts and Batteries

A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution ismore » significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2{sup ′}-bipyridine)tetracarbonyltungsten [W(CO){sub 4}(bpy), bpy = 2,2{sup ′}-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC){sub 5}W(pyz)W(CO){sub 5}, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.« less

Complex dark-field contrast and its retrieval in x-ray phase contrast imaging implemented with Talbot interferometry.

PubMed

Yang, Yi; Tang, Xiangyang

2014-10-01

Under the existing theoretical framework of x-ray phase contrast imaging methods implemented with Talbot interferometry, the dark-field contrast refers to the reduction in interference fringe visibility due to small-angle x-ray scattering of the subpixel microstructures of an object to be imaged. This study investigates how an object's subpixel microstructures can also affect the phase of the intensity oscillations. Instead of assuming that the object's subpixel microstructures distribute in space randomly, the authors' theoretical derivation starts by assuming that an object's attenuation projection and phase shift vary at a characteristic size that is not smaller than the period of analyzer grating G₂ and a characteristic length dc. Based on the paraxial Fresnel-Kirchhoff theory, the analytic formulae to characterize the zeroth- and first-order Fourier coefficients of the x-ray irradiance recorded at each detector cell are derived. Then the concept of complex dark-field contrast is introduced to quantify the influence of the object's microstructures on both the interference fringe visibility and the phase of intensity oscillations. A method based on the phase-attenuation duality that holds for soft tissues and high x-ray energies is proposed to retrieve the imaginary part of the complex dark-field contrast for imaging. Through computer simulation study with a specially designed numerical phantom, they evaluate and validate the derived analytic formulae and the proposed retrieval method. Both theoretical analysis and computer simulation study show that the effect of an object's subpixel microstructures on x-ray phase contrast imaging method implemented with Talbot interferometry can be fully characterized by a complex dark-field contrast. The imaginary part of complex dark-field contrast quantifies the influence of the object's subpixel microstructures on the phase of intensity oscillations. Furthermore, at relatively high energies, for soft tissues it can be retrieved for imaging with a method based on the phase-attenuation duality. The analytic formulae derived in this work to characterize the complex dark-field contrast in x-ray phase contrast imaging method implemented with Talbot interferometry are of significance, which may initiate more activities in the research and development of x-ray differential phase contrast imaging for extensive biomedical applications.

Thermohydrodynamic Analysis of Cryogenic Liquid Turbulent Flow Fluid Film Bearings

NASA Technical Reports Server (NTRS)

SanAndres, Luis

1996-01-01

Computational programs developed for the thermal analysis of tilting and flexure-pad hybrid bearings, and the unsteady flow and transient response of a point mass rotor supported on fluid film bearings are described. The motion of a cryogenic liquid on the thin film annular region of a fluid film bearing is described by a set of mass and momentum conservation, and energy transport equations for the turbulent bulk-flow velocities and pressure, and accompanied by thermophysical state equations for evaluation of the fluid material properties. Zeroth-order equations describe the fluid flow field for a journal static equilibrium position, while first-order (linear) equations govern the fluid flow for small amplitude-journal center translational motions. Solution to the zeroth-order flow field equations provides the bearing flow rate, load capacity, drag torque and temperature rise. Solution to the first-order equations determines the rotordynamic force coefficients due to journal radial motions.

Stochastic theory of nonequilibrium steady states and its applications. Part I

NASA Astrophysics Data System (ADS)

Zhang, Xue-Juan; Qian, Hong; Qian, Min

2012-01-01

The concepts of equilibrium and nonequilibrium steady states are introduced in the present review as mathematical concepts associated with stationary Markov processes. For both discrete stochastic systems with master equations and continuous diffusion processes with Fokker-Planck equations, the nonequilibrium steady state (NESS) is characterized in terms of several key notions which are originated from nonequilibrium physics: time irreversibility, breakdown of detailed balance, free energy dissipation, and positive entropy production rate. After presenting this NESS theory in pedagogically accessible mathematical terms that require only a minimal amount of prerequisites in nonlinear differential equations and the theory of probability, it is applied, in Part I, to two widely studied problems: the stochastic resonance (also known as coherent resonance) and molecular motors (also known as Brownian ratchet). Although both areas have advanced rapidly on their own with a vast amount of literature, the theory of NESS provides them with a unifying mathematical foundation. Part II of this review contains applications of the NESS theory to processes from cellular biochemistry, ranging from enzyme catalyzed reactions, kinetic proofreading, to zeroth-order ultrasensitivity.

Block correlated second order perturbation theory with a generalized valence bond reference function.

PubMed

Xu, Enhua; Li, Shuhua

2013-11-07

The block correlated second-order perturbation theory with a generalized valence bond (GVB) reference (GVB-BCPT2) is proposed. In this approach, each geminal in the GVB reference is considered as a "multi-orbital" block (a subset of spin orbitals), and each occupied or virtual spin orbital is also taken as a single block. The zeroth-order Hamiltonian is set to be the summation of the individual Hamiltonians of all blocks (with explicit two-electron operators within each geminal) so that the GVB reference function and all excited configuration functions are its eigenfunctions. The GVB-BCPT2 energy can be directly obtained without iteration, just like the second order Mo̸ller-Plesset perturbation method (MP2), both of which are size consistent. We have applied this GVB-BCPT2 method to investigate the equilibrium distances and spectroscopic constants of 7 diatomic molecules, conformational energy differences of 8 small molecules, and bond-breaking potential energy profiles in 3 systems. GVB-BCPT2 is demonstrated to have noticeably better performance than MP2 for systems with significant multi-reference character, and provide reasonably accurate results for some systems with large active spaces, which are beyond the capability of all CASSCF-based methods.

Nuclear recoil effect on the binding energies in highly charged He-like ions

NASA Astrophysics Data System (ADS)

Malyshev, A. V.; Popov, R. V.; Shabaev, V. M.; Zubova, N. A.

2018-04-01

The most precise to-date evaluation of the nuclear recoil effect on the n = 1 and n = 2 energy levels of He-like ions is presented in the range Z = 12–100. The one-electron recoil contribution is calculated within the framework of the rigorous quantum electrodynamics approach to first order in the electron-to-nucleus mass ratio m/M and to all orders in the parameter αZ. The two-electron m/M recoil term is calculated employing the 1/Z perturbation theory. The recoil contribution of the zeroth order in 1/Z is evaluated to all orders in αZ, while the 1/Z term is calculated using the Breit approximation. The recoil corrections of the second and higher orders in 1/Z are taken into account within the nonrelativistic approach. The obtained results are compared with the previous evaluation of this effect (Artemyev et al 2005 Phys. Rev. A 71 062104).

Optimal guidance law development for an advanced launch system

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Hodges, Dewey H.; Leung, Martin S.; Bless, Robert R.

1991-01-01

The proposed investigation on a Matched Asymptotic Expansion (MAE) method was carried out. It was concluded that the method of MAE is not applicable to launch vehicle ascent trajectory optimization due to a lack of a suitable stretched variable. More work was done on the earlier regular perturbation approach using a piecewise analytic zeroth order solution to generate a more accurate approximation. In the meantime, a singular perturbation approach using manifold theory is also under current investigation. Work on a general computational environment based on the use of MACSYMA and the weak Hamiltonian finite element method continued during this period. This methodology is capable of the solution of a large class of optimal control problems.

Analysis of forward scattering of an acoustical zeroth-order Bessel beam from rigid complicated (aspherical) structures

NASA Astrophysics Data System (ADS)

Li, Wei; Chai, Yingbin; Gong, Zhixiong; Marston, Philip L.

2017-10-01

The forward scattering from rigid spheroids and endcapped cylinders with finite length (even with a large aspect ratio) immersed in a non-viscous fluid under the illumination of an idealized zeroth-order acoustical Bessel beam (ABB) with arbitrary angles of incidence is calculated and analyzed in the implementation of the T-matrix method (TTM). Based on the present method, the incident coefficients of expansion for the incident ABB are derived and simplifying methods are proposed for the numerical accuracy and computational efficiency according to the geometrical symmetries. A home-made MATLAB software package is constructed accordingly, and then verified and validated for the ABB scattering from rigid aspherical obstacles. Several numerical examples are computed for the forward scattering from both rigid spheroids and finite cylinder, with particular emphasis on the aspect ratios, the half-cone angles of ABBs, the incident angles and the dimensionless frequencies. The rectangular patterns of target strength in the (β, θs) domain (where β is the half-cone angle of the ABB and θs is the scattered polar angle) and local/total forward scattering versus dimensionless frequency are exhibited, which could provide new insights into the physical mechanisms of Bessel beam scattering by rigid spheroids and finite cylinders. The ray diagrams in geometrical models for the scattering in the forward half-space and the optical cross-section theorem help to interpret the scattering mechanisms of ABBs. This research work may provide an alternative for the partial wave series solution under certain circumstances interacting with ABBs for complicated obstacles and benefit some related works in optics and electromagnetics.

Relativistic effects on x-ray structure factors

NASA Astrophysics Data System (ADS)

Batke, Kilian; Eickerling, Georg

2016-04-01

Today, combined experimental and theoretical charge density studies based on quantum chemical calculations and x-ray diffraction experiments allow for the investigation of the topology of the electron density at subatomic resolution. When studying compounds containing transition metal elements, relativistic effects need to be adequately taken into account not only in quantum chemical calculations of the total electron density ρ ({r}), but also for the atomic scattering factors employed to extract ρ ({r}) from experimental x-ray diffraction data. In the present study, we investigate the magnitude of relativistic effects on x-ray structure factors and for this purpose {F}({{r}}*) have been calculated for the model systems M(C2H2) (M = Ni, Pd, Pt) from four-component molecular wave functions. Relativistic effects are then discussed by a comparison to structure factors obtained from a non-relativistic reference and different quasi-relativistic approximations. We show, that the overall effects of relativity on the structure factors on average amount to 0.81%, 1.51% and 2.78% for the three model systems under investigation, but that for individual reflections or reflection series the effects can be orders of magnitude larger. Employing the quasi-relativistic Douglas-Kroll-Hess second order or the zeroth order regular approximation Hamiltonian takes these effects into account to a large extend, reducing the differences between the (quasi-)relativistic and the non-relativistic result by one order of magnitude. In order to further determine the experimental significance of the results, the magnitude of the relativistic effects is compared to the changes of the model structure factor data when charge transfer and chemical bonding is taken into account by a multipolar expansion of {F}({{r}}*).

Morphing Continuum Theory: A First Order Approximation to the Balance Laws

NASA Astrophysics Data System (ADS)

Wonnell, Louis; Cheikh, Mohamad Ibrahim; Chen, James

2017-11-01

Morphing Continuum Theory is constructed under the framework of Rational Continuum Mechanics (RCM) for fluid flows with inner structure. This multiscale theory has been successfully emplyed to model turbulent flows. The framework of RCM ensures the mathematical rigor of MCT, but contains new material constants related to the inner structure. The physical meanings of these material constants have yet to be determined. Here, a linear deviation from the zeroth-order Boltzmann-Curtiss distribution function is derived. When applied to the Boltzmann-Curtiss equation, a first-order approximation of the MCT governing equations is obtained. The integral equations are then related to the appropriate material constants found in the heat flux, Cauchy stress, and moment stress terms in the governing equations. These new material properties associated with the inner structure of the fluid are compared with the corresponding integrals, and a clearer physical interpretation of these coefficients emerges. The physical meanings of these material properties is determined by analyzing previous results obtained from numerical simulations of MCT for compressible and incompressible flows. The implications for the physics underlying the MCT governing equations will also be discussed. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

Lattice cluster theory of associating polymers. I. Solutions of linear telechelic polymer chains.

PubMed

Dudowicz, Jacek; Freed, Karl F

2012-02-14

The lattice cluster theory (LCT) for the thermodynamics of a wide array of polymer systems has been developed by using an analogy to Mayer's virial expansions for non-ideal gases. However, the high-temperature expansion inherent to the LCT has heretofore precluded its application to systems exhibiting strong, specific "sticky" interactions. The present paper describes a reformulation of the LCT necessary to treat systems with both weak and strong, "sticky" interactions. This initial study concerns solutions of linear telechelic chains (with stickers at the chain ends) as the self-assembling system. The main idea behind this extension of the LCT lies in the extraction of terms associated with the strong interactions from the cluster expansion. The generalized LCT for sticky systems reduces to the quasi-chemical theory of hydrogen bonding of Panyioutou and Sanchez when correlation corrections are neglected in the LCT. A diagrammatic representation is employed to facilitate the evaluation of the corrections to the zeroth-order approximation from short range correlations. © 2012 American Institute of Physics

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

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

Pastorczak, Ewa; Prlj, Antonio; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch

2015-12-14

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of Mayer [Int. J. Quantum Chem. 23(2), 341–363 (1983)] and the recently introduced zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The scheme decomposes the interaction energy between weakly bound fragments located within the same molecule into physically meaningful components, i.e., electrostatic-exchange, induction, and dispersion. Here, we discuss the key steps of the approach and demonstrate that a single-determinant wavefunction can already delivermore » a detailed and insightful description of a wide range of intramolecular non-covalent phenomena such as hydrogen bonds, dihydrogen contacts, and π − π stacking interactions. Intra-SAPT is also used to shed the light on competing intra- and intermolecular interactions.« less

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

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Sun, Tao

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy componentmore » analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.« less

Quantum transport in graphene in presence of strain-induced pseudo-Landau levels

NASA Astrophysics Data System (ADS)

Settnes, Mikkel; Leconte, Nicolas; Barrios-Vargas, Jose E.; Jauho, Antti-Pekka; Roche, Stephan

2016-09-01

We report on mesoscopic transport fingerprints in disordered graphene caused by strain-field induced pseudomagnetic Landau levels (pLLs). Efficient numerical real space calculations of the Kubo formula are performed for an ordered network of nanobubbles in graphene, creating pseudomagnetic fields up to several hundreds of Tesla, values inaccessible by real magnetic fields. Strain-induced pLLs yield enhanced scattering effects across the energy spectrum resulting in lower mean free path and enhanced localization effects. In the vicinity of the zeroth order pLL, we demonstrate an anomalous transport regime, where the mean free paths increases with disorder. We attribute this puzzling behavior to the low-energy sub-lattice polarization induced by the zeroth order pLL, which is unique to pseudomagnetic fields preserving time-reversal symmetry. These results, combined with the experimental feasibility of reversible deformation fields, open the way to tailor a metal-insulator transition driven by pseudomagnetic fields.

Zeroth Law, Entropy, Equilibrium, and All That

ERIC Educational Resources Information Center

Canagaratna, Sebastian G.

2008-01-01

The place of the zeroth law in the teaching of thermodynamics is examined in the context of the recent discussion by Gislason and Craig of some problems involving the establishment of thermal equilibrium. The concept of thermal equilibrium is introduced through the zeroth law. The relation between the zeroth law and the second law in the…

Analytic model of a multi-electron atom

NASA Astrophysics Data System (ADS)

Skoromnik, O. D.; Feranchuk, I. D.; Leonau, A. U.; Keitel, C. H.

2017-12-01

A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis completeness allows us to employ the secondary-quantized representation for the construction of regular perturbation theory, which includes in a natural way correlation effects, converges fast and enables an effective calculation of the subsequent corrections. The hydrogen-like basis set provides a possibility to perform all summations over intermediate states in closed form, including both the discrete and continuous spectra. This is achieved with the help of the decomposition of the multi-particle Green function in a convolution of single-electronic Coulomb Green functions. We demonstrate that our fully analytical zeroth-order approximation describes the whole spectrum of the system, provides accuracy, which is independent of the number of electrons and is important for applications where the Thomas-Fermi model is still utilized. In addition already in second-order perturbation theory our results become comparable with those via a multi-configuration Hartree-Fock approach.

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-11-28

A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.

On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds.

PubMed

Vela, Sergi; Fumanal, Maria; Ribas-Ariño, Jordi; Robert, Vincent

2016-04-15

Complete active space self-consistent field theory (CASSCF) calculations and subsequent second-order perturbation theory treatment (CASPT2) are discussed in the evaluation of the spin-states energy difference (ΔH(elec)) of a series of seven spin crossover (SCO) compounds. The reference values have been extracted from a combination of experimental measurements and DFT + U calculations, as discussed in a recent article (Vela et al., Phys Chem Chem Phys 2015, 17, 16306). It is definitely proven that the critical IPEA parameter used in CASPT2 calculations of ΔH(elec), a key parameter in the design of SCO compounds, should be modified with respect to its default value of 0.25 a.u. and increased up to 0.50 a.u. The satisfactory agreement observed previously in the literature might result from an error cancellation originated in the default IPEA, which overestimates the stability of the HS state, and the erroneous atomic orbital basis set contraction of carbon atoms, which stabilizes the LS states. © 2015 Wiley Periodicals, Inc.

Scintillation analysis of truncated Bessel beams via numerical turbulence propagation simulation.

PubMed

Eyyuboğlu, Halil T; Voelz, David; Xiao, Xifeng

2013-11-20

Scintillation aspects of truncated Bessel beams propagated through atmospheric turbulence are investigated using a numerical wave optics random phase screen simulation method. On-axis, aperture averaged scintillation and scintillation relative to a classical Gaussian beam of equal source power and scintillation per unit received power are evaluated. It is found that in almost all circumstances studied, the zeroth-order Bessel beam will deliver the lowest scintillation. Low aperture averaged scintillation levels are also observed for the fourth-order Bessel beam truncated by a narrower source window. When assessed relative to the scintillation of a Gaussian beam of equal source power, Bessel beams generally have less scintillation, particularly at small receiver aperture sizes and small beam orders. Upon including in this relative performance measure the criteria of per unit received power, this advantageous position of Bessel beams mostly disappears, but zeroth- and first-order Bessel beams continue to offer some advantage for relatively smaller aperture sizes, larger source powers, larger source plane dimensions, and intermediate propagation lengths.

Singlet-triplet splittings from the virial theorem and single-particle excitation energies

NASA Astrophysics Data System (ADS)

Becke, Axel D.

2018-01-01

The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.

α '-corrected black holes in String Theory

NASA Astrophysics Data System (ADS)

Cano, Pablo A.; Meessen, Patrick; Ortín, Tomás; Ramírez, Pedro F.

2018-05-01

We consider the well-known solution of the Heterotic Superstring effective action to zeroth order in α ' that describes the intersection of a fundamental string with momentum and a solitonic 5-brane and which gives a 3-charge, static, extremal, supersymmetric black hole in 5 dimensions upon dimensional reduction on T5. We compute explicitly the first-order in α ' corrections to this solution, including SU(2) Yang-Mills fields which can be used to cancel some of these corrections and we study the main properties of this α '-corrected solution: supersymmetry, values of the near-horizon and asymptotic charges, behavior under α '-corrected T-duality, value of the entropy (using Wald formula directly in 10 dimensions), existence of small black holes etc. The value obtained for the entropy agrees, within the limits of approximation, with that obtained by microscopic methods. The α ' corrections coming from Wald's formula prove crucial for this result.

Compact perturbative expressions for neutrino oscillations in matter

DOE PAGES

Denton, Peter B.; Minakata, Hisakazu; Parke, Stephen J.

2016-06-08

We further develop and extend a recent perturbative framework for neutrino oscillations in uniform matter density so that the resulting oscillation probabilities are accurate for the complete matter potential versus baseline divided by neutrino energy plane. This extension also gives the exact oscillation probabilities in vacuum for all values of baseline divided by neutrino energy. The expansion parameter used is related to the ratio of the solar to the atmosphericmore » $$\\Delta m^2$$ scales but with a unique choice of the atmospheric $$\\Delta m^2$$ such that certain first-order effects are taken into account in the zeroth-order Hamiltonian. Using a mixing matrix formulation, this framework has the exceptional feature that the neutrino oscillation probability in matter has the same structure as in vacuum, to all orders in the expansion parameter. It also contains all orders in the matter potential and $$\\sin\\theta_{13}$$. It facilitates immediate physical interpretation of the analytic results, and makes the expressions for the neutrino oscillation probabilities extremely compact and very accurate even at zeroth order in our perturbative expansion. Furthermore, the first and second order results are also given which improve the precision by approximately two or more orders of magnitude per perturbative order.« less

Transmission-line model to design matching stage for light coupling into two-dimensional photonic crystals.

PubMed

Miri, Mehdi; Khavasi, Amin; Mehrany, Khashayar; Rashidian, Bizhan

2010-01-15

The transmission-line analogy of the planar electromagnetic reflection problem is exploited to obtain a transmission-line model that can be used to design effective, robust, and wideband interference-based matching stages. The proposed model based on a new definition for a scalar impedance is obtained by using the reflection coefficient of the zeroth-order diffracted plane wave outside the photonic crystal. It is shown to be accurate for in-band applications, where the normalized frequency is low enough to ensure that the zeroth-order diffracted plane wave is the most important factor in determining the overall reflection. The frequency limitation of employing the proposed approach is explored, highly dispersive photonic crystals are considered, and wideband matching stages based on binomial impedance transformers are designed to work at the first two photonic bands.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron.

PubMed

Gaul, Konstantin; Berger, Robert

2017-07-07

A quasi-relativistic two-component approach for an efficient calculation of P,T-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron

NASA Astrophysics Data System (ADS)

Gaul, Konstantin; Berger, Robert

2017-07-01

A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

The super-NFW model: an analytic dynamical model for cold dark matter haloes and elliptical galaxies

NASA Astrophysics Data System (ADS)

Lilley, Edward J.; Evans, N. Wyn; Sanders, Jason L.

2018-05-01

An analytic galaxy model with ρ ˜ r-1 at small radii and ρ ˜ r-3.5 at large radii is presented. The asymptotic density fall-off is slower than the Hernquist model, but faster than the Navarro-Frenk-White (NFW) profile for dark matter haloes, and so in accord with recent evidence from cosmological simulations. The model provides the zeroth-order term in a biorthornomal basis function expansion, meaning that axisymmetric, triaxial, and lopsided distortions can easily be added (much like the Hernquist model itself which is the zeroth-order term of the Hernquist-Ostriker expansion). The properties of the spherical model, including analytic distribution functions which are either isotropic, radially anisotropic, or tangentially anisotropic, are discussed in some detail. The analogue of the mass-concentration relation for cosmological haloes is provided.

On optimizing the treatment of exchange perturbations

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Chipman, D. M.

1972-01-01

A method using the zeroth plus first order wave functions, obtained by optimizing the basic equation used in exchange perturbation treatments, is utilized in an attempt to determine the exact energy and wave function in the exchange process. Attempts to determine the first order perturbation solution by optimizing the sum of the first and second order energies were unsuccessful.

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

NASA Astrophysics Data System (ADS)

Fink, Reinhold F.

2009-02-01

The retaining the excitation degree (RE) partitioning [R.F. Fink, Chem. Phys. Lett. 428 (2006) 461(20 September)] is reformulated and applied to multi-reference cases with complete active space (CAS) reference wave functions. The generalised van Vleck perturbation theory is employed to set up the perturbation equations. It is demonstrated that this leads to a consistent and well defined theory which fulfils all important criteria of a generally applicable ab initio method: The theory is proven numerically and analytically to be size-consistent and invariant with respect to unitary orbital transformations within the inactive, active and virtual orbital spaces. In contrast to most previously proposed multi-reference perturbation theories the necessary condition for a proper perturbation theory to fulfil the zeroth order perturbation equation is exactly satisfied with the RE partitioning itself without additional projectors on configurational spaces. The theory is applied to several excited states of the benchmark systems CH2 , SiH2 , and NH2 , as well as to the lowest states of the carbon, nitrogen and oxygen atoms. In all cases comparisons are made with full configuration interaction results. The multi-reference (MR)-RE method is shown to provide very rapidly converging perturbation series. Energy differences between states of similar configurations converge even faster.

Entanglement entropy between virtual and real excitations in quantum electrodynamics

NASA Astrophysics Data System (ADS)

Ardenghi, Juan Sebastián

2018-05-01

The aim of this work is to introduce the entanglement entropy of real and virtual excitations of fermion and photon fields. By rewriting the generating functional of quantum electrodynamics theory as an inner product between quantum operators, it is possible to obtain quantum density operators representing the propagation of real and virtual particles. These operators are partial traces, where the degrees of freedom traced out are unobserved excitations. Then the von Neumann definition of entropy can be applied to these quantum operators and in particular, for the partial traces taken over by the internal or external degrees of freedom. A universal behavior is obtained for the entanglement entropy for different quantum fields at zeroth order in the coupling constant. In order to obtain numerical results at different orders in the perturbation expansion, the Bloch-Nordsieck model is considered, where it is shown that for some particular values of the electric charge, the von Neumann entropy increases or decreases with respect to the noninteracting case.

Optical pulling force on a magneto-dielectric Rayleigh sphere in Bessel tractor polarized beams

NASA Astrophysics Data System (ADS)

Mitri, F. G.; Li, R. X.; Yang, R. P.; Guo, L. X.; Ding, C. Y.

2016-11-01

The optical radiation force induced by Bessel (vortex) beams on a magneto-dielectric subwavelength sphere is investigated with particular emphasis on the beam polarization and order l (or topological charge). The analysis is focused on identifying the regions and some of the conditions to achieve retrograde motion of the sphere centered on the axis of wave propagation of the incident beam, or shifted off-axially. Exact non-paraxial analytical solutions are established, and computations for linear, circular, radial, azimuthal and mixed polarizations of the individual plane wave components forming the Bessel (vortex) beams by means of the angular spectrum decomposition method (ASDM) illustrate the theory with particular emphasis on the tractor (i.e. reversal) behavior of the force. This effect results in the pulling of the magneto-dielectric sphere against the forward linear momentum density flux associated with the incoming waves. Should some conditions related to the choice of the beam parameters as well as the permittivity and permeability of the sphere be met, the optical force vanishes and reverses sign. Moreover, the beam polarization is shown to affect differently the axial negative pulling force for either the zeroth- or the first-order Bessel beam. When the sphere is centered on the beam‧s axis, the axial force component is always negative for the zeroth-order Bessel beam except for the radial and azimuthal polarization configurations. Nonetheless, for the first-order Bessel beam, the axial force is negative for the radial polarization case only. Additional tractor beam effects arise when the sphere departs from the center of the beam. It is also demonstrated that the tractor beam effect arises from the force component originating from the cross-interaction between the electric and magnetic dipoles. Potential applications are in particle manipulation, optical levitation, tractor beam tweezers, and other emergent technologies using polarized Bessel beams on a small (Rayleigh) magneto-dielectric particle.

The column density distribution of hard X-ray radio galaxies

NASA Astrophysics Data System (ADS)

Panessa, F.; Bassani, L.; Landi, R.; Bazzano, A.; Dallacasa, D.; La Franca, F.; Malizia, A.; Venturi, T.; Ubertini, P.

2016-09-01

In order to investigate the role of absorption in active galactic nuclei (AGN) with jets, we have studied the column density distribution of a hard X-ray selected sample of radio galaxies, derived from the INTEGRAL/Imager on Board the Integral Satellite (IBIS) and Swift/The Burst Alert Telescope (BAT) AGN catalogues (˜7-10 per cent of the total AGN population). The 64 radio galaxies have a typical FR II radio morphology and are characterized by high 20-100 keV luminosities (from 1042 to 1046 erg s-1) and high Eddington ratios (log LBol/LEdd typically larger than ˜0.01). The observed fraction of absorbed AGN (NH > 1022 cm-2) is around 40 per cent among the total sample, and ˜75 per cent among type 2 AGN. The majority of obscured AGN are narrow-line objects, while unobscured AGN are broad-line objects, obeying to the zeroth-order predictions of unified models. A significant anti-correlation between the radio core dominance parameter and the X-ray column density is found. The observed fraction of Compton thick AGN is ˜2-3 per cent, in comparison with the 5-7 per cent found in radio-quiet hard X-ray selected AGN. We have estimated the absorption and Compton thick fractions in a hard X-ray sample containing both radio galaxies and non-radio galaxies and therefore affected by the same selection biases. No statistical significant difference was found in the absorption properties of radio galaxies and non-radio galaxies sample. In particular, the Compton thick objects are likely missing in both samples and the fraction of obscured radio galaxies appears to decrease with luminosity as observed in hard X-ray non-radio galaxies.

Force and moment rotordynamic coefficients for pump-impeller shroud surfaces

NASA Technical Reports Server (NTRS)

Childs, Dara W.

1987-01-01

Governing equations of motion are derived for a bulk-flow model of the leakage path between an impeller shroud and a pump housing. The governing equations consist of a path-momentum, a circumferential - momentum, and a continuity equation. The fluid annulus between the impeller shroud and pump housing is assumed to be circumferentially symmetric when the impeller is centered; i.e., the clearance can vary along the pump axis but does not vary in the circumferential direction. A perturbation expansion of the governing equations in the eccentricity ratio yields a set of zeroth and first-order governing equations. The zeroth-order equations define the leaking rate and the circumferential and path velocity distributions and pressure distributions for a centered impeller position. The first-order equations define the perturbations in the velocity and pressure distributions due to either a radial-displacement perturbation or a tilt perturbation of the impeller. Integration of the perturbed pressure and shear-stress distribution acting on the rotor yields the reaction forces and moments acting on the impeller face.

A two-parameter family of double-power-law biorthonormal potential-density expansions

NASA Astrophysics Data System (ADS)

Lilley, Edward J.; Sanders, Jason L.; Evans, N. Wyn

2018-07-01

We present a two-parameter family of biorthonormal double-power-law potential-density expansions. Both the potential and density are given in a closed analytic form and may be rapidly computed via recurrence relations. We show that this family encompasses all the known analytic biorthonormal expansions: the Zhao expansions (themselves generalizations of ones found earlier by Hernquist & Ostriker and by Clutton-Brock) and the recently discovered Lilley et al. expansion. Our new two-parameter family includes expansions based around many familiar spherical density profiles as zeroth-order models, including the γ models and the Jaffe model. It also contains a basis expansion that reproduces the famous Navarro-Frenk-White (NFW) profile at zeroth order. The new basis expansions have been found via a systematic methodology which has wide applications in finding other new expansions. In the process, we also uncovered a novel integral transform solution to Poisson's equation.

A two-parameter family of double-power-law biorthonormal potential-density expansions

NASA Astrophysics Data System (ADS)

Lilley, Edward J.; Sanders, Jason L.; Evans, N. Wyn

2018-05-01

We present a two-parameter family of biorthonormal double-power-law potential-density expansions. Both the potential and density are given in closed analytic form and may be rapidly computed via recurrence relations. We show that this family encompasses all the known analytic biorthonormal expansions: the Zhao expansions (themselves generalizations of ones found earlier by Hernquist & Ostriker and by Clutton-Brock) and the recently discovered Lilley et al. (2017a) expansion. Our new two-parameter family includes expansions based around many familiar spherical density profiles as zeroth-order models, including the γ models and the Jaffe model. It also contains a basis expansion that reproduces the famous Navarro-Frenk-White (NFW) profile at zeroth order. The new basis expansions have been found via a systematic methodology which has wide applications in finding other new expansions. In the process, we also uncovered a novel integral transform solution to Poisson's equation.

A two-parameter family of double-power-law biorthonormal potential-density expansions

NASA Astrophysics Data System (ADS)

Lilley, Edward J.; Sanders, Jason L.; Evans, N. Wyn

2018-05-01

We present a two-parameter family of biorthonormal double-power-law potential-density expansions. Both the potential and density are given in closed analytic form and may be rapidly computed via recurrence relations. We show that this family encompasses all the known analytic biorthonormal expansions: the Zhao expansions (themselves generalizations of ones found earlier by Hernquist & Ostriker and by Clutton-Brock) and the recently discovered Lilley et al. (2018b) expansion. Our new two-parameter family includes expansions based around many familiar spherical density profiles as zeroth-order models, including the γ models and the Jaffe model. It also contains a basis expansion that reproduces the famous Navarro-Frenk-White (NFW) profile at zeroth order. The new basis expansions have been found via a systematic methodology which has wide applications in finding other new expansions. In the process, we also uncovered a novel integral transform solution to Poisson's equation.

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

Zhang Yu; Liu Jinliang; Fan Xuliang

In this paper, the electromagnetic dispersion theory and the classic telegraph equations were combined to calculate the important parameters of the helical Blumlein pulse forming line (BPFL) of accelerator based on tape helix. In the work band of the BPFL at several hundred ns range, electromagnetic dispersion characteristics were almost determined by the zeroth harmonic. In order to testify the dispersion theory of BPFL in this paper, filling dielectrics, such as de-ionized water, transformer oil, and air were employed in the helical BPFL, respectively. Parameters such as capacitance, inductance, characteristic impedance, and pulse duration of the BPFL were calculated. Effectsmore » of dispersion on these parameters were analyzed. Circuit simulation and electromagnetic simulation were carried out to prove these parameters of BPFL filled with these three kinds of dielectrics, respectively. The accelerator system was set up, and experimental results also corresponded to the theoretical calculations. The average theoretical errors of impedances and pulse durations were 3.5% and 3.4%, respectively, which proved the electromagnetic dispersion analyses in this paper.« less

Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: Structure, energy, and nature

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

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Wang, Yi-Bo, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn

2014-03-07

Noncovalent π⋅⋅⋅π interactions between graphene and aromatic molecules have been studied by using density functional theory with empirical dispersion correction (ωB97X-D) combined with zeroth-order symmetry adapted perturbation theory (SAPT0). Excellent agreement of the interaction energies computed by means of ωB97X-D and spin component scaled (SCS) SAPT0 methods, respectively, shows great promise for the two methods in the study of the adsorption of aromatic molecules on graphene. The other important finding in this study is that, according to SCS-SAPT0 analyses, π⋅⋅⋅π interactions between graphene and aromatic molecules are largely dependent on both dispersion and electrostatic type interactions. It is also noticedmore » that π⋅⋅⋅π interactions become stronger and more dispersive (less electrostatic) upon substitution of the very electronegative fluorine atoms onto the aromatic molecules.« less

A comparison of the coupled cluster and internally contracted averaged coupled-pair functional levels of theory for the calculation of the MCH2(+) binding energies for M = Sc to Cu

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Scuseria, Gustavo E.

1992-01-01

The correlation contribution to the M-C binding energy for the MCH2(+) systems can exceed 100 kcal/mol. At the self-consistent field (SCF) level, these systems can be more than 50 kcal/mol above the fragment energies. In spite of the poor zeroth-order reference, the coupled cluster single and double excitation method with a perturbational estimate of triple excitations, CCSD(T), method is shown to provide an accurate description of these systems. The maximum difference between the CCSD(T) and internally contracted averaged coupled-pair functional binding energies is 1.5 kcal/mol for CrCH2(+), with the remaining systems agreeing to within 1.0 kcal/mol.

Optimal symmetric flight studies

NASA Technical Reports Server (NTRS)

Weston, A. R.; Menon, P. K. A.; Bilimoria, K. D.; Cliff, E. M.; Kelley, H. J.

1985-01-01

Several topics in optimal symmetric flight of airbreathing vehicles are examined. In one study, an approximation scheme designed for onboard real-time energy management of climb-dash is developed and calculations for a high-performance aircraft presented. In another, a vehicle model intermediate in complexity between energy and point-mass models is explored and some quirks in optimal flight characteristics peculiar to the model uncovered. In yet another study, energy-modelling procedures are re-examined with a view to stretching the range of validity of zeroth-order approximation by special choice of state variables. In a final study, time-fuel tradeoffs in cruise-dash are examined for the consequences of nonconvexities appearing in the classical steady cruise-dash model. Two appendices provide retrospective looks at two early publications on energy modelling and related optimal control theory.

An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibility

NASA Astrophysics Data System (ADS)

van Westen, Thijs; Oyarzún, Bernardo; Vlugt, Thijs J. H.; Gross, Joachim

2015-06-01

We develop an equation of state (EoS) for describing isotropic-nematic (IN) phase equilibria of Lennard-Jones (LJ) chain fluids. The EoS is developed by applying a second order Barker-Henderson perturbation theory to a reference fluid of hard chain molecules. The chain molecules consist of tangentially bonded spherical segments and are allowed to be fully flexible, partially flexible (rod-coil), or rigid linear. The hard-chain reference contribution to the EoS is obtained from a Vega-Lago rescaled Onsager theory. For the description of the (attractive) dispersion interactions between molecules, we adopt a segment-segment approach. We show that the perturbation contribution for describing these interactions can be divided into an "isotropic" part, which depends only implicitly on orientational ordering of molecules (through density), and an "anisotropic" part, for which an explicit dependence on orientational ordering is included (through an expansion in the nematic order parameter). The perturbation theory is used to study the effect of chain length, molecular flexibility, and attractive interactions on IN phase equilibria of pure LJ chain fluids. Theoretical results for the IN phase equilibrium of rigid linear LJ 10-mers are compared to results obtained from Monte Carlo simulations in the isobaric-isothermal (NPT) ensemble, and an expanded formulation of the Gibbs-ensemble. Our results show that the anisotropic contribution to the dispersion attractions is irrelevant for LJ chain fluids. Using the isotropic (density-dependent) contribution only (i.e., using a zeroth order expansion of the attractive Helmholtz energy contribution in the nematic order parameter), excellent agreement between theory and simulations is observed. These results suggest that an EoS contribution for describing the attractive part of the dispersion interactions in real LCs can be obtained from conventional theoretical approaches designed for isotropic fluids, such as a Perturbed-Chain Statistical Associating Fluid Theory approach.

DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline.

PubMed

Gowda, Vasantha; Laitinen, Risto S; Telkki, Ville-Veikko; Larsson, Anna-Carin; Antzutkin, Oleg N; Lantto, Perttu

2016-12-06

The molecular, crystal, and electronic structures as well as spectroscopic properties of a mononuclear heteroleptic lanthanum(iii) complex with diethyldithiocarbamate and 1,10-phenanthroline ligands (3 : 1) were studied by solid-state 13 C and 15 N cross-polarisation (CP) magic-angle-spinning (MAS) NMR, X-ray diffraction (XRD), and first principles density functional theory (DFT) calculations. A substantially different powder XRD pattern and 13 C and 15 N CP-MAS NMR spectra indicated that the title compound is not isostructural to the previously reported analogous rare earth complexes with the space group P2 1 /n. Both 13 C and 15 N CP-MAS NMR revealed the presence of six structurally different dithiocarbamate groups in the asymmetric unit cell, implying a non-centrosymmetric packing arrangement of molecules. This was supported by single-crystal X-ray crystallography showing that the title compound crystallised in the triclinic space group P1[combining macron]. In addition, the crystal structure also revealed that one of the dithiocarbamate ligands has a conformational disorder. NMR chemical shift calculations employing the periodic gauge including projector augmented wave (GIPAW) approach supported the assignment of the experimental 13 C and 15 N NMR spectra. However, the best correspondences were obtained with the structure where the atomic positions in the X-ray unit cell were optimised at the DFT level. The roles of the scalar and spin-orbit relativistic effects on NMR shielding were investigated using the zeroth-order regular approximation (ZORA) method with the outcome that already the scalar relativistic level qualitatively reproduces the experimental chemical shifts. The electronic properties of the complex were evaluated based on the results of the natural bond orbital (NBO) and topology of the electron density analyses. Overall, we apply a multidisciplinary approach acquiring comprehensive information about the solid-state structure and the metal-ligand bonding of the heteroleptic lanthanum complex.

Transient solute transport with sorption in Poiseuille flow

NASA Astrophysics Data System (ADS)

Hesse, M. A.; Zhang, L.; Wang, M.

2016-12-01

Sorption onto the wall has been observed to both increase [Lungu and Moffatt, 1982] and decrease the average solute transport velocity [Golay, 1958], relative to the mean flow velocity. Similarly, opposite conclusion have been reached for the effect of sorption on dispersion. In this work, we study transient solute transport in Poiseuille flow with sorptive boundary and initial transversely uniform distribution (linear release) to reconcile the two different views on solute transport (figure 1) with sorption. Two-dimensional simulations in figure 2 show that there is a transition from fast transport dominated by a fast-moving pulse in the middle of the channel at early times, to slow transport at late times once desorption from the walls becomes important. A set of series solutions for zeroth, first and second longitudinal moment have been derived and we show that the zeroth-order term in the solution corresponds to the slow transport in the late regime, while the first-order term corresponds to the fast transport in the early regime (figure 3). Based on the analytical solution, the time scales for early regime and late regimes of both the velocity and the dispersion coefficient have been determined for an equilibrium sorption model and a kinetic linear sorption model. Furthermore, we give approximated analytical solution when both adsorption and desorption are slow. References M.J.E. Golay. Theory of chromatography in open and coated tubular columns iwth round and rectangular cross-sections. In D.H.Desty, editor, Gas Chromatography, pages 36-53, New York, 1958. Academic Press Inc. E.M. Lungu and H.K. Moffatt. the effect of wall conductance on heat diffusion in duct flow. Journal of Engineering Mathematics, 1692 ;121-136, 1982.

Performance of a double tilted-Rowland-spectrometer on Arcus

NASA Astrophysics Data System (ADS)

Günther, Hans M.; Cheimets, P. N.; Heilmann, R. K.; Smith, R. K.

2017-08-01

Spectroscopy of soft X-rays is an extremely powerful tool to understand the physics of the hot plasma in the universe but in many cases, such as kinematic properties of stellar emission lines or weak absorption features, we have reached the limits of current instrumentation. Critical-angle transmission (CAT) gratings blaze the dispersed spectra into high orders and also offer a high throughput. We present detailed ray-traces for the Arcus mission, which promises an effective area > 0.5 m2 and resolving power > 2500 in the soft X-rays. The mirror consists of Athena-like silicon pore optics (SPOs) arranged in four petals. Each petal spans an azimuth of about 30 degrees and thus offers a point-spread function that is significantly narrower in one dimension than a full mirror would provide. The four channels are split into two pairs, where each pair has its own optical axis. For each pair, CAT gratings are arranged on a tilted Rowland torus and the two separate tori are positioned to overlap in such a way that the dispersed spectra from both pairs can be imaged onto a common set of CCD detectors, while at the same time keeping the requirement of the spectroscopic focus. Our ray-traces show that a set of 16 CCDs is sufficient to cover both zeroths orders and over 90% of the dispersed signal. We study the impact of misalignment, finite size of components, and spacecraft jitter on the spectral resolution and effective area and prove that the design achieves R > 4000 even in the presence of these non-ideal effects.

Relations for lipid bilayers. Connection of electron density profiles to other structural quantities.

PubMed Central

Nagle, J F; Wiener, M C

1989-01-01

Three relations are derived that connect low angle diffraction/scattering results obtained from lipid bilayers to other structural quantities of interest. The first relates the area along the surface of the bilayer, the measured specific volume, and the zeroth order structure factor, F(0). The second relates the size of the trough in the center of the electron density profile, the volume of the terminal methyl groups, and the volume of the methylene groups in the fatty acid chains. The third relates the size of the headgroup electron density peak, the volume of the headgroup, and the volumes of water and hydrocarbon in the headgroup region. These relations, which are easily modified for neutron diffraction, are useful for obtaining structural quantities from electron density profiles obtained by fitting model profiles to measured low angle x-ray intensities. PMID:2713444

Cylinder and metal grating polarization beam splitter

NASA Astrophysics Data System (ADS)

Yang, Junbo; Xu, Suzhi

2017-08-01

We propose a novel and compact metal grating polarization beam splitter (PBS) based on its different reflected and transmitted orders. The metal grating exhibits a broadband high reflectivity and polarization dependence. The rigorous coupled wave analysis is used to calculate the reflectivity and the transmitting spectra and optimize the structure parameters to realize the broadband PBS. The finite-element method is used to calculate the field distribution. The characteristics of the broadband high reflectivity, transmitting and the polarization dependence are investigated including wavelength, period, refractive index and the radius of circle grating. When grating period d = 400 nm, incident wavelength λ = 441 nm, incident angle θ = 60° and radius of circle d/5, then the zeroth reflection order R0 = 0.35 and the transmission zeroth order T0 = 0.08 for TE polarization, however, T0 = 0.34 and R0 = 0.01 for TM mode. The simple fabrication method involves only single etch step and good compatibility with complementary metal oxide semiconductor technology. PBS designed here is particularly suited for optical communication and optical information processing.

Construction of all N=4 conformal supergravities.

PubMed

Butter, Daniel; Ciceri, Franz; de Wit, Bernard; Sahoo, Bindusar

2017-02-24

All N=4 conformal supergravities in four space-time dimensions are constructed. These are the only N=4 supergravity theories whose actions are invariant under off-shell supersymmetry. They are encoded in terms of a holomorphic function that is homogeneous of zeroth degree in scalar fields that parametrize an SU(1,1)/U(1) coset space. When this function equals a constant the Lagrangian is invariant under continuous SU(1,1) transformations. The construction of these higher-derivative invariants also opens the door to various applications for nonconformal theories.

Real-time approximate optimal guidance laws for the advanced launch system

NASA Technical Reports Server (NTRS)

Speyer, Jason L.; Feeley, Timothy; Hull, David G.

1989-01-01

An approach to optimal ascent guidance for a launch vehicle is developed using an expansion technique. The problem is to maximize the payload put into orbit subject to the equations of motion of a rocket over a rotating spherical earth. It is assumed that the thrust and gravitational forces dominate over the aerodynamic forces. It is shown that these forces can be separated by a small parameter epsilon, where epsilon is the ratio of the atmospheric scale height to the radius of the earth. The Hamilton-Jacobi-Bellman or dynamic programming equation is expanded in a series where the zeroth-order term (epsilon = 0) can be obtained in closed form. The zeroth-order problem is that of putting maximum payload into orbit subject to the equations of motion of a rocket in a vacuum over a flat earth. The neglected inertial and aerodynamic terms are included in higher order terms of the expansion, which are determined from the solution of first-order linear partial differential equations requiring only quadrature integrations. These quadrature integrations can be performed rapidly, so that real-time approximate optimization can be used to construct the launch guidance law.

Diagrammatic expansion for positive density-response spectra: Application to the electron gas

NASA Astrophysics Data System (ADS)

Uimonen, A.-M.; Stefanucci, G.; Pavlyukh, Y.; van Leeuwen, R.

2015-03-01

In a recent paper [Phys. Rev. B 90, 115134 (2014), 10.1103/PhysRevB.90.115134] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density-response function. We write the generic diagram for the density-response spectrum as the sum of "partitions." In a partition the original diagram is evaluated using time-ordered Green's functions on the left half of the diagram, antitime-ordered Green's functions on the right half of the diagram, and lesser or greater Green's function gluing the two halves. As there exists more than one way to cut a diagram in two halves, to every diagram corresponds more than one partition. We recognize that the most convenient diagrammatic objects for constructing a theory of positive spectra are the half-diagrams. Diagrammatic approximations obtained by summing the squares of half-diagrams do indeed correspond to a combination of partitions which, by construction, yield a positive spectrum. We develop the theory using bare Green's functions and subsequently extend it to dressed Green's functions. We further prove a connection between the positivity of the spectral function and the analytic properties of the polarizability. The general theory is illustrated with several examples and then applied to solve the long-standing problem of including vertex corrections without altering the positivity of the spectrum. In fact already the first-order vertex diagram, relevant to the study of gradient expansion, Friedel oscillations, etc., leads to spectra which are negative in certain frequency domain. We find that the simplest approximation to cure this deficiency is given by the sum of the zeroth-order bubble diagram, the first-order vertex diagram, and a partition of the second-order ladder diagram. We evaluate this approximation in the three-dimensional homogeneous electron gas and show the positivity of the spectrum for all frequencies and densities.

Design of experiments for zeroth and first-order reaction rates.

PubMed

Amo-Salas, Mariano; Martín-Martín, Raúl; Rodríguez-Aragón, Licesio J

2014-09-01

This work presents optimum designs for reaction rates experiments. In these experiments, time at which observations are to be made and temperatures at which reactions are to be run need to be designed. Observations are performed along time under isothermal conditions. Each experiment needs a fixed temperature and so the reaction can be measured at the designed times. For these observations under isothermal conditions over the same reaction a correlation structure has been considered. D-optimum designs are the aim of our work for zeroth and first-order reaction rates. Temperatures for the isothermal experiments and observation times, to obtain the most accurate estimates of the unknown parameters, are provided in these designs. D-optimum designs for a single observation in each isothermal experiment or for several correlated observations have been obtained. Robustness of the optimum designs for ranges of the correlation parameter and comparisons of the information gathered by different designs are also shown. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stress stiffening and approximate equations in flexible multibody dynamics

NASA Technical Reports Server (NTRS)

Padilla, Carlos E.; Vonflotow, Andreas H.

1993-01-01

A useful model for open chains of flexible bodies undergoing large rigid body motions, but small elastic deformations, is one in which the equations of motion are linearized in the small elastic deformations and deformation rates. For slow rigid body motions, the correctly linearized, or consistent, set of equations can be compared to prematurely linearized, or inconsistent, equations and to 'oversimplified,' or ruthless, equations through the use of open loop dynamic simulations. It has been shown that the inconsistent model should never be used, while the ruthless model should be used whenever possible. The consistent and inconsistent models differ by stress stiffening terms. These are due to zeroth-order stresses effecting virtual work via nonlinear strain-displacement terms. In this paper we examine in detail the nature of these stress stiffening terms and conclude that they are significant only when the associated zeroth-order stresses approach 'buckling' stresses. Finally it is emphasized that when the stress stiffening terms are negligible the ruthlessly linearized equations should be used.

Test-particle simulations in increasingly strong turbulence

NASA Technical Reports Server (NTRS)

Pontius, D. H., Jr.; Gray, P. C.; Matthaeus, W. H.

1995-01-01

Quasi-linear theory supposes that the energy in resonant fluctuations is small compared to that in the mean magnetic field. This is evident in the fact that the zeroth-order particle trajectories are helices about a mean field B(sub o) that is spatially uniform over many correlation lengths. However, in the solar wind it is often the case that the fluctuating part of the field is comparable in magnitude to the mean part. It is generally expected that quasi-linear theory remains viable for particles that are in resonance with a region of the fluctuation spectrum having only small energy density, but even so, care must be taken when comparing simulations to theoretical predictions. We have performed a series of test-particle simulations to explore the evolution of ion distributions in turbulent situations with varying levels of magnetic fluctuations. As delta-B/B(sub o) is increased the distinctions among absolute pitch angle (defined relative to B(sub o)), local pitch angle (defined relative to B(x)), and magnetic moment become important, some of them exhibiting periodic sloshing unrelated to the nonadiabatic processes of interest. Comparing and contrasting the various runs illustrates the phenomena that must be considered when the premise underlying quasi-linear theory are relaxed.

A general theory of interference fringes in x-ray phase grating imaging.

PubMed

Yan, Aimin; Wu, Xizeng; Liu, Hong

2015-06-01

The authors note that the concept of the Talbot self-image distance in x-ray phase grating interferometry is indeed not well defined for polychromatic x-rays, because both the grating phase shift and the fractional Talbot distances are all x-ray wavelength-dependent. For x-ray interferometry optimization, there is a need for a quantitative theory that is able to predict if a good intensity modulation is attainable at a given grating-to-detector distance. In this work, the authors set out to meet this need. In order to apply Fourier analysis directly to the intensity fringe patterns of two-dimensional and one-dimensional phase grating interferometers, the authors start their derivation from a general phase space theory of x-ray phase-contrast imaging. Unlike previous Fourier analyses, the authors evolved the Wigner distribution to obtain closed-form expressions of the Fourier coefficients of the intensity fringes for any grating-to-detector distance, even if it is not a fractional Talbot distance. The developed theory determines the visibility of any diffraction order as a function of the grating-to-detector distance, the phase shift of the grating, and the x-ray spectrum. The authors demonstrate that the visibilities of diffraction orders can serve as the indicators of the underlying interference intensity modulation. Applying the theory to the conventional and inverse geometry configurations of single-grating interferometers, the authors demonstrated that the proposed theory provides a quantitative tool for the grating interferometer optimization with or without the Talbot-distance constraints. In this work, the authors developed a novel theory of the interference intensity fringes in phase grating x-ray interferometry. This theory provides a quantitative tool in design optimization of phase grating x-ray interferometers.

Phase-shifting point diffraction interferometer grating designs

DOEpatents

Naulleau, Patrick; Goldberg, Kenneth Alan; Tejnil, Edita

2001-01-01

In a phase-shifting point diffraction interferometer, by sending the zeroth-order diffraction to the reference pinhole of the mask and the first-order diffraction to the test beam window of the mask, the test and reference beam intensities can be balanced and the fringe contrast improved. Additionally, using a duty cycle of the diffraction grating other than 50%, the fringe contrast can also be improved.

Broadband mode conversion via gradient index metamaterials

PubMed Central

Wang, HaiXiao; Xu, YaDong; Genevet, Patrice; Jiang, Jian-Hua; Chen, HuanYang

2016-01-01

We propose a design for broadband waveguide mode conversion based on gradient index metamaterials (GIMs). Numerical simulations demonstrate that the zeroth order of transverse magnetic mode or the first order of transverse electric mode (TM0/TE1) can be converted into the first order of transverse magnetic mode or the second order of transverse electric mode (TM1/TE2) for a broadband of frequencies. As an application, an asymmetric propagation is achieved by integrating zero index metamaterials inside the GIM waveguide. PMID:27098456

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

PubMed Central

Wolters, Lando P; Bickelhaupt, F Matthias

2012-01-01

We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A− and the analogous hydrogen-bonded complexes DH⋅⋅⋅A− (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stability can be inferred over a large range of systems. The main objective was to achieve a detailed understanding of the nature of halogen bonds, how they resemble, and also how they differ from, the better understood hydrogen bonds. Thus, we present an accurate physical model of the halogen bond based on quantitative Kohn–Sham molecular orbital (MO) theory, energy decomposition analyses (EDA) and Voronoi deformation density (VDD) analyses of the charge distribution. It appears that the halogen bond in DX⋅⋅⋅A− arises not only from classical electrostatic attraction but also receives substantial stabilization from HOMO–LUMO interactions between the lone pair of A− and the σ* orbital of D–X. PMID:24551497

Electron acceleration by an obliquely propagating electromagnetic wave in the regime of validity of the Fokker-Planck-Kolmogorov approach

NASA Technical Reports Server (NTRS)

Hizanidis, Kyriakos; Vlahos, L.; Polymilis, C.

1989-01-01

The relativistic motion of an ensemble of electrons in an intense monochromatic electromagnetic wave propagating obliquely in a uniform external magnetic field is studied. The problem is formulated from the viewpoint of Hamiltonian theory and the Fokker-Planck-Kolmogorov approach analyzed by Hizanidis (1989), leading to a one-dimensional diffusive acceleration along paths of constant zeroth-order generalized Hamiltonian. For values of the wave amplitude and the propagating angle inside the analytically predicted stochastic region, the numerical results suggest that the diffusion probes proceeds in stages. In the first stage, the electrons are accelerated to relatively high energies by sampling the first few overlapping resonances one by one. During that stage, the ensemble-average square deviation of the variable involved scales quadratically with time. During the second stage, they scale linearly with time. For much longer times, deviation from linear scaling slowly sets in.

NATURAL GRADIENT EXPERIMENT ON SOLUTE TRANSPORT IN A SAND AQUIFER. 2. SPATIAL MOMENTS AND THE ADVECTION AND DISPERSION OF NONREACTIVE TRACERS

EPA Science Inventory

The three-dimensional movement of a tracer plume containing bromide and chloride is investigated using the data base from a large-scale natural gradient field experiment on groundwater solute transport. The analysis focuses on the zeroth-, first-, and second-order spatial moments...

Combustion Instability in Solid Propellant Rockets

DTIC Science & Technology

1989-03-21

adverse pressure gradients may arise. As suggested in Figure 5.1, the volume behind a submerged nozzle is especially likely to exhibit recircu- lation...ranges of interest. Therefore, the axial vortical velocity is governed to zeroth order in the mean flow Mach number by auz a2 2 U b+ Mbr -&r2 +O(Mb

Steady Secondary Flows Generated by Periodic Compression and Expansion of an Ideal Gas in a Pulse Tube

NASA Technical Reports Server (NTRS)

Lee, Jeffrey M.

1999-01-01

This study establishes a consistent set of differential equations for use in describing the steady secondary flows generated by periodic compression and expansion of an ideal gas in pulse tubes. Also considered is heat transfer between the gas and the tube wall of finite thickness. A small-amplitude series expansion solution in the inverse Strouhal number is proposed for the two-dimensional axisymmetric mass, momentum and energy equations. The anelastic approach applies when shock and acoustic energies are small compared with the energy needed to compress and expand the gas. An analytic solution to the ordered series is obtained in the strong temperature limit where the zeroth-order temperature is constant. The solution shows steady velocities increase linearly for small Valensi number and can be of order I for large Valensi number. A conversion of steady work flow to heat flow occurs whenever temperature, velocity or phase angle gradients are present. Steady enthalpy flow is reduced by heat transfer and is scaled by the Prandtl times Valensi numbers. Particle velocities from a smoke-wire experiment were compared with predictions for the basic and orifice pulse tube configurations. The theory accurately predicted the observed steady streaming.

The origin of and conditions for clustering in fluids with competing interactions

NASA Astrophysics Data System (ADS)

Jadrich, Ryan; Bollinger, Jonathan; Truskett, Thomas

2015-03-01

Fluids with competing short-range attractions and long-range repulsions exhibit a rich phase behavior characterized by intermediate range order (IRO), as quantified via the static structure factor. This phase behavior includes cluster formation depending upon density-controlled packing effects and the magnitude and range of the attractive and repulsive interactions. Such model systems mimic (to zeroth order) screened, charge-stabilized, aqueous colloidal dispersions of, e.g., proteins. We employ molecular dynamics simulations and integral equation theory to elucidate a more fundamental microscopic explanation for IRO-driven clustering. A simple criterion is identified that indicates when dynamic, amorphous clustering emerges in a polydisperse system, namely when the Ornstein-Zernike thermal correlation length in the system exceeds the repulsive potential tail range. Remarkably, this criterion also appears tightly correlated to crystalline cluster formation in a monodisperse system. Our new gauge is compared to another phenomenological condition for clustering which is when the IRO peak magnitude exceeds ~ 2.7. Ramifications of crystalline versus amorphous clustering are discussed and potential ways of using our new measure in experiment are put forward.

Sixth-order wave aberration theory of ultrawide-angle optical systems.

PubMed

Lu, Lijun; Cao, Yiqing

2017-10-20

In this paper, we develop sixth-order wave aberration theory of ultrawide-angle optical systems like fisheye lenses. Based on the concept and approach to develop wave aberration theory of plane-symmetric optical systems, we first derive the sixth-order intrinsic wave aberrations and the fifth-order ray aberrations; second, we present a method to calculate the pupil aberration of such kind of optical systems to develop the extrinsic aberrations; third, the relation of aperture-ray coordinates between adjacent optical surfaces is fitted with the second-order polynomial to improve the calculation accuracy of the wave aberrations of a fisheye lens with a large acceptance aperture. Finally, the resultant aberration expressions are applied to calculate the aberrations of two design examples of fisheye lenses; the calculation results are compared with the ray-tracing ones with Zemax software to validate the aberration expressions.

Designing optimal nanofocusing with a gradient hyperlens

NASA Astrophysics Data System (ADS)

Shen, Lian; Prokopeva, Ludmila J.; Chen, Hongsheng; Kildishev, Alexander V.

2017-11-01

We report the design of a high-throughput gradient hyperbolic lenslet built with real-life materials and capable of focusing a beam into a deep sub-wavelength spot of λ/23. This efficient design is achieved through high-order transformation optics and circular effective-medium theory (CEMT), which are used to engineer the radially varying anisotropic artificial material based on the thin alternating cylindrical metal and dielectric layers. The radial gradient of the effective anisotropic optical constants allows for matching the impedances at the input and output interfaces, drastically improving the throughput of the lenslet. However, it is the use of the zeroth-order CEMT that enables the practical realization of a gradient hyperlens with realistic materials. To illustrate the importance of using the CEMT versus the conventional planar effective-medium theory (PEMT) for cylindrical anisotropic systems, such as our hyperlens, both the CEMT and PEMT are adopted to design gradient hyperlenses with the same materials and order of elemental layers. The CEMT- and PEMT-based designs show similar performance if the number of metal-dielectric binary layers is sufficiently large (9+ pairs) and if the layers are sufficiently thin. However, for the manufacturable lenses with realistic numbers of layers (e.g. five pairs) and thicknesses, the performance of the CEMT design continues to be practical, whereas the PEMT-based design stops working altogether. The accurate design of transformation optics-based layered cylindrical devices enabled by CEMT allow for a new class of robustly manufacturable nanophotonic systems, even with relatively thick layers of real-life materials.

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Cremer, Dieter

2004-12-01

For the first time, the nuclear magnetic resonance (NMR) spin-spin coupling mechanism is decomposed into one-electron and electron-electron interaction contributions to demonstrate that spin-information transport between different orbitals is not exclusively an electron-exchange phenomenon. This is done using coupled perturbed density-functional theory in conjunction with the recently developed J-OC-PSP [=J-OC-OC-PSP: Decomposition of J into orbital contributions using orbital currents and partial spin polarization)] method. One-orbital contributions comprise Ramsey response and self-exchange effects and the two-orbital contributions describe first-order delocalization and steric exchange. The two-orbital effects can be characterized as external orbital, echo, and spin transport contributions. A relationship of these electronic effects to zeroth-order orbital theory is demonstrated and their sign and magnitude predicted using simple models and graphical representations of first order orbitals. In the case of methane the two NMR spin-spin coupling constants result from totally different Fermi contact coupling mechanisms. 1J(C,H) is the result of the Ramsey response and the self-exchange of the bond orbital diminished by external first-order delocalization external one-orbital effects whereas 2J(H,H) spin-spin coupling is almost exclusively mitigated by a two-orbital steric exchange effect. From this analysis, a series of prediction can be made how geometrical deformations, electron lone pairs, and substituent effects lead to a change in the values of 1J(C,H) and 2J(H,H), respectively, for hydrocarbons.

Zeroth Law, Entropy, Equilibrium, and All That

NASA Astrophysics Data System (ADS)

Canagaratna, Sebastian G.

2008-05-01

The place of the zeroth law in the teaching of thermodynamics is examined in the context of the recent discussion by Gislason and Craig of some problems involving the establishment of thermal equilibrium. The concept of thermal equilibrium is introduced through the zeroth law. The relation between the zeroth law and the second law in the traditional approach to thermodynamics is discussed. It is shown that the traditional approach does not need to appeal to the second law to solve with rigor the type of problems discussed by Gislason and Craig: in problems not involving chemical reaction, the zeroth law and the condition for mechanical equilibrium, complemented by the first law and any necessary equations of state, are sufficient to determine the final state. We have to invoke the second law only if we wish to calculate the change of entropy. Since most students are exposed to a traditional approach to thermodynamics, the examples of Gislason and Craig are re-examined in terms of the traditional formulation. The maximization of the entropy in the final state can be verified in the traditional approach quite directly by the use of the fundamental equations of thermodynamics. This approach uses relatively simple mathematics in as general a setting as possible.

Accreting binary population synthesis and feedback prescriptions

NASA Astrophysics Data System (ADS)

Fragos, Tassos

2016-04-01

Studies of extagalactic X-ray binary populations have shown that the characteristics of these populations depend strongly on the characteristics of the host galaxy's parent stellar population (e.g. star-formation history and metallicity). These dependencies not only make X-ray binaries promising for aiding in the measurement of galaxy properties themselves, but they also have important astrophysical and cosmological implications. For example, due to the relatively young stellar ages and primordial metallicities in the early Universe (z > 3), it is predicted that X-ray binaries were more luminous than today. The more energetic X-ray photons, because of their long mean-free paths, can escape the galaxies where they are produced, and interact at long distances with the intergalactic medium. This could result in a smoother spatial distribution of ionized regions, and more importantly in an overall warmer intergalactic medium. The energetic X-ray photons emitted from X-ray binaries dominate the X-ray radiation field over active galactic nuclei at z > 6 - 8, and hence Χ-ray binary feedback can be a non-negligible contributor to the heating and reionization of the inter-galactic medium in the early universe. The spectral energy distribution shape of the XRB emission does not change significantly with redshift, suggesting that the same XRB subpopulation, namely black-hole XRBs in the high-soft state, dominates the cumulative emission at all times. On the contrary, the normalization of the spectral energy distribution does evolve with redshift. To zeroth order, this evolution is driven by the cosmic star-formation rate evolution. However, the metallicity evolution of the universe and the mean stellar population age are two important factors that affect the X-ray emission from high-mass and low-mass XRBs, respectively. In this talk, I will review recent studies on the potential feedback from accreting binary populations in galactic and cosmological scales. Furthermore, I will discuss which are the next steps towards a more physically realisitc modelling of accreting compact object populations in the early Universe.

Rotordynamic coefficients for stepped labyrinth gas seals

NASA Technical Reports Server (NTRS)

Scharrer, Joseph K.

1989-01-01

The basic equations are derived for compressible flow in a stepped labyrinth gas seal. The flow is assumed to be completely turbulent in the circumferential direction where the friction factor is determined by the Blasius relation. Linearized zeroth and first-order perturbation equations are developed for small motion about a centered position by an expansion in the eccentricity ratio. The zeroth-order pressure distribution is found by satisfying the leakage equation while the circumferential velocity distribution is determined by satisfying the momentum equations. The first order equations are solved by a separation of variables solution. Integration of the resultant pressure distribution along and around the seal defines the reaction force developed by the seal and the corresponding dynamic coefficients. The results of this analysis are presented in the form of a parametric study, since there are no known experimental data for the rotordynamic coefficients of stepped labyrinth gas seals. The parametric study investigates the relative rotordynamic stability of convergent, straight and divergent stepped labyrinth gas seals. The results show that, generally, the divergent seal is more stable, rotordynamically, than the straight or convergent seals. The results also show that the teeth-on-stator seals are not always more stable, rotordynamically, then the teeth-on-rotor seals as was shown by experiment by Childs and Scharrer (1986b) for a 15 tooth seal.

Asymptotic, multigroup flux reconstruction and consistent discontinuity factors

DOE PAGES

Trahan, Travis J.; Larsen, Edward W.

2015-05-12

Recent theoretical work has led to an asymptotically derived expression for reconstructing the neutron flux from lattice functions and multigroup diffusion solutions. The leading-order asymptotic term is the standard expression for flux reconstruction, i.e., it is the product of a shape function, obtained through a lattice calculation, and the multigroup diffusion solution. The first-order asymptotic correction term is significant only where the gradient of the diffusion solution is not small. Inclusion of this first-order correction term can significantly improve the accuracy of the reconstructed flux. One may define discontinuity factors (DFs) to make certain angular moments of the reconstructed fluxmore » continuous across interfaces between assemblies in 1-D. Indeed, the standard assembly discontinuity factors make the zeroth moment (scalar flux) of the reconstructed flux continuous. The inclusion of the correction term in the flux reconstruction provides an additional degree of freedom that can be used to make two angular moments of the reconstructed flux continuous across interfaces by using current DFs in addition to flux DFs. Thus, numerical results demonstrate that using flux and current DFs together can be more accurate than using only flux DFs, and that making the second angular moment continuous can be more accurate than making the zeroth moment continuous.« less

Multiple Quantum Coherences (MQ) NMR and Entanglement Dynamics in the Mixed-Three-Spin XXX Heisenberg Model with Single-Ion Anisotropy

NASA Astrophysics Data System (ADS)

Hamid, Arian Zad

2016-12-01

We analytically investigate Multiple Quantum (MQ) NMR dynamics in a mixed-three-spin (1/2,1,1/2) system with XXX Heisenberg model at the front of an external homogeneous magnetic field B. A single-ion anisotropy property ζ is considered for the spin-1. The intensities dependence of MQ NMR coherences on their orders (zeroth and second orders) for two pairs of spins (1,1/2) and (1/2,1/2) of the favorite tripartite system are obtained. It is also investigated dynamics of the pairwise quantum entanglement for the bipartite (sub)systems (1,1/2) and (1/2,1/2) permanently coupled by, respectively, coupling constants J}1 and J}2, by means of concurrence and fidelity. Then, some straightforward comparisons are done between these quantities and the intensities of MQ NMR coherences and ultimately some interesting results are reported. We also show that the time evolution of MQ coherences based on the reduced density matrix of the pair spins (1,1/2) is closely connected with the dynamics of the pairwise entanglement. Finally, we prove that one can introduce MQ coherence of the zeroth order corresponds to the pair spins (1,1/2) as an entanglement witness at some special time intervals.

Kinematics, structural mechanics, and design of origami structures with smooth folds

NASA Astrophysics Data System (ADS)

Peraza Hernandez, Edwin Alexander

Origami provides novel approaches to the fabrication, assembly, and functionality of engineering structures in various fields such as aerospace, robotics, etc. With the increase in complexity of the geometry and materials for origami structures that provide engineering utility, computational models and design methods for such structures have become essential. Currently available models and design methods for origami structures are generally limited to the idealization of the folds as creases of zeroth-order geometric continuity. Such an idealization is not proper for origami structures having non-negligible thickness or maximum curvature at the folds restricted by material limitations. Thus, for general structures, creased folds of merely zeroth-order geometric continuity are not appropriate representations of structural response and a new approach is needed. The first contribution of this dissertation is a model for the kinematics of origami structures having realistic folds of non-zero surface area and exhibiting higher-order geometric continuity, here termed smooth folds. The geometry of the smooth folds and the constraints on their associated kinematic variables are presented. A numerical implementation of the model allowing for kinematic simulation of structures having arbitrary fold patterns is also described. Examples illustrating the capability of the model to capture realistic structural folding response are provided. Subsequently, a method for solving the origami design problem of determining the geometry of a single planar sheet and its pattern of smooth folds that morphs into a given three-dimensional goal shape, discretized as a polygonal mesh, is presented. The design parameterization of the planar sheet and the constraints that allow for a valid pattern of smooth folds and approximation of the goal shape in a known folded configuration are presented. Various testing examples considering goal shapes of diverse geometries are provided. Afterwards, a model for the structural mechanics of origami continuum bodies with smooth folds is presented. Such a model entails the integration of the presented kinematic model and existing plate theories in order to obtain a structural representation for folds having non-zero thickness and comprised of arbitrary materials. The model is validated against finite element analysis. The last contribution addresses the design and analysis of active material-based self-folding structures that morph via simultaneous folding towards a given three-dimensional goal shape starting from a planar configuration. Implementation examples including shape memory alloy (SMA)-based self-folding structures are provided.

A critical analysis of some popular methods for the discretisation of the gradient operator in finite volume methods

NASA Astrophysics Data System (ADS)

Syrakos, Alexandros; Varchanis, Stylianos; Dimakopoulos, Yannis; Goulas, Apostolos; Tsamopoulos, John

2017-12-01

Finite volume methods (FVMs) constitute a popular class of methods for the numerical simulation of fluid flows. Among the various components of these methods, the discretisation of the gradient operator has received less attention despite its fundamental importance with regards to the accuracy of the FVM. The most popular gradient schemes are the divergence theorem (DT) (or Green-Gauss) scheme and the least-squares (LS) scheme. Both are widely believed to be second-order accurate, but the present study shows that in fact the common variant of the DT gradient is second-order accurate only on structured meshes whereas it is zeroth-order accurate on general unstructured meshes, and the LS gradient is second-order and first-order accurate, respectively. This is explained through a theoretical analysis and is confirmed by numerical tests. The schemes are then used within a FVM to solve a simple diffusion equation on unstructured grids generated by several methods; the results reveal that the zeroth-order accuracy of the DT gradient is inherited by the FVM as a whole, and the discretisation error does not decrease with grid refinement. On the other hand, use of the LS gradient leads to second-order accurate results, as does the use of alternative, consistent, DT gradient schemes, including a new iterative scheme that makes the common DT gradient consistent at almost no extra cost. The numerical tests are performed using both an in-house code and the popular public domain partial differential equation solver OpenFOAM.

Interrelating the breakage and composition of mined and drill core coal

NASA Astrophysics Data System (ADS)

Wilson, Terril Edward

Particle size distribution of coal is important if the coal is to be beneficiated, or if a coal sales contract includes particle size specifications. An exploration bore core sample of coal ought to be reduced from its original cylindrical form to a particle size distribution and particle composition that reflects, insofar as possible, a process stream of raw coal it represents. Often, coal cores are reduced with a laboratory crushing machine, the product of which does not match the raw coal size distribution. This study proceeds from work in coal bore core reduction by Australian investigators. In this study, as differentiated from the Australian work, drop-shatter impact breakage followed by dry batch tumbling in steel cylinder rotated about its transverse axis are employed to characterize the core material in terms of first-order and zeroth-order breakage rate constants, which are indices of the propensity of the coal to degrade during excavation and handling. Initial drop-shatter and dry tumbling calibrations were done with synthetic cores composed of controlled low-strength concrete incorporating fly ash (as a partial substitute for Portland cement) in order to reduce material variables and conserve difficult-to-obtain coal cores. Cores of three different coalbeds--Illinois No. 6, Upper Freeport, and Pocahontas No. 5 were subjected to drop-shatter and dry batch tumbling tests to determine breakage response. First-order breakage, characterized by a first-order breakage index for each coal, occurred in the drop-shatter tests. First- and zeroth-order breakage occurred in dry batch tumbling; disappearance of coarse particles and creation of fine particles occurred in a systematic way that could be represented mathematically. Certain of the coal cores available for testing were dry and friable. Comparison of coal preparation plant feed with a crushed bore core and a bore core prepared by drop-shatter and tumbling (all from the same Illinois No.6 coal mining property) indicated that the size distribution and size fraction composition of the drop-shattered/tumbled core more closely resembled the plant feed than the crushed core. An attempt to determine breakage parameters (to allow use of selection and breakage functions and population balance models in the description of bore core size reduction) was initiated. Rank determination of the three coal types was done, indicating that higher rank associates with higher breakage propensity. The two step procedure of drop-shatter and dry batch tumbling simulates the first-order (volume breakage) and zeroth-order (abrasion of particle surfaces) that occur in excavation and handling operations, and is appropriate for drill core reduction prior to laboratory analysis.

The Detection of Circumnuclear X-Ray Emission from the Seyfert Galaxy NGC 3516

NASA Technical Reports Server (NTRS)

George, I. M.; Turner, T. J.; Netzer, H.; Kraemer, S. B.; Ruiz, J.; Chelouche, D.; Crenshaw, D. M.; Yaqoob, T.; Nandra, K.; Mushotzky, R. F.;

Optical diffraction by ordered 2D arrays of silica microspheres

NASA Astrophysics Data System (ADS)

Shcherbakov, A. A.; Shavdina, O.; Tishchenko, A. V.; Veillas, C.; Verrier, I.; Dellea, O.; Jourlin, Y.

2017-03-01

The article presents experimental and theoretical studies of angular dependent diffraction properties of 2D monolayer arrays of silica microspheres. High-quality large area defect-free monolayers of 1 μm diameter silica microspheres were deposited by the Langmuir-Blodgett technique under an accurate optical control. Measured angular dependencies of zeroth and one of the first order diffraction efficiencies produced by deposited samples were simulated by the rigorous Generalized Source Method taking into account particle size dispersion and lattice nonideality.

Singular perturbation and time scale approaches in discrete control systems

NASA Technical Reports Server (NTRS)

Naidu, D. S.; Price, D. B.

1988-01-01

After considering a singularly perturbed discrete control system, a singular perturbation approach is used to obtain outer and correction subsystems. A time scale approach is then applied via block diagonalization transformations to decouple the system into slow and fast subsystems. To a zeroth-order approximation, the singular perturbation and time-scale approaches are found to yield equivalent results.

Quantum theory for 1D X-ray free electron laser

DOE PAGES

Anisimov, Petr Mikhaylovich

2017-09-19

Classical 1D X-ray Free Electron Laser (X-ray FEL) theory has stood the test of time by guiding FEL design and development prior to any full-scale analysis. Future X-ray FELs and inverse-Compton sources, where photon recoil approaches an electron energy spread value, push the classical theory to its limits of applicability. After substantial efforts by the community to find what those limits are, there is no universally agreed upon quantum approach to design and development of future X-ray sources. We offer a new approach to formulate the quantum theory for 1D X-ray FELs that has an obvious connection to the classicalmore » theory, which allows for immediate transfer of knowledge between the two regimes. In conclusion, we exploit this connection in order to draw quantum mechanical conclusions about the quantum nature of electrons and generated radiation in terms of FEL variables.« less

Quantum theory for 1D X-ray free electron laser

NASA Astrophysics Data System (ADS)

Anisimov, Petr M.

2018-06-01

Classical 1D X-ray Free Electron Laser (X-ray FEL) theory has stood the test of time by guiding FEL design and development prior to any full-scale analysis. Future X-ray FELs and inverse-Compton sources, where photon recoil approaches an electron energy spread value, push the classical theory to its limits of applicability. After substantial efforts by the community to find what those limits are, there is no universally agreed upon quantum approach to design and development of future X-ray sources. We offer a new approach to formulate the quantum theory for 1D X-ray FELs that has an obvious connection to the classical theory, which allows for immediate transfer of knowledge between the two regimes. We exploit this connection in order to draw quantum mechanical conclusions about the quantum nature of electrons and generated radiation in terms of FEL variables.

Inferring regional vertical crustal velocities from averaged relative sea level trends: A proof of concept

NASA Astrophysics Data System (ADS)

Bâki Iz, H.; Shum, C. K.; Zhang, C.; Kuo, C. Y.

2017-11-01

We report the design of a high-throughput gradient hyperbolic lenslet built with real-life materials and capable of focusing a beam into a deep sub-wavelength spot of λ/23. This efficient design is achieved through high-order transformation optics and circular effective-medium theory (CEMT), which are used to engineer the radially varying anisotropic artificial material based on the thin alternating cylindrical metal and dielectric layers. The radial gradient of the effective anisotropic optical constants allows for matching the impedances at the input and output interfaces, drastically improving the throughput of the lenslet. However, it is the use of the zeroth-order CEMT that enables the practical realization of a gradient hyperlens with realistic materials. To illustrate the importance of using the CEMT versus the conventional planar effective-medium theory (PEMT) for cylindrical anisotropic systems, such as our hyperlens, both the CEMT and PEMT are adopted to design gradient hyperlenses with the same materials and order of elemental layers. The CEMT- and PEMT-based designs show similar performance if the number of metal-dielectric binary layers is sufficiently large (9+ pairs) and if the layers are sufficiently thin. However, for the manufacturable lenses with realistic numbers of layers (e.g. five pairs) and thicknesses, the performance of the CEMT design continues to be practical, whereas the PEMT-based design stops working altogether. The accurate design of transformation optics-based layered cylindrical devices enabled by CEMT allow for a new class of robustly manufacturable nanophotonic systems, even with relatively thick layers of real-life materials.

Investigation of micromixing by acoustically oscillated sharp-edges

PubMed Central

Nama, Nitesh; Huang, Po-Hsun; Huang, Tony Jun; Costanzo, Francesco

2016-01-01

Recently, acoustically oscillated sharp-edges have been utilized to achieve rapid and homogeneous mixing in microchannels. Here, we present a numerical model to investigate acoustic mixing inside a sharp-edge-based micromixer in the presence of a background flow. We extend our previously reported numerical model to include the mixing phenomena by using perturbation analysis and the Generalized Lagrangian Mean (GLM) theory in conjunction with the convection-diffusion equation. We divide the flow variables into zeroth-order, first-order, and second-order variables. This results in three sets of equations representing the background flow, acoustic response, and the time-averaged streaming flow, respectively. These equations are then solved successively to obtain the mean Lagrangian velocity which is combined with the convection-diffusion equation to predict the concentration profile. We validate our numerical model via a comparison of the numerical results with the experimentally obtained values of the mixing index for different flow rates. Further, we employ our model to study the effect of the applied input power and the background flow on the mixing performance of the sharp-edge-based micromixer. We also suggest potential design changes to the previously reported sharp-edge-based micromixer to improve its performance. Finally, we investigate the generation of a tunable concentration gradient by a linear arrangement of the sharp-edge structures inside the microchannel. PMID:27158292

Investigation of micromixing by acoustically oscillated sharp-edges.

PubMed

Nama, Nitesh; Huang, Po-Hsun; Huang, Tony Jun; Costanzo, Francesco

2016-03-01

Recently, acoustically oscillated sharp-edges have been utilized to achieve rapid and homogeneous mixing in microchannels. Here, we present a numerical model to investigate acoustic mixing inside a sharp-edge-based micromixer in the presence of a background flow. We extend our previously reported numerical model to include the mixing phenomena by using perturbation analysis and the Generalized Lagrangian Mean (GLM) theory in conjunction with the convection-diffusion equation. We divide the flow variables into zeroth-order, first-order, and second-order variables. This results in three sets of equations representing the background flow, acoustic response, and the time-averaged streaming flow, respectively. These equations are then solved successively to obtain the mean Lagrangian velocity which is combined with the convection-diffusion equation to predict the concentration profile. We validate our numerical model via a comparison of the numerical results with the experimentally obtained values of the mixing index for different flow rates. Further, we employ our model to study the effect of the applied input power and the background flow on the mixing performance of the sharp-edge-based micromixer. We also suggest potential design changes to the previously reported sharp-edge-based micromixer to improve its performance. Finally, we investigate the generation of a tunable concentration gradient by a linear arrangement of the sharp-edge structures inside the microchannel.

The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

PubMed

Romaniello, P; de Boeij, P L

2005-04-22

We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-02-01

The regular approximation to the normalized elimination of the small component (NESC) in the modified Dirac equation has been developed and presented in matrix form. The matrix form of the infinite-order regular approximation (IORA) expressions, obtained in [Filatov and Cremer, J. Chem. Phys. 118, 6741 (2003)] using the resolution of the identity, is the exact matrix representation and corresponds to the zeroth-order regular approximation to NESC (NESC-ZORA). Because IORA (=NESC-ZORA) is a variationally stable method, it was used as a suitable starting point for the development of the second-order regular approximation to NESC (NESC-SORA). As shown for hydrogenlike ions, NESC-SORA energies are closer to the exact Dirac energies than the energies from the fifth-order Douglas-Kroll approximation, which is much more computationally demanding than NESC-SORA. For the application of IORA (=NESC-ZORA) and NESC-SORA to many-electron systems, the number of the two-electron integrals that need to be evaluated (identical to the number of the two-electron integrals of a full Dirac-Hartree-Fock calculation) was drastically reduced by using the resolution of the identity technique. An approximation was derived, which requires only the two-electron integrals of a nonrelativistic calculation. The accuracy of this approach was demonstrated for heliumlike ions. The total energy based on the approximate integrals deviates from the energy calculated with the exact integrals by less than 5×10-9hartree units. NESC-ZORA and NESC-SORA can easily be implemented in any nonrelativistic quantum chemical program. Their application is comparable in cost with that of nonrelativistic methods. The methods can be run with density functional theory and any wave function method. NESC-SORA has the advantage that it does not imply a picture change.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

PubMed

Klinkusch, Stefan; Tremblay, Jean Christophe

2016-05-14

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

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

Klinkusch, Stefan; Tremblay, Jean Christophe

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electronmore » ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.« less

Shuttle rocket booster computational fluid dynamics

NASA Technical Reports Server (NTRS)

Chung, T. J.; Park, O. Y.

1988-01-01

Additional results and a revised and improved computer program listing from the shuttle rocket booster computational fluid dynamics formulations are presented. Numerical calculations for the flame zone of solid propellants are carried out using the Galerkin finite elements, with perturbations expanded to the zeroth, first, and second orders. The results indicate that amplification of oscillatory motions does indeed prevail in high frequency regions. For the second order system, the trend is similar to the first order system for low frequencies, but instabilities may appear at frequencies lower than those of the first order system. The most significant effect of the second order system is that the admittance is extremely oscillatory between moderately high frequency ranges.

Conservative treatment of boundary interfaces for overlaid grids and multi-level grid adaptations

NASA Technical Reports Server (NTRS)

Moon, Young J.; Liou, Meng-Sing

1989-01-01

Conservative algorithms for boundary interfaces of overlaid grids are presented. The basic method is zeroth order, and is extended to a higher order method using interpolation and subcell decomposition. The present method, strictly based on a conservative constraint, is tested with overlaid grids for various applications of unsteady and steady supersonic inviscid flows with strong shock waves. The algorithm is also applied to a multi-level grid adaptation in which the next level finer grid is overlaid on the coarse base grid with an arbitrary orientation.

Localization and elasticity in entangled polymer liquids as a mesoscopic glass transition

NASA Astrophysics Data System (ADS)

Schweizer, Kenneth

2010-03-01

The reptation-tube model is widely viewed as the correct zeroth order model for entangled linear polymer dynamics under quiescent conditions. Its key ansatz is the existence of a mesoscopic dynamical length scale that prohibits transverse chain motion beyond a tube diameter of order 3-10 nm. However, the theory is phenomenological and lacks a microscopic foundation, and many fundamental questions remain unanswered. These include: (i) where does the confining tube field come from and can it be derived from statistical mechanics? (ii) what is the microscopic origin of the magnitude, and power law scaling with concentration and packing length, of the plateau shear modulus? (iii) is the tube diameter time-dependent? (iv) does the confinement field contribute to elasticity ? (v) do entanglement constraints have a finite strength? Building on our new force-level theories for the dynamical crossover and activated barrier hopping in glassy colloidal suspensions and polymer melts, a first principles self-consistent theory has been developed for entangled polymers. Its basic physical elements, and initial results that address the questions posed above, will be presented. The key idea is that beyond a critical degree of polymerization, the chain connectivity and excluded volume induced intermolecular correlation hole drives temporary localization on an intermediate length scale resulting in a mesoscopic ``ideal kinetic glass transition.'' Large scale isotropic motion is effectively quenched due to the emergence of chain length dependent entropic barriers. However, the barrier height is not infinite, resulting in softening of harmonic localization at large displacements, temporal increase of the confining length scale, and a finite strength of entanglement constraints which can be destroyed by applied stress.

High-Resolution X-Ray Spectroscopy of the Seyfert 2 Galaxy Circinus with Chandra

NASA Technical Reports Server (NTRS)

Sambruna, Rita M.; Netzer, Hagai; Kaspi, Shai; Brandt, W. N.; Chartas, G.; Garmire, G. P.; Nousek, John A.; Weaver, K. A.

2000-01-01

Results from a 60 ks Chandra High Energy Transmission Grating Spectrometer (HETGS) observation of the nearby Seyfert 2 Circinus are presented. The spectrum shows a wealth of emission lines at both soft and hard X-rays, including lines of Ne, Mg, Si, S, Ar, Ca, and Fe, and a prominent Fe K(alpha) line at 6.4 keV. We identify several of the He-like components and measure several of the Lyman lines of the N-like ions. The lines' profiles are unresolved at the limited signal-to-noise ratio of the data. Our analysis of the zeroth-order image in a companion paper constrains the size of the emission region to be 20-60 pc, suggesting that emission within this volume is almost entirely due to the reprocessing of the obscured central source. Here we show that a model containing two distinct components can reproduce almost all the observed properties of this gas. The ionized component can explain the observed intensities of the ionized species, assuming twice-solar composition and an N is proportional r(exp -1.5) density distribution. The neutral component is highly concentrated, well within the 0.8" point source, and is responsible for almost all of the observed K(alpha) (6.4 keV) emission. Circinus seems to be different than Mkn 3 in terms of its gas distribution.

Navigation System Design and State Estimation for a Small Rigid Hull Inflatable Boat (RHIB)

DTIC Science & Technology

2014-09-01

addition of the Coriolis term as previously defined has no effect on pitch, only one measurement is compared against Condor’s true pitch angle values...33  B.  REFERENCE FRAME DEFINITIONS ......................................................33  1.  Earth Centered Inertial...the effect of higher order terms. Lastly, the zeroth weight of the scaled weight set can be modified to incorporate prior knowledge of the

Zeroth-order design report for the next linear collider. Volume 1

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

Raubenheimer, T.O.

1996-05-01

This Zeroth Order Design Report (ZDR) for the Next Linear Collider (NLC) has been completed as a feasibility study for a TeV-scale linear collider that incorporates a room-temperature accelerator powered by rf microwaves at 11.424 GHz--similar to that presently used in the SLC, but at four times the rf frequency. The purpose of this study is to examine the complete systems of such a collider, to understand how the parts fit together, and to make certain that every required piece has been included. The design presented here is not fully engineered in any sense, but to be assured that themore » NLC can be built, attention has been given to a number of critical components and issues that present special challenges. More engineering and development of a number of mechanical and electrical systems remain to be done, but the conclusion of this study is that indeed the NLC is technically feasible and can be expected to reach the performance levels required to perform research at the TeV energy scale. Volume one covers the following: the introduction; electron source; positron source; NLC damping rings; bunch compressors and prelinac; low-frequency linacs and compressors; main linacs; design and dynamics; and RF systems for main linacs.« less

Using the Chebychev expansion in quantum transport calculations

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

Popescu, Bogdan; Rahman, Hasan; Kleinekathöfer, Ulrich, E-mail: u.kleinekathoefer@jacobs-university.de

2015-04-21

Irradiation by laser pulses and a fluctuating surrounding liquid environment can, for example, lead to time-dependent effects in the transport through molecular junctions. From the theoretical point of view, time-dependent theories of quantum transport are still challenging. In one of these existing transport theories, the energy-dependent coupling between molecule and leads is decomposed into Lorentzian functions. This trick has successfully been combined with quantum master approaches, hierarchical formalisms, and non-equilibrium Green’s functions. The drawback of this approach is, however, its serious limitation to certain forms of the molecule-lead coupling and to higher temperatures. Tian and Chen [J. Chem. Phys. 137,more » 204114 (2012)] recently employed a Chebychev expansion to circumvent some of these latter problems. Here, we report on a similar approach also based on the Chebychev expansion but leading to a different set of coupled differential equations using the fact that a derivative of a zeroth-order Bessel function can again be given in terms of Bessel functions. Test calculations show the excellent numerical accuracy and stability of the presented formalism. The time span for which this Chebychev expansion scheme is valid without any restrictions on the form of the spectral density or temperature can be determined a priori.« less

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation.

PubMed

Ilias, Miroslav; Saue, Trond

2007-02-14

The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom. The results are compared to corresponding calculations using identical basis sets and based on the four-component Dirac-Coulomb Hamiltonian as well as Douglas-Kroll-Hess and zeroth-order regular approximation Hamiltonians, all implemented in the DIRAC program package, thus allowing a comprehensive comparison of relativistic Hamiltonians within the finite basis approximation.

Validation of Born Traveltime Kernels

NASA Astrophysics Data System (ADS)

Baig, A. M.; Dahlen, F. A.; Hung, S.

2001-12-01

Most inversions for Earth structure using seismic traveltimes rely on linear ray theory to translate observed traveltime anomalies into seismic velocity anomalies distributed throughout the mantle. However, ray theory is not an appropriate tool to use when velocity anomalies have scale lengths less than the width of the Fresnel zone. In the presence of these structures, we need to turn to a scattering theory in order to adequately describe all of the features observed in the waveform. By coupling the Born approximation to ray theory, the first order dependence of heterogeneity on the cross-correlated traveltimes (described by the Fréchet derivative or, more colourfully, the banana-doughnut kernel) may be determined. To determine for what range of parameters these banana-doughnut kernels outperform linear ray theory, we generate several random media specified by their statistical properties, namely the RMS slowness perturbation and the scale length of the heterogeneity. Acoustic waves are numerically generated from a point source using a 3-D pseudo-spectral wave propagation code. These waves are then recorded at a variety of propagation distances from the source introducing a third parameter to the problem: the number of wavelengths traversed by the wave. When all of the heterogeneity has scale lengths larger than the width of the Fresnel zone, ray theory does as good a job at predicting the cross-correlated traveltime as the banana-doughnut kernels do. Below this limit, wavefront healing becomes a significant effect and ray theory ceases to be effective even though the kernels remain relatively accurate provided the heterogeneity is weak. The study of wave propagation in random media is of a more general interest and we will also show our measurements of the velocity shift and the variance of traveltime compare to various theoretical predictions in a given regime.

Scattering and Emission from Inhomogeneous Vegetation Canopy and Alien Target by Using Three-Dimensional Vector Radiative Transfer (3D-VRT) Equation

NASA Astrophysics Data System (ADS)

Jin, Ya-Qiu; Liang, Zichang

2005-01-01

To solve 3D-VRT equation for the model of spatially inhomogeneous scatter media, the finite enclosure of the scatter media is geometrically divided, in both the vertical z and horizontal (x,y) directions, to form very thin multi-boxes. The zero-th order emission, first-order Mueller matrix of each thin box and an iterative approach of high-order radiative transfer are applied to deriving high-order scattering and emission of whole inhomogeneous scatter media. Numerical results of polarized brightness temperature at microwave frequency and under different radiometer's resolutions from inhomogeneous scatter model such as vegetation canopy and embedded alien target are simulated and discussed.

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

Anisimov, Petr Mikhaylovich

Classical 1D X-ray Free Electron Laser (X-ray FEL) theory has stood the test of time by guiding FEL design and development prior to any full-scale analysis. Future X-ray FELs and inverse-Compton sources, where photon recoil approaches an electron energy spread value, push the classical theory to its limits of applicability. After substantial efforts by the community to find what those limits are, there is no universally agreed upon quantum approach to design and development of future X-ray sources. We offer a new approach to formulate the quantum theory for 1D X-ray FELs that has an obvious connection to the classicalmore » theory, which allows for immediate transfer of knowledge between the two regimes. In conclusion, we exploit this connection in order to draw quantum mechanical conclusions about the quantum nature of electrons and generated radiation in terms of FEL variables.« less

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

NASA Astrophysics Data System (ADS)

Giner, Emmanuel; Angeli, Celestino; Garniron, Yann; Scemama, Anthony; Malrieu, Jean-Paul

2017-06-01

The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorski-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an effective Hamiltonian may be built, allowing for the dressing of the Hamiltonian matrix within the reference space, assumed here to be a CAS-CI. Such a formulation accounts then for the coupling between the static and dynamic correlation effects. With our new definition of zeroth-order energies, these two approaches are strictly size-extensive provided that local orbitals are used, as numerically illustrated here and formally demonstrated in the Appendix. Also, the present formalism allows for the factorization of all double excitation operators, just as in internally contracted approaches, strongly reducing the computational cost of these two approaches with respect to other determinant-based perturbation theories. The accuracy of these methods has been investigated on ground-state potential curves up to full dissociation limits for a set of six molecules involving single, double, and triple bond breaking together with an excited state calculation. The spectroscopic constants obtained with the present methods are found to be in very good agreement with the full configuration interaction results. As the present formalism does not use any parameter or numerically unstable operation, the curves obtained with the two methods are smooth all along the dissociation path.

Classical and Quantum Thermal Physics

NASA Astrophysics Data System (ADS)

Prasad, R.

2016-11-01

List of figures; List of tables; Preface; Acknowledgement; Dedication; 1. The kinetic theory of gases; 2. Ideal to real gas, viscosity, conductivity and diffusion; 3. Thermodynamics: definitions and Zeroth law; 4. First Law of Thermodynamics and some of its applications; 5. Second Law of Thermodynamics and some of its applications; 6. TdS equations and their applications; 7. Thermodynamic functions, potentials, Maxwell equations, the Third Law and equilibrium; 8. Some applications of thermodynamics to problems of physics and engineering; 9. Application of thermodynamics to chemical reactions; 10. Quantum thermodynamics; 11. Some applications of quantum thermodynamics; 12. Introduction to the thermodynamics of irreversible processes; Index.

Fringe Field Effects on Bending Magnets, Derived for TRANSPORT/TURTLE

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

Molloy, Riley; Blitz, Sam

2013-08-05

A realistic magnetic dipole has complex effects on a charged particle near the entrance and exit of the magnet, even with a constant and uniform magnetic field deep within the interior of the magnet. To satisfy Maxwell's equations, the field lines near either end of a realistic magnet are significantly more complicated, yielding non-trivial forces. The effects of this fringe field are calculated to first order, applying both the paraxial and thin lens approximations. We find that, in addition to zeroth order effects, the position of a particle directly impacts the forces in the horizontal and vertical directions.

Mechanistic Study of Nickel-Catalyzed Ynal Reductive Cyclizations Through Kinetic Analysis

PubMed Central

Baxter, Ryan D.; Montgomery, John

2011-01-01

The mechanism of nickel-catalyzed, silane-mediated reductive cyclization of ynals has been evaluated. The cyclizations are first-order in [Ni] and [ynal] and zeroth-order in [silane]. These results, in combination with the lack of rapid silane consumption upon reaction initiation are inconsistent with mechanisms involving reaction initiation by oxidative addition of Ni(0) to the silane. Silane consumption occurs only when both the alkyne and aldehyde and are present. Mechanisms involving rate-determining oxidative cyclization to a metallacycle followed by rapid reaction with the silane are consistent with the data obtained. PMID:21438642

Numerical analysis of mixing by sharp-edge-based acoustofluidic micromixer

NASA Astrophysics Data System (ADS)

Nama, Nitesh; Huang, Po-Hsun; Jun Huang, Tony; Costanzo, Francesco

2015-11-01

Recently, acoustically oscillated sharp-edges have been employed to realize rapid and homogeneous mixing at microscales (Huang, Lab on a Chip, 13, 2013). Here, we present a numerical model, qualitatively validated by experimental results, to analyze the acoustic mixing inside a sharp-edge-based micromixer. We extend our previous numerical model (Nama, Lab on a Chip, 14, 2014) to combine the Generalized Lagrangian Mean (GLM) theory with the convection-diffusion equation, while also allowing for the presence of a background flow as observed in a typical sharp-edge-based micromixer. We employ a perturbation approach to divide the flow variables into zeroth-, first- and second-order fields which are successively solved to obtain the Lagrangian mean velocity. The Langrangian mean velocity and the background flow velocity are further employed with the convection-diffusion equation to obtain the concentration profile. We characterize the effects of various operational and geometrical parameters to suggest potential design changes for improving the mixing performance of the sharp-edge-based micromixer. Lastly, we investigate the possibility of generation of a spatio-temporally controllable concentration gradient by placing sharp-edge structures inside the microchannel.

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

NASA Astrophysics Data System (ADS)

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

2009-07-01

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

Effect of Interstitials on the Trapping of Hydrogen in High Purity Iron as Studied by Positron Annihilation and Electron Microscopy.

DTIC Science & Technology

1985-03-01

Order Perturbation Theory for Assessment" Authors: James T. hlaber. Asok Ray , A. B. Kunz and R. Weidman Place: Eight Canadian Symposium on Theoreticai...Urbana, I 61801 ASOK K. RAY * and ROBERT WEIDMAN Physics Department, Michigan Technological University Houghton, MI 49931 and JAMES T. WABER Department...PERTURBATION THEORY FOR ASSESSMENT by James T. Waber NorthNestern University, Evanston ZL 60201 Asok Ray University of Texas at Arlington, Arlington TX 76019 A

Scattering and emission from inhomogeneous vegetation canopy and alien target beneath by using three-dimensional vector radiative transfer (3D-VRT) equation

NASA Astrophysics Data System (ADS)

Jin, Ya-Qiu; Liang, Zichang

2005-05-01

To solve the 3D-VRT equation for the model of spatially inhomogeneous scatter media, the finite enclosure of the scatter media is geometrically divided, in both vertical z and transversal (x,y) directions, to form very thin multi-boxes. The zeroth order emission, first-order Mueller matrix of each thin box and an iterative approach of high-order radiative transfer are applied to derive high-order scattering and emission of whole inhomogeneous scatter media. Numerical results of polarized brightness temperature at microwave frequency and under different radiometer resolutions from inhomogeneous scatter model such as vegetation canopy and alien target beneath canopy are simulated and discussed.

Critical behavior and phase transition of dilaton black holes with nonlinear electrodynamics

NASA Astrophysics Data System (ADS)

Dayyani, Z.; Sheykhi, A.; Dehghani, M. H.; Hajkhalili, S.

2018-02-01

In this paper, we take into account the dilaton black hole solutions of Einstein gravity in the presence of logarithmic and exponential forms of nonlinear electrodynamics. First of all, we consider the cosmological constant and nonlinear parameter as thermodynamic quantities which can vary. We obtain thermodynamic quantities of the system such as pressure, temperature and Gibbs free energy in an extended phase space. We complete the analogy of the nonlinear dilaton black holes with the Van der Waals liquid-gas system. We work in the canonical ensemble and hence we treat the charge of the black hole as an external fixed parameter. Moreover, we calculate the critical values of temperature, volume and pressure and show that they depend on the dilaton coupling constant as well as on the nonlinear parameter. We also investigate the critical exponents and find that they are universal and independent of the dilaton and nonlinear parameters, which is an expected result. Finally, we explore the phase transition of nonlinear dilaton black holes by studying the Gibbs free energy of the system. We find that in the case of T>T_c, we have no phase transition. When T=T_c, the system admits a second-order phase transition, while for T=T_f

Zeroth Poisson Homology, Foliated Cohomology and Perfect Poisson Manifolds

NASA Astrophysics Data System (ADS)

Martínez-Torres, David; Miranda, Eva

2018-01-01

We prove that, for compact regular Poisson manifolds, the zeroth homology group is isomorphic to the top foliated cohomology group, and we give some applications. In particular, we show that, for regular unimodular Poisson manifolds, top Poisson and foliated cohomology groups are isomorphic. Inspired by the symplectic setting, we define what a perfect Poisson manifold is. We use these Poisson homology computations to provide families of perfect Poisson manifolds.

Moment expansion for ionospheric range error

NASA Technical Reports Server (NTRS)

Mallinckrodt, A.; Reich, R.; Parker, H.; Berbert, J.

1972-01-01

On a plane earth, the ionospheric or tropospheric range error depends only on the total refractivity content or zeroth moment of the refracting layer and the elevation angle. On a spherical earth, however, the dependence is more complex; so for more accurate results it has been necessary to resort to complex ray-tracing calculations. A simple, high-accuracy alternative to the ray-tracing calculation is presented. By appropriate expansion of the angular dependence in the ray-tracing integral in a power series in height, an expression is obtained for the range error in terms of a simple function of elevation angle, E, at the expansion height and of the mth moment of the refractivity, N, distribution about the expansion height. The rapidity of convergence is heavily dependent on the choice of expansion height. For expansion heights in the neighborhood of the centroid of the layer (300-490 km), the expansion to N = 2 (three terms) gives results accurate to about 0.4% at E = 10 deg. As an analytic tool, the expansion affords some insight on the influence of layer shape on range errors in special problems.

A Many-Body Formalism of ΔSCF Approach for Simulating X-Ray Spectra from First-Principles

NASA Astrophysics Data System (ADS)

Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter; Shirley, Eric; Prendegast, David

Accurately reproducing X-ray spectral fingerprints for materials characterization relies heavily on how to correctly model the many-electron response to the generation of an X-ray core hole. In this talk, we present a novel first-principles theory for simulating X-ray spectra that is based on many-electron wavefunctions. The proposed theory go beyond the electron-hole correlations within the Bethe-Saltpeter Equation and consider higher-order vertex corrections up to the level of Mahan-Noziéres-De Dominicis (MND) theory. An efficient algorithm is invented to incorporate these many-electron processes by using linear algebra rather than iterating over all Feynman diag United States Department of Energy under Contact No. DE-AC02-05CH11231, No. DE-SC0004993.

Mean dyadic Green's function for a two layer random medium

NASA Technical Reports Server (NTRS)

Zuniga, M. A.

1981-01-01

The mean dyadic Green's function for a two-layer random medium with arbitrary three-dimensional correlation functions has been obtained with the zeroth-order solution to the Dyson equation by applying the nonlinear approximation. The propagation of the coherent wave in the random medium is similar to that in an anisotropic medium with different propagation constants for the characteristic transverse electric and transverse magnetic polarizations. In the limit of a laminar structure, two propagation constants for each polarization are found to exist.

Manipulating terahertz wave by a magnetically tunable liquid crystal phase grating.

PubMed

Lin, Chia-Jen; Li, Yu-Tai; Hsieh, Cho-Fan; Pan, Ru-Pin; Pan, Ci-Ling

2008-03-03

This investigation demonstrates the feasibility of a magnetically tunable liquid crystal phase grating for the terahertz wave. The phase grating can be used as a beam splitter. The ratio of the zeroth and first-order diffracted THz-beams (0.3 THz) polarized in a direction perpendicular to that of the grooves of the grating can be tuned from 4:1 to 1:2. When the THz wave is polarized in any other direction, this device can be operated as a polarizing beam splitter.

Controlling coherence using the internal structure of hard pi pulses.

PubMed

Dong, Yanqun; Ramos, R G; Li, Dale; Barrett, S E

2008-06-20

The tiny difference between hard pi pulses and their delta-function approximation can be exploited to control coherence. Variants on the magic echo that work despite a large spread in resonance offsets are demonstrated using the zeroth- and first-order average Hamiltonian terms, for 13C NMR in 60C. The 29Si NMR linewidth of silicon has been reduced by a factor of about 70,00 using this approach, which also has potential applications in magnetic resonance microscopy and imaging of solids.

Efficiency of unconstrained minimization techniques in nonlinear analysis

NASA Technical Reports Server (NTRS)

Kamat, M. P.; Knight, N. F., Jr.

1978-01-01

Unconstrained minimization algorithms have been critically evaluated for their effectiveness in solving structural problems involving geometric and material nonlinearities. The algorithms have been categorized as being zeroth, first, or second order depending upon the highest derivative of the function required by the algorithm. The sensitivity of these algorithms to the accuracy of derivatives clearly suggests using analytically derived gradients instead of finite difference approximations. The use of analytic gradients results in better control of the number of minimizations required for convergence to the exact solution.

Numerical Computation of Flame Spread over a Thin Solid in Forced Concurrent Flow with Gas-phase Radiation

NASA Technical Reports Server (NTRS)

Jiang, Ching-Biau; T'ien, James S.

1994-01-01

Excerpts from a paper describing the numerical examination of concurrent-flow flame spread over a thin solid in purely forced flow with gas-phase radiation are presented. The computational model solves the two-dimensional, elliptic, steady, and laminar conservation equations for mass, momentum, energy, and chemical species. Gas-phase combustion is modeled via a one-step, second order finite rate Arrhenius reaction. Gas-phase radiation considering gray non-scattering medium is solved by a S-N discrete ordinates method. A simplified solid phase treatment assumes a zeroth order pyrolysis relation and includes radiative interaction between the surface and the gas phase.

The standard model on non-commutative space-time

NASA Astrophysics Data System (ADS)

Calmet, X.; Jurčo, B.; Schupp, P.; Wess, J.; Wohlgenannt, M.

2002-03-01

We consider the standard model on a non-commutative space and expand the action in the non-commutativity parameter θ^{μ ν}. No new particles are introduced; the structure group is SU(3)× SU(2)× U(1). We derive the leading order action. At zeroth order the action coincides with the ordinary standard model. At leading order in θ^{μν} we find new vertices which are absent in the standard model on commutative space-time. The most striking features are couplings between quarks, gluons and electroweak bosons and many new vertices in the charged and neutral currents. We find that parity is violated in non-commutative QCD. The Higgs mechanism can be applied. QED is not deformed in the minimal version of the NCSM to the order considered.

Angular-spectrum representation of nondiffracting X waves

NASA Astrophysics Data System (ADS)

Fagerholm, Juha; Friberg, Ari T.; Huttunen, Juhani; Morgan, David P.; Salomaa, Martti M.

1996-10-01

We derive the nondiffracting X waves, first discussed within acoustics by Lu and Greenleaf [IEEE Trans. Ultrason. Ferroelec. Freq. Contr. 39, 19 (1992)], using the general mathematical formalism based on an angular spectrum of plane waves. This serves to provide a unified treatment of not only the fundamental zeroth-order X waves of Lu and Greenleaf, but also of the lesser-known higher-order derivative X waves, first discussed here in terms of a single, universal, angular spectrum. The characteristic crossed (letter-X-like) shape and the special properties of the X waves, as well as of their angular-spectrum representation, are discussed and illustrated in detail. Asymptotically, for increasing order, the appearance of the X waves is found to transform into a triangular wedgelike waveform.

Babinet’s principle for scalar complex objects in the far field

NASA Astrophysics Data System (ADS)

Rodriguez-Zurita, G.; Rickenstorff, C.; Pastrana-Sánchez, R.; Vázquez-Castillo, J. F.; Robledo-Sanchez, C.; Meneses-Fabian, C.; Toto-Arellano, N. I.

2014-10-01

Babinet’s principle is briefly reviewed, especially regarding the zeroth diffraction order of the far field diffraction pattern associated with a given aperture. The pattern is basically described by the squared modulus of the Fourier transform of its amplitude distribution (scalar case). In this paper, complementary objects are defined with respect to complex values and not only with respect to unity in order to include phase objects and phase modulation. It is shown that the difference in complementary patterns can be sometimes a bright spot at the zero order location as is widely known, but also, it can be a gray spot or even a dark one. Conditions of occurrence for each case are given as well as some numerical and experimental examples.

The Relationship Between the Evolution of an Internal Structure and Drug Dissolution from Controlled-Release Matrix Tablets.

PubMed

Kulinowski, Piotr; Hudy, Wiktor; Mendyk, Aleksander; Juszczyk, Ewelina; Węglarz, Władysław P; Jachowicz, Renata; Dorożyński, Przemysław

2016-06-01

In the last decade, imaging has been introduced as a supplementary method to the dissolution tests, but a direct relationship of dissolution and imaging data has been almost completely overlooked. The purpose of this study was to assess the feasibility of relating magnetic resonance imaging (MRI) and dissolution data to elucidate dissolution profile features (i.e., kinetics, kinetics changes, and variability). Commercial, hydroxypropylmethyl cellulose-based quetiapine fumarate controlled-release matrix tablets were studied using the following two methods: (i) MRI inside the USP4 apparatus with subsequent machine learning-based image segmentation and (ii) dissolution testing with piecewise dissolution modeling. Obtained data were analyzed together using statistical data processing methods, including multiple linear regression. As a result, in this case, zeroth order release was found to be a consequence of internal structure evolution (interplay between region's areas-e.g., linear relationship between interface and core), which eventually resulted in core disappearance. Dry core disappearance had an impact on (i) changes in dissolution kinetics (from zeroth order to nonlinear) and (ii) an increase in variability of drug dissolution results. It can be concluded that it is feasible to parameterize changes in micro/meso morphology of hydrated, controlled release, swellable matrices using MRI to establish a causal relationship between the changes in morphology and drug dissolution. Presented results open new perspectives in practical application of combined MRI/dissolution to controlled-release drug products.

Effect of a relative phase of waves constituting the initial perturbation and the wave interference on the dynamics of strong-shock-driven Richtmyer-Meshkov flows

NASA Astrophysics Data System (ADS)

Pandian, Arun; Stellingwerf, Robert F.; Abarzhi, Snezhana I.

2017-07-01

While it is a common wisdom that initial conditions influence the evolution of the Richtmyer-Meshkov instability (RMI), the research in this area is focused primarily on the effects of the wavelength and amplitude of the interface perturbation. The information has hitherto largely ignored the influences on RMI dynamics of the relative phase of waves constituting a multiwave initial perturbation and the interference of the perturbation waves. In this work we systematically study the influence of the relative phase and the interference of waves constituting a multiwave initial perturbation on a strong-shock-driven Richtmyer-Meshkov unstable interface separating ideal fluids with contrast densities. We apply group theory analysis and smoothed particle hydrodynamics numerical simulations. For verification and validation of the simulations, qualitative and quantitative comparisons are performed with rigorous zeroth-order, linear, and nonlinear theories as well as with gas dynamics experiments achieving good agreement. For a sample case of a two-wave (two-mode) initial perturbation we select the first-wave amplitude enabling the maximum initial growth rate of the RMI and we vary the second-wave amplitude from 1% to 100% of the first-wave amplitude. We also vary the relative phase of the first and second waves and consider the in-phase, the antiphase and the random-phase cases. We find that the relative phase and the interference of waves are important factors of RMI dynamics influencing qualitatively and quantitatively the symmetry, morphology, and growth rate of the Richtmyer-Meshkov unstable interface, as well as the order and disorder in strong-shock-driven RMI.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

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

Lee, W. S.; Kung, Y. F.; Moritz, B.

We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Reaction kinetics and critical phenomena: iodination of acetone in isobutyric acid + water near the consolute point.

PubMed

Hu, Baichuan; Baird, James K

2010-01-14

The rate of iodination of acetone has been measured as a function of temperature in the binary solvent isobutyric acid (IBA) + water near the upper consolute point. The reaction mixture was prepared by the addition of acetone, iodine, and potassium iodide to IBA + water at its critical composition of 38.8 mass % IBA. The value of the critical temperature determined immediately after mixing was 25.43 degrees C. Aliquots were extracted from the mixture at regular intervals in order to follow the time course of the reaction. After dilution of the aliquot with water to quench the reaction, the concentration of triiodide ion was determined by the measurement of the optical density at a wavelength of 565 nm. These measurements showed that the kinetics were zeroth order. When at the end of 24 h the reaction had come to equilibrium, the critical temperature was determined again and found to be 24.83 degrees C. An Arrhenius plot of the temperature dependence of the observed rate constant, k(obs), was linear over the temperature range 27.00-38.00 degrees C, but between 25.43 and 27.00 degrees C, the values of k(obs) fell below the extrapolation of the Arrhenius line. This behavior is evidence in support of critical slowing down. Our experimental method and results are significant in three ways: (1) In contrast to in situ measurements of optical density, the determination of the optical density of diluted aliquots avoided any interference from critical opalescence. (2) The measured reaction rate exhibited critical slowing down. (3) The rate law was pseudo zeroth order both inside and outside the critical region, indicating that the reaction mechanism was unaffected by the presence of the critical point.

Asymmetric spin-wave dispersion in ferromagnetic nanotubes induced by surface curvature

NASA Astrophysics Data System (ADS)

Otálora, Jorge A.; Yan, Ming; Schultheiss, Helmut; Hertel, Riccardo; Kákay, Attila

2017-05-01

We present a detailed analytical derivation of the spin wave (SW) dispersion relation in magnetic nanotubes with magnetization along the azimuthal direction. The obtained formula can be used to calculate the dispersion relation for any longitudinal and azimuthal mode. The obtained dispersion is asymmetric for all azimuthal modes traveling along the axial direction. As reported in our recent publication [Phys. Rev. Lett. 117, 227203 (2016), 10.1103/PhysRevLett.117.227203], the asymmetry is a curvature-induced effect originating from the dipole-dipole interaction. Here, we discuss the asymmetry of the dispersion for azimuthal modes by analyzing the SW asymmetry Δ f (kz) =fn(kz) -fn(-kz) , where fn(kz) is the eigenfrequency of a magnon with a longitudinal and azimuthal wave vectors, kz and n , respectively; and the dependence of the maximum asymmetry with the nanotube radius R . The analytical results are in perfect agreement with micromagnetic simulations. Furthermore, we show that the dispersion relation simplifies to the thin-film dispersion relation with in-plane magnetization when analyzing the three limiting cases: (i) kz=0 , (ii) kz≫1 /R , and (iii) kz≪1 /R . In the first case, for the zeroth-order modes the thin-film Kittel formula is obtained. For modes with higher order the dispersion relation for the Backward-Volume geometry is recovered. In the second case, for the zeroth-order mode the exchange dominated dispersion relation for SW in Damon-Esbach configuration is obtained. For the case kz≪1 /R , we find that the dispersion relation can be reduced to a formula similar to the Kalinikos-Slavin [J. Phys. C: Sol. State Phys. 19, 7013 (1986), 10.1088/0022-3719/19/35/014] type.

The distribution of cosmic rays in the galaxy and their dynamics as deduced from recent gamma-ray observations. [X-ray intensity variations with galactocentric distance

NASA Technical Reports Server (NTRS)

Puget, J. L.; Stecker, F. W.

1974-01-01

Recent data from SAS-2 on the galactic gamma ray line flux as a function of longitude reveal a broad maximum in the gamma ray intensity in the region absolute value of l approximately smaller than 30 deg. These data imply that the low energy galactic cosmic ray flux varies with galactocentric distance and is about an order of magnitude higher than the local value in a toroidal region between 4 and 5 kpc from the galactic center. This enhancement can be plausibly accounted for by first order Fermi acceleration, compression and trapping of cosmic rays consistent with present ideas of galactic dynamics and galactic structure theory. Calculations indicate that cosmic rays in the 4 to 5 kpc region are trapped and accelerated over a mean time of the order of a few million years or about 2 to 4 times the assumed trapping time in the solar region of the galaxy.

Form finding in elastic gridshells.

PubMed

Baek, Changyeob; Sageman-Furnas, Andrew O; Jawed, Mohammad K; Reis, Pedro M

2018-01-02

Elastic gridshells comprise an initially planar network of elastic rods that are actuated into a shell-like structure by loading their extremities. The resulting actuated form derives from the elastic buckling of the rods subjected to inextensibility. We study elastic gridshells with a focus on the rational design of the final shapes. Our precision desktop experiments exhibit complex geometries, even from seemingly simple initial configurations and actuation processes. The numerical simulations capture this nonintuitive behavior with excellent quantitative agreement, allowing for an exploration of parameter space that reveals multistable states. We then turn to the theory of smooth Chebyshev nets to address the inverse design of hemispherical elastic gridshells. The results suggest that rod inextensibility, not elastic response, dictates the zeroth-order shape of an actuated elastic gridshell. As it turns out, this is the shape of a common household strainer. Therefore, the geometry of Chebyshev nets can be further used to understand elastic gridshells. In particular, we introduce a way to quantify the intrinsic shape of the empty, but enclosed regions, which we then use to rationalize the nonlocal deformation of elastic gridshells to point loading. This justifies the observed difficulty in form finding. Nevertheless, we close with an exploration of concatenating multiple elastic gridshell building blocks.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Form finding in elastic gridshells

NASA Astrophysics Data System (ADS)

Baek, Changyeob; Sageman-Furnas, Andrew O.; Jawed, Mohammad K.; Reis, Pedro M.

2018-01-01

Elastic gridshells comprise an initially planar network of elastic rods that are actuated into a shell-like structure by loading their extremities. The resulting actuated form derives from the elastic buckling of the rods subjected to inextensibility. We study elastic gridshells with a focus on the rational design of the final shapes. Our precision desktop experiments exhibit complex geometries, even from seemingly simple initial configurations and actuation processes. The numerical simulations capture this nonintuitive behavior with excellent quantitative agreement, allowing for an exploration of parameter space that reveals multistable states. We then turn to the theory of smooth Chebyshev nets to address the inverse design of hemispherical elastic gridshells. The results suggest that rod inextensibility, not elastic response, dictates the zeroth-order shape of an actuated elastic gridshell. As it turns out, this is the shape of a common household strainer. Therefore, the geometry of Chebyshev nets can be further used to understand elastic gridshells. In particular, we introduce a way to quantify the intrinsic shape of the empty, but enclosed regions, which we then use to rationalize the nonlocal deformation of elastic gridshells to point loading. This justifies the observed difficulty in form finding. Nevertheless, we close with an exploration of concatenating multiple elastic gridshell building blocks.

The Influence of a Presence of a Heavy Atom on (13)C Shielding Constants in Organomercury Compounds and Halogen Derivatives.

PubMed

Wodyński, Artur; Gryff-Keller, Adam; Pecul, Magdalena

2013-04-09

(13)C nuclear magnetic resonance shielding constants have been calculated by means of density functional theory (DFT) for several organomercury compounds and halogen derivatives of aliphatic and aromatic compounds. Relativistic effects have been included through the four-component Dirac-Kohn-Sham (DKS) method, two-component Zeroth Order Regular Approximation (ZORA) DFT, and DFT with scalar effective core potentials (ECPs). The relative shieldings have been analyzed in terms of the position of carbon atoms with respect to the heavy atom and their hybridization. The results have been compared with the experimental values, some newly measured and some found in the literature. The main aim of the calculations has been to evaluate the magnitude of heavy atom effects on the (13)C shielding constants and to check what are the relative contributions of scalar relativistic effects and spin-orbit coupling. Another object has been to compare the DKS and ZORA results and to check how the approximate method of accounting for the heavy-atom-on-light-atom (HALA) relativistic effect by means of scalar effective core potentials on heavy atoms performs in comparison with the more rigorous two- and four-component treatment.

Theoretical L-shell Coster-Kronig energies 11 or equal to z or equal to 103

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Huang, K. N.; Aoyagi, M.; Mark, H.

1976-01-01

Relativistic relaxed-orbital calculations of L-shell Coster-Kronig transition energies have been performed for all possible transitions in atoms with atomic numbers. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order approximation to the local approximation was thus included. Quantum-electrodynamic corrections were made. Each transition energy was computed as the difference between results of separate self-consistent-field calculations for the initial, singly ionized state and the final two-hole state. The following quantities are listed: total transition energy, 'electric' (Dirac-Hartree-Fock-Slater) contribution, magnetic and retardation contributions, and contributions due to vacuum polarization and self energy.

Harmonic growth of spherical Rayleigh-Taylor instability in weakly nonlinear regime

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

Liu, Wanhai; LHD, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190; Chen, Yulian

Harmonic growth in classical Rayleigh-Taylor instability (RTI) on a spherical interface is analytically investigated using the method of the parameter expansion up to the third order. Our results show that the amplitudes of the first four harmonics will recover those in planar RTI as the interface radius tends to infinity compared against the initial perturbation wavelength. The initial radius dramatically influences the harmonic development. The appearance of the second-order feedback to the initial unperturbed interface (i.e., the zeroth harmonic) makes the interface move towards the spherical center. For these four harmonics, the smaller the initial radius is, the faster theymore » grow.« less

The method for measuring the groove density of variable-line-space gratings with elimination of the eccentricity effect

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

Wang, Qingbo; Liu, Zhengkun, E-mail: zhkliu@ustc.edu.cn; Chen, Huoyao

2015-02-15

To eliminate the eccentricity effect, a new method for measuring the groove density of a variable-line-space grating was adapted. Based on grating equation, groove density is calculated by measuring the internal angles between zeroth-order and first-order diffracted light for two different wavelengths with the same angle of incidence. The measurement system mainly includes two laser sources, a phase plate, plane mirror, and charge coupled device. The measurement results of a variable-line-space grating demonstrate that the experiment data agree well with theoretical values, and the value of measurement error (ΔN/N) is less than 2.72 × 10{sup −4}.

Primordial SdS universe from a 5D vacuum: scalar field fluctuations on Schwarzschild and Hubble horizons

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

Aguilar, José Edgar Madriz; Bellini, Mauricio, E-mail: jemadriz@fisica.ugto.mx, E-mail: mbellini@mdp.edu.ar

2010-11-01

We study scalar field fluctuations of the inflaton field in an early inflationary universe on an effective 4D Schwarzschild-de Sitter (SdS) metric, which is obtained after make a planar coordinate transformation on a 5D Ricci-flat Schwarzschild-de Sitter (SdS) static metric. We obtain the important result that the spectrum of fluctuations at zeroth order is independent of the scalar field mass M on Schwarzschild scales, while on cosmological scales it exhibits a mass dependence. However, in the first-order expansion, the spectrum depends of the inflaton mass and the amplitude is linear with the Black-Hole (BH) mass m.

Higher-order force moments of active particles

NASA Astrophysics Data System (ADS)

Nasouri, Babak; Elfring, Gwynn J.

2018-04-01

Active particles moving through fluids generate disturbance flows due to their activity. For simplicity, the induced flow field is often modeled by the leading terms in a far-field approximation of the Stokes equations, whose coefficients are the force, torque, and stresslet (zeroth- and first-order force moments) of the active particle. This level of approximation is quite useful, but may also fail to predict more complex behaviors that are observed experimentally. In this study, to provide a better approximation, we evaluate the contribution of the second-order force moments to the flow field and, by reciprocal theorem, present explicit formulas for the stresslet dipole, rotlet dipole, and potential dipole for an arbitrarily shaped active particle. As examples of this method, we derive modified Faxén laws for active spherical particles and resolve higher-order moments for active rod-like particles.

Nuclear polarization study: new frontiers for tests of QED in heavy highly charged ions.

PubMed

Volotka, Andrey V; Plunien, Günter

2014-07-11

A systematic investigation of the nuclear polarization effects in one- and few-electron heavy ions is presented. The nuclear polarization corrections in the zeroth and first orders in 1/Z are evaluated to the binding energies, the hyperfine splitting, and the bound-electron g factor. It is shown that the nuclear polarization contributions can be substantially canceled simultaneously with the rigid nuclear corrections. This allows for new prospects for probing the QED effects in a strong electromagnetic field and the determination of fundamental constants.

A limiting analysis for edge effects in angle-ply laminates

NASA Technical Reports Server (NTRS)

Hsu, P. W.; Herakovich, C. T.

1976-01-01

A zeroth order solution for edge effects in angle ply composite laminates using perturbation techniques and a limiting free body approach was developed. The general method of solution for laminates is developed and then applied to the special case of a graphite/epoxy laminate. Interlaminar stress distributions are obtained as a function of the laminate thickness to width ratio h/b and compared to existing numerical results. The solution predicts stable, continuous stress distributions, determines finite maximum tensile interlaminar normal stress for two laminates, and provides mathematical evidence for singular interlaminar shear stresses.

SRB combustion dynamics analysis computer program (CDA-1)

NASA Technical Reports Server (NTRS)

Chung, T. J.; Park, O. Y.

1988-01-01

A two-dimensional numerical model is developed for the unsteady oscillatory combustion of the solid propellant flame zone. Variations of pressure with low and high frequency responses across the long flame, such as in the double-base propellants, are accommodated. The formulation is based on a premixed, laminar flame with a one-step overall chemical reaction and the Arrhenius law of decomposition for the gaseous phase with no condensed phase reaction. Numerical calculations are carried out using the Galerkin finite elements, with perturbations expanded to the zeroth, first, and second orders. The numerical results indicate that amplification of oscillatory motions does indeed prevail in high frequency regions. For the second order system, the trend is similar to the first order system for low frequencies, but instabilities may appear at frequencies lower than those of the first order system. The most significant effect of the second order system is that the admittance is extremely oscillatory between moderately high frequency ranges.

Application of thermodynamics to silicate crystalline solutions

NASA Technical Reports Server (NTRS)

Saxena, S. K.

1972-01-01

A review of thermodynamic relations is presented, describing Guggenheim's regular solution models, the simple mixture, the zeroth approximation, and the quasi-chemical model. The possibilities of retrieving useful thermodynamic quantities from phase equilibrium studies are discussed. Such quantities include the activity-composition relations and the free energy of mixing in crystalline solutions. Theory and results of the study of partitioning of elements in coexisting minerals are briefly reviewed. A thermodynamic study of the intercrystalline and intracrystalline ion exchange relations gives useful information on the thermodynamic behavior of the crystalline solutions involved. Such information is necessary for the solution of most petrogenic problems and for geothermometry. Thermodynamic quantities for tungstates (CaWO4-SrWO4) are calculated.

Performance analysis of grazing incidence imaging systems. [X ray telescope aberrations

NASA Technical Reports Server (NTRS)

Winkler, C. E.; Korsch, D.

1977-01-01

An exact expression relating the coordinates of a point on the incident ray, a point of reflection from an arbitrary surface, and a point on the reflected ray is derived. The exact relation is then specialized for the case of grazing incidence, and first order and third order systematic analyses are carried out for a single reflective surface and then for a combination of two surfaces. The third order treatment yields a complete set of primary aberrations for single element and two element systems. The importance of a judicious choice for a coordinate system in showing field curvature to clearly be the predominant aberration for a two element system is discussed. The validity of the theory is verified through comparisons with the exact ray trace results for the case of the telescope.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

DOE PAGES

Lee, W. S.; Kung, Y. F.; Moritz, B.; ...

2017-03-13

Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

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

Lee, W. S.; Kung, Y. F.; Moritz, B.

Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Examples of the Zeroth Theorem of the History of Science

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

Jackson, J.D.

2007-08-24

The zeroth theorem of the history of science, enunciated byE. P. Fischer, states that a discovery (rule,regularity, insight) namedafter someone (often) did not originate with that person. I present fiveexamples from physics: the Lorentz condition partial muAmu = 0 definingthe Lorentz gauge of the electromagnetic potentials; the Dirac deltafunction, delta(x); the Schumann resonances of the earth-ionospherecavity; the Weizsacker-Williams method of virtual quanta; the BMTequation of spin dynamics. I give illustrated thumbnail sketches of boththe true and reputed discoverers and quote from their "discovery"publications.

Modeling self-consistent multi-class dynamic traffic flow

NASA Astrophysics Data System (ADS)

Cho, Hsun-Jung; Lo, Shih-Ching

2002-09-01

In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.

Vainshtein mechanism after GW170817

NASA Astrophysics Data System (ADS)

Crisostomi, Marco; Koyama, Kazuya

2018-01-01

The almost simultaneous detection of gravitational waves and a short gamma-ray burst from a neutron star merger has put a tight constraint on the difference between the speed of gravity and light. In the four-dimensional scalar-tensor theory with second-order equations of motion, the Horndeski theory, this translates into a significant reduction of the viable parameter space of the theory. Recently, extensions of Horndeski theory, which are free from Ostrogradsky ghosts despite the presence of higher-order derivatives in the equations of motion, have been identified and classified exploiting the degeneracy criterium. In these new theories, the fifth force mediated by the scalar field must be suppressed in order to evade the stringent Solar System constraints. We study the Vainshtein mechanism in the most general degenerate higher-order scalar-tensor theory in which light and gravity propagate at the same speed. We find that the Vainshtein mechanism generally works outside a matter source but it is broken inside matter, similarly to beyond Horndeski theories. This leaves interesting possibilities to test these theories that are compatible with gravitational wave observations using astrophysical objects.

Ultrasound beam transmission using a discretely orthogonal Gaussian aperture basis

NASA Astrophysics Data System (ADS)

Roberts, R. A.

2018-04-01

Work is reported on development of a computational model for ultrasound beam transmission at an arbitrary geometry transmission interface for generally anisotropic materials. The work addresses problems encountered when the fundamental assumptions of ray theory do not hold, thereby introducing errors into ray-theory-based transmission models. Specifically, problems occur when the asymptotic integral analysis underlying ray theory encounters multiple stationary phase points in close proximity, due to focusing caused by concavity on either the entry surface or a material slowness surface. The approach presented here projects integrands over both the transducer aperture and the entry surface beam footprint onto a Gaussian-derived basis set, thereby distributing the integral over a summation of second-order phase integrals which are amenable to single stationary phase point analysis. Significantly, convergence is assured provided a sufficiently fine distribution of basis functions is used.

Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

DOE PAGES

Kim, K. S.; Nakae, L. F.; Prasad, M. K.; ...

2015-11-01

Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutronsmore » in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.« less

sdg Interacting boson hamiltonian in the seniority scheme

NASA Astrophysics Data System (ADS)

Yoshinaga, N.

1989-03-01

The sdg interacting boson hamiltonian is derived in the seniority scheme. We use the method of Otsuka, Arima and Iachello in order to derive the boson hamiltonian from the fermion hamiltonian. To examine how good is the boson approximation in the zeroth-order, we carry out the exact shell model calculations in a single j-shell. It is found that almost all low-lying levels are reproduced quite well by diagonalizing the sdg interacting boson hamiltonian in the vibrational case. In the deformed case the introduction of g-bosons improves the reproduction of the spectra and of the binding energies which are obtained by diagonalizing the exact shell model hamiltonian. In particular the sdg interacting boson model reproduces well-developed rotational bands.

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

NASA Technical Reports Server (NTRS)

Aoyagi, M.; Chen, M. H.; Crasemann, B.; Huang, K. N.; Mark, H.

1977-01-01

Atomic electron energies have been calculated relativistically. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all orbitals in all atoms with 2 less than or equal to Z less than or equal to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. These results will serve for detailed comparison of calculations based on other approaches. The magnitude of quantum electrodynamic corrections is exhibited quantitatively for each state.

Orbit determination singularities in the Doppler tracking of a planetary orbiter

NASA Technical Reports Server (NTRS)

Wood, L. J.

1985-01-01

On a number of occasions, spacecraft launched by the U.S. have been placed into orbit about the moon, Venus, or Mars. It is pointed out that, in particular, in planetary orbiter missions two-way coherent Doppler data have provided the principal data type for orbit determination applications. The present investigation is concerned with the problem of orbit determination on the basis of Doppler tracking data in the case of a spacecraft in orbit about a natural body other than the earth or the sun. Attention is given to Doppler shift associated with a planetary orbiter, orbit determination using a zeroth-order model for the Doppler shift, and orbit determination using a first-order model for the Doppler shift.

Development of Thermodynamic Conceptual Evaluation

NASA Astrophysics Data System (ADS)

Talaeb, P.; Wattanakasiwich, P.

2010-07-01

This research aims to develop a test for assessing student understanding of fundamental principles in thermodynamics. Misconceptions found from previous physics education research were used to develop the test. Its topics include heat and temperature, the zeroth and the first law of thermodynamics, and the thermodynamics processes. The content validity was analyzed by three physics experts. Then the test was administered to freshmen, sophomores and juniors majored in physics in order to determine item difficulties and item discrimination of the test. A few items were eliminated from the test. Finally, the test will be administered to students taking Physics I course in order to evaluate the effectiveness of Interactive Lecture Demonstrations that will be used for the first time at Chiang Mai University.

Angular fluctuations of a multi-component order describe the pseudogap regime of the cuprate superconductors

NASA Astrophysics Data System (ADS)

Sachdev, Subir

2014-03-01

The hole-doped cuprate high temperature superconductors enter the pseudogap regime as their superconducting critical temperature, Tc, falls with decreasing hole density. Experiments have probed this regime for over two decades, but we argue that decisive new information has emerged from recent X-ray scattering experiments. The experiments observe incommensurate charge density wave fluctuations whose strength rises gradually over a wide temperature range above Tc, but then decreases as the temperature is lowered below Tc. We propose a theory in which the superconducting and charge-density wave orders exhibit angular fluctuations in a 6-dimensional space. The theory provides a natural quantitative fit to the X-ray data, and is consistent with other observed characteristics of the pseudogap. Results will also be presented on the microscopic origins of these order parameters. Work in collaboration with Lauren Hayward, Roger Melko, David Hawthorn, and Jay Sau.

Conical flow near singular rays. [shock generation in ideal gas

NASA Technical Reports Server (NTRS)

Zahalak, G. I.; Myers, M. K.

1974-01-01

The steady flow of an ideal gas past a conical body is investigated by the method of matched asymptotic expansions, with particular emphasis on the flow near the singular ray occurring in linearized theory. The first-order problem governing the flow in this region is formulated, leading to the equation of Kuo, and an approximate solution is obtained in the case of compressive flow behind the main front. This solution is compared with the results of previous investigations with a view to assessing the applicability of the Lighthill-Whitham theories.

Small-angle x-ray scattering from lipid bilayers is well described by modified Caillé theory but not by paracrystalline theory.

PubMed Central

Zhang, R; Tristram-Nagle, S; Sun, W; Headrick, R L; Irving, T C; Suter, R M; Nagle, J F

1996-01-01

X-ray scattering data at high instrumental resolution are reported for multilamellar vesicles of L alpha phase lipid bilayers of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine at 50 degrees C under varying osmotic pressure. The data are fitted to two theories that account for noncrystalline disorder, paracrystalline theory (PT) and modified Caillé theory (MCT). The MCT provides good fits to the data, much better than the PT fits. The particularly important characteristic of MCT is the long power law tails in the scattering. PT fits (as well as ordinary integration with no attempt to account for the noncrystalline disorder) increasingly underestimate this scattering intensity as the order h increases, thereby underestimating the form factors used to obtain electron density profiles. Images FIGURE 4 PMID:8770211

Robust calibration of an optical-lattice depth based on a phase shift

NASA Astrophysics Data System (ADS)

Cabrera-Gutiérrez, C.; Michon, E.; Brunaud, V.; Kawalec, T.; Fortun, A.; Arnal, M.; Billy, J.; Guéry-Odelin, D.

2018-04-01

We report on a method to calibrate the depth of an optical lattice. It consists of triggering the intrasite dipole mode of the cloud by a sudden phase shift. The corresponding oscillatory motion is directly related to the interband frequencies on a large range of lattice depths. Remarkably, for a moderate displacement, a single frequency dominates the oscillation of the zeroth and first orders of the interference pattern observed after a sufficiently long time of flight. The method is robust against atom-atom interactions and the exact value of the extra weak external confinement superimposed to the optical lattice.

Newton's Zeroth Law: Learning from Listening to Our Students

NASA Astrophysics Data System (ADS)

Scherr, Rachel E.; Redish, Edward F.

2005-01-01

Modern instructional advice encourages us to not just tell our students what we want them to know, but to listen to them carefully. This helps us to find out "where they are" in order to better understand what tasks to offer them that might help them learn the physics most effectively. Sometimes, listening to students and trying to understand their intuitions not only helps them, it helps us—giving us new insights into the physics we are teaching. We had such an experience in the fall of 2003 in our algebra-based physics class at the University of Maryland.

Edge effects in angle-ply composite laminates

NASA Technical Reports Server (NTRS)

Hsu, P. W.; Herakovich, C. T.

1977-01-01

This paper presents the results of a zeroth-order solution for edge effects in angle-ply composite laminates obtained using perturbation techniques and a limiting free body approach. The general solution for edge effects in laminates of arbitrary angle ply is applied to the special case of a (+ or - 45)s graphite/epoxy laminate. Interlaminar stress distributions are obtained as a function of the laminate thickness-to-width ratio and compared to finite difference results. The solution predicts stable, continuous stress distributions, determines finite maximum tensile interlaminar normal stress and provides mathematical evidence for singular interlaminar shear stresses in (+ or - 45) graphite/epoxy laminates.

Open-Closed Homotopy Algebras and Strong Homotopy Leibniz Pairs Through Koszul Operad Theory

NASA Astrophysics Data System (ADS)

Hoefel, Eduardo; Livernet, Muriel

2012-08-01

Open-closed homotopy algebras (OCHA) and strong homotopy Leibniz pairs (SHLP) were introduced by Kajiura and Stasheff in 2004. In an appendix to their paper, Markl observed that an SHLP is equivalent to an algebra over the minimal model of a certain operad, without showing that the operad is Koszul. In the present paper, we show that both OCHA and SHLP are algebras over the minimal model of the zeroth homology of two versions of the Swiss-cheese operad and prove that these two operads are Koszul. As an application, we show that the OCHA operad is non-formal as a 2-colored operad but is formal as an algebra in the category of 2-collections.

The distribution of cosmic rays in the galaxy and their dynamics as deduced from recent gamma ray observations. [noting maximum in toroidal region between 4 and 5 kpc from galactic center

NASA Technical Reports Server (NTRS)

Puget, J. L.; Stecker, F. W.

1974-01-01

Data from SAS-2 on the galactic gamma ray line flux as a function of longitude is examined. It is shown that the gamma ray emissivity varies with galactocentric distance and is about an order of magnitude higher than the local value in a toroidal region between 4 and 5 kpc from the galactic center. This enhancement is accounted for in part by first-order Fermi acceleration, compression, and trapping of cosmic rays consistent with present ideas of galactic dynamics and galactic structure theory. Calculations indicate that cosmic rays in the 4 to 5 kpc region are trapped and accelerated over a mean time of the order of a few million years or about 2 to 4 times the assumed trapping time in the solar region of the galaxy on the assumption that only an increased cosmic ray flux is responsible for the observed emission. Cosmic ray nucleons, cosmic ray electrons, and ionized hydrogen gas were found to have a strikingly similar distribution in the galaxy according to both the observational data and the theoretical model discussed.

Oligomeric complexes of some heteroaromatic ligands and aromatic diamines with rhodium and molybdenum tetracarboxylates: 13C and 15N CPMAS NMR and density functional theory studies.

PubMed

Leniak, Arkadiusz; Kamieński, Bohdan; Jaźwiński, Jarosław

2015-05-01

Seven new oligomeric complexes of 4,4'-bipyridine; 3,3'-bipyridine; benzene-1,4-diamine; benzene-1,3-diamine; benzene-1,2-diamine; and benzidine with rhodium tetraacetate, as well as 4,4'-bipyridine with molybdenum tetraacetate, have been obtained and investigated by elemental analysis and solid-state nuclear magnetic resonance spectroscopy, (13)C and (15)N CPMAS NMR. The known complexes of pyrazine with rhodium tetrabenzoate, benzoquinone with rhodium tetrapivalate, 4,4'-bipyridine with molybdenum tetrakistrifluoroacetate and the 1 : 1 complex of 2,2'-bipyridine with rhodium tetraacetate exhibiting axial-equatorial ligation mode have been obtained as well for comparison purposes. Elemental analysis revealed 1 : 1 complex stoichiometry of all complexes. The (15)N CPMAS NMR spectra of all new complexes consist of one narrow signal, indicating regular uniform structures. Benzidine forms a heterogeneous material, probably containing linear oligomers and products of further reactions. The complexes were characterized by the parameter complexation shift Δδ (Δδ = δcomplex  - δligand). This parameter ranged from around -40 to -90 ppm in the case of heteroaromatic ligands, from around -12 to -22 ppm for diamines and from -16 to -31 ppm for the complexes of molybdenum tetracarboxylates with 4,4'-bipyridine. The experimental results have been supported by a density functional theory computation of (15)N NMR chemical shifts and complexation shifts at the non-relativistic Becke, three-parameter, Perdew-Wang 91/[6-311++G(2d,p), Stuttgart] and GGA-PBE/QZ4P levels of theory and at the relativistic scalar and spin-orbit zeroth order regular approximation/GGA-PBE/QZ4P level of theory. Nucleus-independent chemical shifts have been calculated for the selected compounds. Copyright © 2015 John Wiley & Sons, Ltd.

Formula for the rms blur circle radius of Wolter telescope based on aberration theory

NASA Technical Reports Server (NTRS)

Shealy, David L.; Saha, Timo T.

1990-01-01

A formula for the rms blur circle for Wolter telescopes has been derived using the transverse ray aberration expressions of Saha (1985), Saha (1984), and Saha (1986). The resulting formula for the rms blur circle radius over an image plane and a formula for the surface of best focus based on third-, fifth-, and seventh-order aberration theory predict results in good agreement with exact ray tracing. It has also been shown that one of the two terms in the empirical formula of VanSpeybroeck and Chase (1972), for the rms blur circle radius of a Wolter I telescope can be justified by the aberration theory results. Numerical results are given comparing the rms blur radius and the surface of best focus vs the half-field angle computed by skew ray tracing and from analytical formulas for grazing incidence Wolter I-II telescopes and a normal incidence Cassegrain telescope.

X-ray Diffraction Study of Order-Disorder Phase Transition in CuMPt6 (M=3d Elements) Alloys

NASA Astrophysics Data System (ADS)

Ahmed, Ejaz; Takahashi, Miwako; Iwasaki, Hiroshi; Ohshima, Ken-ichi

2009-01-01

We investigated the ordering behavior of ternary CuMPt6 alloys with M=Ti, V, Cr, Mn, Fe, Co, and Ni by high-temperature polycrystalline X-ray diffraction. The alloys undergo a phase transition from the fcc disordered state to the Cu3Au-type ordered state, except for the alloy with M=Ni, in which only short-range order forms. The transition temperature Tc is highest (1593 K) for M=Ti and decreases almost monotonically with increasing atomic number to 1153 K for M=Co. The observed dependence of ordering tendency on the atomic number of M is discussed in the light of the theory of ordering in transition-metal alloys and its significance for the study of ordering in ternary alloys.

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX₃, X = F, Cl, Br, I.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-12-01

The NMR nuclear shielding tensors for the series LaX(3), with X = F, Cl, Br and I, have been computed using two-component relativistic density functional theory based on the zeroth-order regular approximation (ZORA). A detailed analysis of the inverse halogen dependence (IHD) of the La shielding was performed via decomposition of the shielding tensor elements into contributions from localized and delocalized molecular orbitals. Both spin-orbit and paramagnetic shielding terms are important, with the paramagnetic terms being dominant. Major contributions to the IHD can be attributed to the La-X bonding orbitals, as well as to trends associated with the La core and halogen lone pair orbitals, the latter being related to X-La π donation. An 'orbital rotation' model for the in-plane π acceptor f orbital of La helps to rationalize the significant magnitude of deshielding associated with the in-plane π donation. The IHD goes along with a large increase in the shielding tensor anisotropy as X becomes heavier, which can be associated with trends for the covalency of the La-X bonds, with a particularly effective transfer of spin-orbit coupling induced spin density from iodine to La in LaI(3). Copyright © 2010 John Wiley & Sons, Ltd.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

PubMed

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

2016-02-05

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.

Engineering the on-axis intensity of Bessel beam by a feedback tuning loop

NASA Astrophysics Data System (ADS)

Li, Runze; Yu, Xianghua; Yang, Yanlong; Peng, Tong; Yao, Baoli; Zhang, Chunmin; Ye, Tong

2018-02-01

The Bessel beam belongs to a typical class of non-diffractive optical fields that are characterized by their invariant focal profiles along the propagation direction. However, ideal Bessel beams only rigorously exist in theory; Bessel beams generated in the lab are quasi-Bessel beams with finite focal extensions and varying intensity profiles along the propagation axis. The ability to engineer the on-axis intensity profile to the desired shape is essential for many applications. Here we demonstrate an iterative optimization-based approach to engineering the on-axis intensity of Bessel beams. The genetic algorithm is used to demonstrate this approach. Starting with a traditional axicon phase mask, in the design process, the computed on-axis beam profile is fed into a feedback tuning loop of an iterative optimization process, which searches for an optimal radial phase distribution that can generate a generalized Bessel beam with the desired onaxis intensity profile. The experimental implementation involves a fine-tuning process that adjusts the originally targeted profile so that the optimization process can optimize the phase mask to yield an improved on-axis profile. Our proposed method has been demonstrated in engineering several zeroth-order Bessel beams with customized on-axis profiles. High accuracy and high energy throughput merit its use in many applications.

A fast multigrid-based electromagnetic eigensolver for curved metal boundaries on the Yee mesh

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

Bauer, Carl A., E-mail: carl.bauer@colorado.edu; Werner, Gregory R.; Cary, John R.

For embedded boundary electromagnetics using the Dey–Mittra (Dey and Mittra, 1997) [1] algorithm, a special grad–div matrix constructed in this work allows use of multigrid methods for efficient inversion of Maxwell’s curl–curl matrix. Efficient curl–curl inversions are demonstrated within a shift-and-invert Krylov-subspace eigensolver (open-sourced at ([ofortt]https://github.com/bauerca/maxwell[cfortt])) on the spherical cavity and the 9-cell TESLA superconducting accelerator cavity. The accuracy of the Dey–Mittra algorithm is also examined: frequencies converge with second-order error, and surface fields are found to converge with nearly second-order error. In agreement with previous work (Nieter et al., 2009) [2], neglecting some boundary-cut cell faces (as is requiredmore » in the time domain for numerical stability) reduces frequency convergence to first-order and surface-field convergence to zeroth-order (i.e. surface fields do not converge). Additionally and importantly, neglecting faces can reduce accuracy by an order of magnitude at low resolutions.« less

Refactorizing NRQCD short-distance coefficients in exclusive quarkonium production

NASA Astrophysics Data System (ADS)

Jia, Yu; Yang, Deshan

2009-06-01

In a typical exclusive quarkonium production process, when the center-of-mass energy, √{s}, is much greater than the heavy quark mass m, large kinematic logarithms of s/m will unavoidably arise at each order of perturbative expansion in the short-distance coefficients of the nonrelativistic QCD (NRQCD) factorization formalism, which may potentially harm the perturbative expansion. This symptom reflects that the hard regime in NRQCD factorization is too coarse and should be further factorized. We suggest that this regime can be further separated into "hard" and "collinear" degrees of freedom, so that the familiar light-cone approach can be employed to reproduce the NRQCD matching coefficients at the zeroth order of m/s and order by order in α. Taking two simple processes, exclusive η+γ production in ee annihilation and Higgs boson radiative decay into ϒ, as examples, we illustrate how the leading logarithms of s/m in the NRQCD matching coefficients are identified and summed to all orders in α with the aid of Brodsky-Lepage evolution equation.

Zeroth order Fabry-Perot resonance enabled ultra-thin perfect light absorber using percolation aluminum and silicon nanofilms

DOE PAGES

Mirshafieyan, Seyed Sadreddin; Luk, Ting S.; Guo, Junpeng

2016-03-04

Here, we demonstrated perfect light absorption in optical nanocavities made of ultra-thin percolation aluminum and silicon films deposited on an aluminum surface. The total layer thickness of the aluminum and silicon films is one order of magnitude less than perfect absorption wavelength in the visible spectral range. The ratio of silicon cavity layer thickness to perfect absorption wavelength decreases as wavelength decreases due to the increased phase delays at silicon-aluminum boundaries at shorter wavelengths. It is explained that perfect light absorption is due to critical coupling of incident wave to the fundamental Fabry-Perot resonance mode of the structure where themore » round trip phase delay is zero. Simulations were performed and the results agree well with the measurement results.« less

Excitation of higher radial modes of azimuthal surface waves in the electron cyclotron frequency range by rotating relativistic flow of electrons in cylindrical waveguides partially filled by plasmas

NASA Astrophysics Data System (ADS)

Girka, Igor O.; Pavlenko, Ivan V.; Thumm, Manfred

2018-05-01

Azimuthal surface waves are electromagnetic eigenwaves of cylindrical plasma-dielectric waveguides which propagate azimuthally nearby the plasma-dielectric interface across an axial external stationary magnetic field. Their eigenfrequency in particular can belong to the electron cyclotron frequency range. Excitation of azimuthal surface waves by rotating relativistic electron flows was studied in detail recently in the case of the zeroth radial mode for which the waves' radial phase change within the layer where the electrons gyrate is small. In this case, just the plasma parameters cause the main influence on the waves' dispersion properties. In the case of the first and higher radial modes, the wave eigenfrequency is higher and the wavelength is shorter than in the case of the zeroth radial mode. This gain being of interest for practical applications can be achieved without any change in the device design. The possibility of effective excitation of the higher order radial modes of azimuthal surface waves is demonstrated here. Getting shorter wavelengths of the excited waves in the case of higher radial modes is shown to be accompanied by decreasing growth rates of the waves. The results obtained here are of interest for developing new sources of electromagnetic radiation, in nano-physics and in medical physics.

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

Kim, K. S.; Nakae, L. F.; Prasad, M. K.

Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutronsmore » in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.« less

Tunable rejection filters with ultra-wideband using zeroth shear mode plate wave resonators

NASA Astrophysics Data System (ADS)

Kadota, Michio; Sannomiya, Toshio; Tanaka, Shuji

2017-07-01

This paper reports wide band rejection filters and tunable rejection filters using ultra-wideband zeroth shear mode (SH0) plate wave resonators. The frequency range covers the digital TV band in Japan that runs from 470 to 710 MHz. This range has been chosen to meet the TV white space cognitive radio requirements of rejection filters. Wide rejection bands were obtained using several resonators with different frequencies. Tunable rejection filters were demonstrated using Si diodes connected to the band rejection filters. Wide tunable ranges as high as 31% were measured by applying a DC voltage to the Si diodes.

Dale Sayers Festschrift

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

Stern, Edward A.

2007-02-02

This Festschrift is in honor of Dale Sayers who passed away in November 2004. Dale played a pivotal role in initiating the modern era of X-ray Absorption Fine Structure (XAFS) 35 years ago. The prehistory of XAFS before the modern era consisted of 40 years of confusion caused by Kronig's two different theories of the extended XAFS (EXAFS), the Short-Range Order (SRO) and Long-Range Order (LRO) theories. Dale's PhD thesis on EXAFS led to the idea of a Fourier transform to definitely prove that SRO is the correct theory and then to the development of XAFS as a structure determinationmore » technique.« less

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

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

Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals.

PubMed

Widdifield, Cory M; Cavallo, Gabriella; Facey, Glenn A; Pilati, Tullio; Lin, Jingxiang; Metrangolo, Pierangelo; Resnati, Giuseppe; Bryce, David L

2013-09-02

Although the understanding of intermolecular interactions, such as hydrogen bonding, is relatively well-developed, many additional weak interactions work both in tandem and competitively to stabilize a given crystal structure. Due to a wide array of potential applications, a substantial effort has been invested in understanding the halogen bond. Here, we explore the utility of multinuclear ((13)C, (14/15)N, (19)F, and (127)I) solid-state magnetic resonance experiments in characterizing the electronic and structural changes which take place upon the formation of five halogen-bonded co-crystalline product materials. Single-crystal X-ray diffraction (XRD) structures of three novel co-crystals which exhibit a 1:1 stoichiometry between decamethonium diiodide (i.e., [(CH3)3N(+)(CH2)10N(+)(CH3)3][2 I(-)]) and different para-dihalogen-substituted benzene moieties (i.e., p-C6X2Y4, X=Br, I; Y=H, F) are presented. (13)C and (15)N NMR experiments carried out on these and related systems validate sample purity, but also serve as indirect probes of the formation of a halogen bond in the co-crystal complexes in the solid state. Long-range changes in the electronic environment, which manifest through changes in the electric field gradient (EFG) tensor, are quantitatively measured using (14)N NMR spectroscopy, with a systematic decrease in the (14)N quadrupolar coupling constant (CQ) observed upon halogen bond formation. Attempts at (127)I solid-state NMR spectroscopy experiments are presented and variable-temperature (19)F NMR experiments are used to distinguish between dynamic and static disorder in selected product materials, which could not be conclusively established using solely XRD. Quantum chemical calculations using the gauge-including projector augmented-wave (GIPAW) or relativistic zeroth-order regular approximation (ZORA) density functional theory (DFT) approaches complement the experimental NMR measurements and provide theoretical corroboration for the changes in NMR parameters observed upon the formation of a halogen bond. Copyright © 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.

X-Ray Spectroscopies of Warm Dense Matter

NASA Astrophysics Data System (ADS)

Hoidn, Oliver

This dissertation provides a perspective on the role of x-ray spectroscopy and diffraction diagnostics in experimental studies of warm dense matter (WDM). The primary focus of the work I discuss is the development of techniques to measure the structure and state variables of laboratory-generated WDM with a view towards both phenomenlogy and placing contraints on theoretical models. I present techniques adapted to two experimental venues for WDM studies: large-scale laser plasma facilities and x-ray free electron lasers. My focus is on the latter, in the context of which I have studied a dose enhancement technique that exploits nonlocal heat transport in nanostructured targets and considered several aspects of optimizing x-ray diffraction measurements. This work came into play in beam runs at the Linac Coherent Light Source (LCLS) in which my group performed x-ray diffraction studies of several materials heated to eV-scale temperatures. The results from these experiments include confirmation of the persistence of long-range crystalline order upon heating of metal oxides to tens of eV temperarures on the 40 fs timescale. One material, MgO, additionally manifested a surprising anomalous early onset in delocalization of valence charge density, contradicting predictions of all models based on either ground state electronic structure or (high-energy density) plasma physics. This particular result outlines a future path for studies of ordered insulators heated to temperatures on the order of the band gap. Such experiments will offer strong tests of electronic strucure theory, implementing a scientific approach that sees measurement of real-space charge density via x-ray diffraction (XRD) as a particularly effectve means to constrain density functional theory (DFT)-based modeling of the solid state/plasma transitional regime.

Incident-beam effects in electron-stimulated Auger-electron diffraction

NASA Astrophysics Data System (ADS)

Gao, Y.; Cao, Jianming

1991-04-01

We have examined incident-beam effects in electron-stimulated Auger-electron diffraction (AED) on a cleaved GaAs(110) surface. The results indicate that incident-beam diffraction is significant in an AED experiment, and that the dissipative nature of the incident beam in contributing to the Auger process must be accounted for. We have developed a qualitative model that describes the trend of the polar-angle dependence of the Auger intensity for both the incident and exit beams. In calculating the diffraction features, we used a zeroth-order approximation to simulate the dissipation of the incident beam, which is found to adequately describe the experimental data.

Efficient image projection by Fourier electroholography.

PubMed

Makowski, Michał; Ducin, Izabela; Kakarenko, Karol; Kolodziejczyk, Andrzej; Siemion, Agnieszka; Siemion, Andrzej; Suszek, Jaroslaw; Sypek, Maciej; Wojnowski, Dariusz

2011-08-15

An improved efficient projection of color images is presented. It uses a phase spatial light modulator with three iteratively optimized Fourier holograms displayed simultaneously--each for one primary color. This spatial division instead of time division provides stable images. A pixelated structure of the modulator and fluctuations of liquid crystal molecules cause a zeroth-order peak, eliminated by additional wavelength-dependent phase factors shifting it before the image plane, where it is blocked with a matched filter. Speckles are suppressed by time integration of variable speckle patterns generated by additional randomizations of an initial phase and minor changes of the signal. © 2011 Optical Society of America

Design of bent waveguide semiconductor lasers using nonlinear equivalent chirp

NASA Astrophysics Data System (ADS)

Li, Lianyan; Shi, Yuechun; Zhang, Yunshan; Chen, Xiangfei

2018-01-01

Reconstruction equivalent chirp (REC) technique is widely used in the design and fabrication of semiconductor laser arrays and tunable lasers with low cost and high wavelength accuracy. Bent waveguide is a promising method to suppress the zeroth order resonance, which is an intrinsic problem in REC technique. However, it may introduce basic grating chirp and deteriorate the single longitudinal mode (SLM) property of the laser. A nonlinear equivalent chirp pattern is proposed in this paper to compensate the grating chirp and improve the SLM property. It will benefit the realization of low-cost Distributed feedback (DFB) semiconductor laser arrays with accurate lasing wavelength.

Guidance law development for aeroassisted transfer vehicles using matched asymptotic expansions

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Melamed, Nahum

1993-01-01

This report addresses and clarifies a number of issues related to the Matched Asymptotic Expansion (MAE) analysis of skip trajectories, or any class of problems that give rise to inner layers that are not associated directly with satisfying boundary conditions. The procedure for matching inner and outer solutions, and using the composite solution to satisfy boundary conditions is developed and rigorously followed to obtain a set of algebraic equations for the problem of inclination change with minimum energy loss. A detailed evaluation of the zeroth order guidance algorithm for aeroassisted orbit transfer is performed. It is shown that by exploiting the structure of the MAE solution procedure, the original problem, which requires the solution of a set of 20 implicit algebraic equations, can be reduced to a problem of 6 implicit equations in 6 unknowns. A solution that is near optimal, requires a minimum of computation, and thus can be implemented in real time and on-board the vehicle, has been obtained. Guidance law implementation entails treating the current state as a new initial state and repetitively solving the zeroth order MAE problem to obtain the feedback controls. Finally, a general procedure is developed for constructing a MAE solution up to first order, of the Hamilton-Jacobi-Bellman equation based on the method of characteristics. The development is valid for a class of perturbation problems whose solution exhibits two-time-scale behavior. A regular expansion for problems of this type is shown to be inappropriate since it is not valid over a narrow range of the independent variable. That is, it is not uniformly valid. Of particular interest here is the manner in which matching and boundary conditions are enforced when the expansion is carried out to first order. Two cases are distinguished-one where the left boundary condition coincides with, or lies to the right of, the singular region, and another one where the left boundary condition lies to the left of the singular region. A simple example is used to illustrate the procedure where the obtained solution is uniformly valid to O(Epsilon(exp 2)). The potential application of this procedure to aeroassisted plane change is also described and partially evaluated.

Impact of pH on hydrogen oxidizing redox processes in aquifers due to gas intrusions

NASA Astrophysics Data System (ADS)

Metzgen, Adrian; Berta, Marton; Dethlefsen, Frank; Ebert, Markus; Dahmke, Andreas

2017-04-01

Hydrogen production from excess energy and its storage can help increasing the efficiency of solar and wind in the energy mix. Therefore, hydrogen needs large-scale intermediate storage independent of the intended later use as hydrogen gas or as reactant to produce methane in the Sabatier process. A possible storage solution is using the geological subsurface such as caverns built in salt deposits or aquifers that are not used for drinking water production. However, underground storage of hydrogen gas potentially leads to accidental gas leakages into near-surface potable aquifers triggering subsequent geochemical processes. These leakages pose potential risks that are currently not sufficiently understood. To close this gap in knowledge, a high-pressure laboratory column system was used to simulate a hydrogen gas intrusion into a shallow aquifer. Water and sediment were gained from a sandy Pleistocene aquifer near Neumünster, Germany. In the first stage of the experiment, 100% hydrogen gas was used to simulate dissolved hydrogen concentrations between 800 and 4000 µM by varying pH2 between 2 and 15 bars. pH values rose to between 7.9 and 10.4, partly due to stripping CO2 from the groundwater used during H2 gas addition. In a second stage, the pH was regulated in a range of 6.7 to 7.9 by using a gas mixture of 99% H2 and 1% CO2 at 5 bars of total gas pressure. Observed processes included hydrogen oxidation, sulfate reduction, acetogenesis, formate production, and methanogenesis, which were independent of the hydrogen concentration. Hydrogen oxidation and sulfate reduction showed zeroth order reaction rates and rate constants (106 to 412 µM/h and 12 to 33 µM/h, respectively) in the pH range between 8 and 10. At pH levels between 7 and 8, both reactions started out faster near the column's inflow but then seemed limited towards the columns outflow, suggesting the dependence of sulfate reduction on the pH-value. Acetogenesis dominated the pH range between 8 and 10 (first order rate constants between 0.029 and 0.036 1/h). Between pH 7 and 8, acetogenesis showed a linear trend (zeroth order rates between 3 and 5 µM/h) whereas formate production became the main process (zeroth order rates between 38 to 197 µM/h) together with methanogenesis as a minor process. The results indicated a strong dependency of the biogeochemical hydrogenotrophic redox reactions on the pH milieu. Thus, pH buffers such as dissolved or solid phase carbonates should be taken into account when predicting effects a hydrogen leakage may have on shallow aquifers. Additionally, parameters derived from the observed processes and their rates allow the design of a process based numerical model simulating a hydrogen intrusion into a shallow aquifer. Consequently the presented outcomes allow an exemplary quantification of the resulting geochemical effects. This study was carried out within the ANGUS+ project and was funded by the German Federal Ministry of Education and Research (BMBF) energy storage funding initiative.

Ray propagation in oblate atmospheres. [for Jupiter

NASA Technical Reports Server (NTRS)

Hubbard, W. B.

1976-01-01

Phinney and Anderson's (1968) exact theory for the inversion of radio-occultation data for planetary atmospheres breaks down seriously when applied to occultations by oblate atmospheres because of departures from Bouguer's law. It has been proposed that this breakdown can be overcome by transforming the theory to a local spherical symmetry which osculates a ray's point of closest approach. The accuracy of this transformation procedure is assessed by evaluating the size of terms which are intrinsic to an oblate atmosphere and which are not eliminated by a local spherical approximation. The departures from Bouguer's law are analyzed, and it is shown that in the lowest-order deviation from that law, the plane of refraction is defined by the normal to the atmosphere at closest approach. In the next order, it is found that the oblateness of the atmosphere 'warps' the ray path out of a single plane, but the effect appears to be negligible for most purposes. It is concluded that there seems to be no source of serious error in making an approximation of local spherical symmetry with the refraction plane defined by the normal at closest approach.

Stochastic Acceleration of Galactic Cosmic Rays by Compressible Plasma Fluctuations in Supernova Shells

NASA Astrophysics Data System (ADS)

Zhang, Ming

2015-10-01

A theory of 2-stage acceleration of Galactic cosmic rays in supernova remnants is proposed. The first stage is accomplished by the supernova shock front, where a power-law spectrum is established up to a certain cutoff energy. It is followed by stochastic acceleration with compressible waves/turbulence in the downstream medium. With a broad \\propto {k}-2 spectrum for the compressible plasma fluctuations, the rate of stochastic acceleration is constant over a wide range of particle momentum. In this case, the stochastic acceleration process extends the power-law spectrum cutoff energy of Galactic cosmic rays to the knee without changing the spectral slope. This situation happens as long as the rate of stochastic acceleration is faster than 1/5 of the adiabatic cooling rate. A steeper spectrum of compressible plasma fluctuations that concentrate their power in long wavelengths will accelerate cosmic rays to the knee with a small bump before its cutoff in the comic-ray energy spectrum. This theory does not require a strong amplification of the magnetic field in the upstream interstellar medium in order to accelerate cosmic rays to the knee energy.

On the Slow time Geomagnetic field Modulation of Cosmic Rays

NASA Astrophysics Data System (ADS)

Okpala, K. C.; Egbunu, F.

2016-12-01

Cosmic rays of galactic origin are modulated by both heliospheric and geomagnetic conditions. The mutual (and mutually exclusive) contribution of both heliospheric and geomagnetic conditions to galactic cosmic rays (GCR) modulation is still an open question. While the rapid-time association of the galactic cosmic ray variation with different heliophysical and geophysical phenomena has been well studied, not so much attention has been paid to slow-time variations especially with regards to local effects. In this work, we employed monthly means of cosmic ray count rates from two mid latitude (Hermanus and Rome), and two higher latitude (Inuvik and Oulu) neutron monitors (NM), and compared their variability with geomagnetic stations that are in close proximity to the NMs. The data spans 1966 to 2008 and covers four (4) solar cycles. The difference (CRdiff)between the mean count rate of all days and the mean of the five quietest days for each month was compared with the Dst-related disturbance (Hdiff) derived from the nearby geomagnetic stations. Zeroth- and First- correlation between the cosmic ray parameters and geomagnetic parameters was performed to ascertain statistical association and test for spurious association. Our results show that solar activity is generally strongly correlated (>0.75) with mean strength of GCR count rate and geomagnetic field during individual solar cycles. The correlation between mean strength of cosmic ray intensity and Geomagnetic field strength is spurious and is basically moderated by the solar activity. The signature of convection driven disturbances at high latitude geomagnetic stations was evident during the declining phase of the solar cycles close to the solar minimums. The absence of this feature in the slow-time varying cosmic ray count rates in all stations, and in the mid latitude geomagnetic stations suggest that the local geomagnetic disturbance do not play a significant role in modulating the cosmic ray flux.

Adaptive slit beam shaping for direct laser written waveguides.

PubMed

Salter, P S; Jesacher, A; Spring, J B; Metcalf, B J; Thomas-Peter, N; Simmonds, R D; Langford, N K; Walmsley, I A; Booth, M J

2012-02-15

We demonstrate an improved method for fabricating optical waveguides in bulk materials by means of femtosecond laser writing. We use an LC spatial light modulator (SLM) to shape the beam focus by generating adaptive slit illumination in the pupil of the objective lens. A diffraction grating is applied in a strip across the SLM to simulate a slit, with the first diffracted order mapped onto the pupil plane of the objective lens while the zeroth order is blocked. This technique enables real-time control of the beam-shaping parameters during writing, facilitating the fabrication of more complicated structures than is possible using nonadaptive methods. Waveguides are demonstrated in fused silica with a coupling loss to single-mode fibers in the range of 0.2 to 0.5 dB and propagation loss <0.4 dB/cm.

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

PubMed

Schreckenbach, Georg

2002-12-16

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

Extension of the KLI approximation toward the exact optimized effective potential.

PubMed

Iafrate, G J; Krieger, J B

2013-03-07

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Extension of the KLI approximation toward the exact optimized effective potential

NASA Astrophysics Data System (ADS)

Iafrate, G. J.; Krieger, J. B.

2013-03-01

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Zero-order bows in radially inhomogeneous spheres: direct and inverse problems.

PubMed

Adam, John A

2011-10-01

Zero-order ray paths are examined in radially inhomogeneous spheres with differentiable refractive index profiles. It is demonstrated that zero-order and sometimes twin zero-order bows can exist when the gradient of refractive index is sufficiently negative. Abel inversion is used to "recover" the refractive index profiles; it is therefore possible in principle to specify the nature and type of bows and determine the refractive index profile that induces them. This may be of interest in the field of rainbow refractometry and optical fiber studies. This ray-theoretic analysis has direct similarities with the phenomenon of "orbiting" and other phenomena in scattering theory and also in seismological, surface gravity wave, and gravitational "lensing" studies. For completeness these topics are briefly discussed in the appendixes; they may also be of pedagogic interest.

Experimental Methods for Studying the Hessdalen-Phenomenon in the Light of the Proposed Theories: A Comparative Overview

NASA Astrophysics Data System (ADS)

Teodorani, M.; Strand, E.

Unexplained plasma-like atmospheric `light balls' are observed at very low altitudes during alternate phases of maximum and minimum in the Hessdalen area, located in central Norway. Several theories are presented in order to explain the observed phenomenon; among these: piezo-electricity from rocks, atmospheric ionization triggered by solar activity and cosmic rays. The presented study is aimed at proposing the use of a dedicated instrumental set-up, research experimental procedures and methods in order to prove or disprove every single theory: in this context several kinds of observational techniques, measurement strategies and physical tests of tactical relevance are discussed in detail. An introduction on any considered theory is presented together with a detailed discussion regarding the subsequent experimental phase. For each specific theory brief descriptions of the observable parameters and of the essential instrumental choices and a detailed discussion of measurement procedures coupled with suitable flow-charts, are presented.

Effect of Spin Multiplicity in O2 Adsorption and Dissociation on Small Bimetallic AuAg Clusters.

PubMed

García-Cruz, Raúl; Poulain, Enrique; Hernández-Pérez, Isaías; Reyes-Nava, Juan A; González-Torres, Julio C; Rubio-Ponce, A; Olvera-Neria, Oscar

2017-08-17

To dispose of atomic oxygen, it is necessary the O 2 activation; however, an energy barrier must be overcome to break the O-O bond. This work presents theoretical calculations of the O 2 adsorption and dissociation on small pure Au n and Ag m and bimetallic Au n Ag m (n + m ≤ 6) clusters using the density functional theory (DFT) and the zeroth-order regular approximation (ZORA) to explicitly include scalar relativistic effects. The most stable Au n Ag m clusters contain a higher concentration of Au with Ag atoms located in the center of the cluster. The O 2 adsorption energy on pure and bimetallic clusters and the ensuing geometries depend on the spin multiplicity of the system. For a doublet multiplicity, O 2 is adsorbed in a bridge configuration, whereas for a triplet only one O-metal bond is formed. The charge transfer from metal toward O 2 occupies the σ* O-O antibonding natural bond orbital, which weakens the oxygen bond. The Au 3 ( 2 A) cluster presents the lowest activation energy to dissociate O 2 , whereas the opposite applies to the AuAg ( 3 A) system. In the O 2 activation, bimetallic clusters are not as active as pure Au n clusters due to the charge donated by Ag atoms being shared between O 2 and Au atoms.

Two dimensional J-matrix approach to quantum scattering

NASA Astrophysics Data System (ADS)

Olumegbon, Ismail Adewale

We present an extension of the J-matrix method of scattering to two dimensions in cylindrical coordinates. In the J-matrix approach we select a zeroth order Hamiltonian, H0, which is exactly solvable in the sense that we select a square integrable basis set that enable us to have an infinite tridiagonal representation for H0. Expanding the wavefunction in this basis makes the wave equation equivalent to a three-term recursion relation for the expansion coefficients. Consequently, finding solutions of the recursion relation is equivalent to solving the original H0 problem (i.e., determining the expansion coefficients of the system's wavefunction). The part of the original potential interaction which cannot be brought to an exact tridiagonal form is cut in an NxN basis space and its matrix elements are computed numerically using Gauss quadrature approach. Hence, this approach embodies powerful tools in the analysis of solutions of the wave equation by exploiting the intimate connection and interplay between tridiagonal matrices and the theory of orthogonal polynomials. In such analysis, one is at liberty to employ a wide range of well established methods and numerical techniques associated with these settings such as quadrature approximation and continued fractions. To demonstrate the utility, usefulness, and accuracy of the extended method we use it to obtain the bound states for an illustrative short range potential problem.

Two dimensional J-matrix approach to quantum scattering

NASA Astrophysics Data System (ADS)

Olumegbon, Ismail Adewale

2013-01-01

We present an extension of the J-matrix method of scattering to two dimensions in cylindrical coordinates. In the J-matrix approach we select a zeroth order Hamiltonian, H0, which is exactly solvable in the sense that we select a square integrable basis set that enable us to have an infinite tridiagonal representation for H0. Expanding the wavefunction in this basis makes the wave equation equivalent to a three-term recursion relation for the expansion coefficients. Consequently, finding solutions of the recursion relation is equivalent to solving the original H0 problem (i.e., determining the expansion coefficients of the system's wavefunction). The part of the original potential interaction which cannot be brought to an exact tridiagonal form is cut in an NxN basis space and its matrix elements are computed numerically using Gauss quadrature approach. Hence, this approach embodies powerful tools in the analysis of solutions of the wave equation by exploiting the intimate connection and interplay between tridiagonal matrices and the theory of orthogonal polynomials. In such analysis, one is at liberty to employ a wide range of well established methods and numerical techniques associated with these settings such as quadrature approximation and continued fractions. To demonstrate the utility, usefulness, and accuracy of the extended method we use it to obtain the bound states for an illustrative short range potential problem.

Addition by subtraction in coupled-cluster theory: a reconsideration of the CC and CI interface and the nCC hierarchy.

PubMed

Bartlett, Rodney J; Musiał, Monika

2006-11-28

The nCC hierarchy of coupled-cluster approximations, where n guarantees exactness for n electrons and all products of n electrons are derived and applied to several illustrative problems. The condition of exactness for n=2 defines nCCSD=2CC, with nCCSDT=3CC and nCCSDTQ=4CC being exact for three and four electrons. To achieve this, the minimum number of diagrams is evaluated, which is less than in the corresponding CC model. For all practical purposes, nCC is also the proper definition of a size-extensive CI. 2CC is also an orbitally invariant coupled electron pair approximation. The numerical results of nCC are close to those for the full CC variant, and in some cases are closer to the full CI reference result. As 2CC is exact for separated electron pairs, it is the natural zeroth-order approximation for the correlation problem in molecules with other effects introduced as these units start to interact. The nCC hierarchy of approximations has all the attractive features of CC including its size extensivity, orbital invariance, and orbital insensitivity, but in a conceptually appealing form suited to bond breaking, while being computationally less demanding. Excited states from the equation of motion (EOM-2CC) are also reported, which show results frequently approaching those of EOM-CCSDT.

Off-shell hydrodynamics from holography

DOE PAGES

Crossley, Michael; Glorioso, Paolo; Liu, Hong; ...

2016-02-18

In this article, we outline a program for obtaining an action principle for dissipative fluid dynamics by considering the holographic Wilsonian renormalization group applied to systems with a gravity dual. As a first step, in this paper we restrict to systems with a non-dissipative horizon. By integrating out gapped degrees of freedom in the bulk gravitational system between an asymptotic boundary and a horizon, we are led to a formulation of hydrodynamics where the dynamical variables are not standard velocity and temperature fields, but the relative embedding of the boundary and horizon hypersurfaces. At zeroth order, this action reduces tomore » that proposed by Dubovsky et al. as an off-shell formulation of ideal fluid dynamics.« less

Nonlinear radiative heat flux and heat source/sink on entropy generation minimization rate

NASA Astrophysics Data System (ADS)

Hayat, T.; Khan, M. Waleed Ahmed; Khan, M. Ijaz; Alsaedi, A.

2018-06-01

Entropy generation minimization in nonlinear radiative mixed convective flow towards a variable thicked surface is addressed. Entropy generation for momentum and temperature is carried out. The source for this flow analysis is stretching velocity of sheet. Transformations are used to reduce system of partial differential equations into ordinary ones. Total entropy generation rate is determined. Series solutions for the zeroth and mth order deformation systems are computed. Domain of convergence for obtained solutions is identified. Velocity, temperature and concentration fields are plotted and interpreted. Entropy equation is studied through nonlinear mixed convection and radiative heat flux. Velocity and temperature gradients are discussed through graphs. Meaningful results are concluded in the final remarks.

Single-shot high aspect ratio bulk nanostructuring of fused silica using chirp-controlled ultrafast laser Bessel beams

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

Bhuyan, M. K.; Velpula, P. K.; Colombier, J. P.

2014-01-13

We report single-shot, high aspect ratio nanovoid fabrication in bulk fused silica using zeroth order chirp-controlled ultrafast laser Bessel beams. We identify a unique laser pulse length and energy dependence of the physical characteristics of machined structures over which nanovoids of diameter in the range 200–400 nm and aspect ratios exceeding 1000 can be fabricated. A mechanism based on the axial energy deposition of nonlinear ultrashort Bessel beams and subsequent material densification or rarefaction in fused silica is proposed, intricating the non-diffractive nature with the diffusing character of laser-generated free carriers. Fluid flow through nanochannel is also demonstrated.

Polarization analysis of diamond subwavelength gratings acting as space-variant birefringent elements

NASA Astrophysics Data System (ADS)

Piron, P.; Vargas Catalan, E.; Karlsson, M.

2018-02-01

Subwavelength gratings are gratings with a period smaller than the incident wavelength. They only allow the zeroth order of diffraction, they possess form birefringence and they can be modeled as birefringent plates. In this paper, we present the first results of an experimental method designed to measure their polarization properties. The method consists in measuring the variation of the light transmitted through two linear polarizers with the subwavelength component between them for several orientations of the polarizers. In this paper, the basic principles of the method are introduced and the experimental setup is presented. Several types of components are numerically studied and the optical measurements of one component are presented.

Cosmic ray diffusion: Report of the Workshop in Cosmic Ray Diffusion Theory

NASA Technical Reports Server (NTRS)

Birmingham, T. J.; Jones, F. C.

1975-01-01

A workshop in cosmic ray diffusion theory was held at Goddard Space Flight Center on May 16-17, 1974. Topics discussed and summarized are: (1) cosmic ray measurements as related to diffusion theory; (2) quasi-linear theory, nonlinear theory, and computer simulation of cosmic ray pitch-angle diffusion; and (3) magnetic field fluctuation measurements as related to diffusion theory.

Characterization and correction of eddy-current artifacts in unipolar and bipolar diffusion sequences using magnetic field monitoring.

PubMed

Chan, Rachel W; von Deuster, Constantin; Giese, Daniel; Stoeck, Christian T; Harmer, Jack; Aitken, Andrew P; Atkinson, David; Kozerke, Sebastian

2014-07-01

Diffusion tensor imaging (DTI) of moving organs is gaining increasing attention but robust performance requires sequence modifications and dedicated correction methods to account for system imperfections. In this study, eddy currents in the "unipolar" Stejskal-Tanner and the velocity-compensated "bipolar" spin-echo diffusion sequences were investigated and corrected for using a magnetic field monitoring approach in combination with higher-order image reconstruction. From the field-camera measurements, increased levels of second-order eddy currents were quantified in the unipolar sequence relative to the bipolar diffusion sequence while zeroth and linear orders were found to be similar between both sequences. Second-order image reconstruction based on field-monitoring data resulted in reduced spatial misalignment artifacts and residual displacements of less than 0.43 mm and 0.29 mm (in the unipolar and bipolar sequences, respectively) after second-order eddy-current correction. Results demonstrate the need for second-order correction in unipolar encoding schemes but also show that bipolar sequences benefit from second-order reconstruction to correct for incomplete intrinsic cancellation of eddy-currents. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Off-axis digital holographic microscopy with LED illumination based on polarization filtering.

PubMed

Guo, Rongli; Yao, Baoli; Gao, Peng; Min, Junwei; Zhou, Meiling; Han, Jun; Yu, Xun; Yu, Xianghua; Lei, Ming; Yan, Shaohui; Yang, Yanlong; Dan, Dan; Ye, Tong

2013-12-01

A reflection mode digital holographic microscope with light emitting diode (LED) illumination and off-axis interferometry is proposed. The setup is comprised of a Linnik interferometer and a grating-based 4f imaging unit. Both object and reference waves travel coaxially and are split into multiple diffraction orders in the Fourier plane by the grating. The zeroth and first orders are filtered by a polarizing array to select orthogonally polarized object waves and reference waves. Subsequently, the object and reference waves are combined again in the output plane of the 4f system, and then the hologram with uniform contrast over the entire field of view can be acquired with the aid of a polarizer. The one-shot nature in the off-axis configuration enables an interferometric recording time on a millisecond scale. The validity of the proposed setup is illustrated by imaging nanostructured substrates, and the experimental results demonstrate that the phase noise is reduced drastically by an order of 68% when compared to a He-Ne laser-based result.

Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations.

PubMed

Giese, Timothy J; York, Darrin M

2010-12-28

We extend the Kohn-Sham potential energy expansion (VE) to include variations of the kinetic energy density and use the VE formulation with a 6-31G* basis to perform a "Jacob's ladder" comparison of small molecule properties using density functionals classified as being either LDA, GGA, or meta-GGA. We show that the VE reproduces standard Kohn-Sham DFT results well if all integrals are performed without further approximation, and there is no substantial improvement in using meta-GGA functionals relative to GGA functionals. The advantages of using GGA versus LDA functionals becomes apparent when modeling hydrogen bonds. We furthermore examine the effect of using integral approximations to compute the zeroth-order energy and first-order matrix elements, and the results suggest that the origin of the short-range repulsive potential within self-consistent charge density-functional tight-binding methods mainly arises from the approximations made to the first-order matrix elements.

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

NASA Technical Reports Server (NTRS)

Huang, K.-N.; Aoyagi, M.; Mark, H.; Chen, M. H.; Crasemann, B.

1976-01-01

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

A Unified Model for Predicting the Open Hole Tensile and Compressive Strengths of Composite Laminates for Aerospace Applications

NASA Technical Reports Server (NTRS)

Davidson, Paul; Pineda, Evan J.; Heinrich, Christian; Waas, Anthony M.

2013-01-01

The open hole tensile and compressive strengths are important design parameters in qualifying fiber reinforced laminates for a wide variety of structural applications in the aerospace industry. In this paper, we present a unified model that can be used for predicting both these strengths (tensile and compressive) using the same set of coupon level, material property data. As a prelude to the unified computational model that follows, simplified approaches, referred to as "zeroth order", "first order", etc. with increasing levels of fidelity are first presented. The results and methods presented are practical and validated against experimental data. They serve as an introductory step in establishing a virtual building block, bottom-up approach to designing future airframe structures with composite materials. The results are useful for aerospace design engineers, particularly those that deal with airframe design.

Novel 2D CRLH TL and Its ZOR and FOR Applied on Dual-Band Omnidirectional Radiation Antenna

NASA Astrophysics Data System (ADS)

Li, Tian-Peng; Wang, Guang-Ming; Duan, Feifei; Zhou, Cheng; Tan, Rui-Lian

2015-11-01

A new type of two-dimensional (2D) composite right/left-handed transmission lines (CRLH TL) which is composed of four one-dimensional (1D) CRLH TL is proposed in this letter. Each 1D CRLH TL consists of three metallic vias added for shunt inductance and an etched patch slot for series capacitance. Based on this structure, an antenna operating on zeroth-order resonance (ZOR) and first-order resonance (FOR) is designed and fabricated. By taking advantage of coaxially center feed and symmetric structure, a well omnidirectional radiation in XoY plane both in ZOR and FOR and a homogeneously suppressed cross-polarization is obtained. Also, the antenna has a gain value of 2.06 dB in ZOR f1 = 3.52 GHz and 2.94 dB in FOR f2 = 5.25 GHz, respectively.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

Heavy dark matter annihilation from effective field theory.

PubMed

Ovanesyan, Grigory; Slatyer, Tracy R; Stewart, Iain W

2015-05-29

We formulate an effective field theory description for SU(2)_{L} triplet fermionic dark matter by combining nonrelativistic dark matter with gauge bosons in the soft-collinear effective theory. For a given dark matter mass, the annihilation cross section to line photons is obtained with 5% precision by simultaneously including Sommerfeld enhancement and the resummation of electroweak Sudakov logarithms at next-to-leading logarithmic order. Using these results, we present more accurate and precise predictions for the gamma-ray line signal from annihilation, updating both existing constraints and the reach of future experiments.

Probing the Spatial Distribution of the Interstellar Dust Medium by High Angular Resolution X-ray Halos of Point Sources

NASA Astrophysics Data System (ADS)

Xiang, Jingen

X-rays are absorbed and scattered by dust grains when they travel through the interstellar medium. The scattering within small angles results in an X-ray ``halo''. The halo properties are significantly affected by the energy of radiation, the optical depth of the scattering, the grain size distributions and compositions, and the spatial distribution of dust along the line of sight (LOS). Therefore analyzing the X-ray halo properties is an important tool to study the size distribution and spatial distribution of interstellar grains, which plays a central role in the astrophysical study of the interstellar medium, such as the thermodynamics and chemistry of the gas and the dynamics of star formation. With excellent angular resolution, good energy resolution and broad energy band, the Chandra ACIS is so far the best instrument for studying the X-ray halos. But the direct images of bright sources obtained with ACIS usually suffer from severe pileup which prevents us from obtaining the halos in small angles. We first improve the method proposed by Yao et al to resolve the X-ray dust scattering halos of point sources from the zeroth order data in CC-mode or the first order data in TE mode with Chandra HETG/ACIS. Using this method we re-analyze the Cygnus X-1 data observed with Chandra. Then we studied the X-ray dust scattering halos around 17 bright X-ray point sources using Chandra data. All sources were observed with the HETG/ACIS in CC-mode or TE-mode. Using the interstellar grain models of WD01 model and MRN model to fit the halo profiles, we get the hydrogen column densities and the spatial distributions of the scattering dust grains along the line of sights (LOS) to these sources. We find there is a good linear correlation not only between the scattering hydrogen column density from WD01 model and the one from MRN model, but also between N_{H} derived from spectral fits and the one derived from the grain models WD01 and MRN (except for GX 301-2 and Vela X-1): N_{H,WD01} = (0.720±0.009) × N_{H,abs} + (0.051±0.013) and N_{H, MRN} = (1.156±0.016) × N_{H,abs} + (0.062±0.024) in the units 10^{22} cm^{-2}. Then the correlation between FHI and N_{H} is obtained. Both WD01 model and MRN model fits show that the scattering dust density very close to these sources is much higher than the normal interstellar medium and we consider it is the evidence of molecular clouds around these X-ray binaries. We also find that there is the linear correlation between the effective distance through the galactic dust layer and hydrogen scattering olumn density N_{H} excluding the one in x=0.99-1.0 but the correlation does not exist between he effective distance and the N_{H} in x=0.99-1.0. It shows that the dust nearby the X-ray sources is not the dust from galactic disk. Then we estimate the structure and density of the stellar wind around the special X-ray pulsars Vela X-1 and GX 301-2. Finally we discuss the possibility of probing the three dimensional structure of the interstellar using the X-ray halos of the transient sources, probing the spatial distributions of interstellar dust medium nearby the point sources, even the structure of the stellar winds using higher angular resolution X-ray dust scattering halos and testing the model that the black hole can be formed from the direct collapse of a massive star without supernova using the statistical distribution of the dust density nearby the X-ray binaries.

Order of Magnitude Sensitivity Increase in X-ray Fluorescence Computed Tomography (XFCT) Imaging With an Optimized Spectro-Spatial Detector Configuration: Theory and Simulation

PubMed Central

Ahmad, Moiz; Bazalova, Magdalena; Xiang, Liangzhong

2014-01-01

The purpose of this study was to increase the sensitivity of XFCT imaging by optimizing the data acquisition geometry for reduced scatter X-rays. The placement of detectors and detector energy window were chosen to minimize scatter X-rays. We performed both theoretical calculations and Monte Carlo simulations of this optimized detector configuration on a mouse-sized phantom containing various gold concentrations. The sensitivity limits were determined for three different X-ray spectra: a monoenergetic source, a Gaussian source, and a conventional X-ray tube source. Scatter X-rays were minimized using a backscatter detector orientation (scatter direction > 110° to the primary X-ray beam). The optimized configuration simultaneously reduced the number of detectors and improved the image signal-to-noise ratio. The sensitivity of the optimized configuration was 10 µg/mL (10 pM) at 2 mGy dose with the mono-energetic source, which is an order of magnitude improvement over the unoptimized configuration (102 pM without the optimization). Similar improvements were seen with the Gaussian spectrum source and conventional X-ray tube source. The optimization improvements were predicted in the theoretical model and also demonstrated in simulations. The sensitivity of XFCT imaging can be enhanced by an order of magnitude with the data acquisition optimization, greatly enhancing the potential of this modality for future use in clinical molecular imaging. PMID:24770916

Order of magnitude sensitivity increase in X-ray Fluorescence Computed Tomography (XFCT) imaging with an optimized spectro-spatial detector configuration: theory and simulation.

PubMed

Ahmad, Moiz; Bazalova, Magdalena; Xiang, Liangzhong; Xing, Lei

2014-05-01

The purpose of this study was to increase the sensitivity of XFCT imaging by optimizing the data acquisition geometry for reduced scatter X-rays. The placement of detectors and detector energy window were chosen to minimize scatter X-rays. We performed both theoretical calculations and Monte Carlo simulations of this optimized detector configuration on a mouse-sized phantom containing various gold concentrations. The sensitivity limits were determined for three different X-ray spectra: a monoenergetic source, a Gaussian source, and a conventional X-ray tube source. Scatter X-rays were minimized using a backscatter detector orientation (scatter direction > 110(°) to the primary X-ray beam). The optimized configuration simultaneously reduced the number of detectors and improved the image signal-to-noise ratio. The sensitivity of the optimized configuration was 10 μg/mL (10 pM) at 2 mGy dose with the mono-energetic source, which is an order of magnitude improvement over the unoptimized configuration (102 pM without the optimization). Similar improvements were seen with the Gaussian spectrum source and conventional X-ray tube source. The optimization improvements were predicted in the theoretical model and also demonstrated in simulations. The sensitivity of XFCT imaging can be enhanced by an order of magnitude with the data acquisition optimization, greatly enhancing the potential of this modality for future use in clinical molecular imaging.

Magnetic properties of strained multiferroic CoC r2O4 : A soft x-ray study

NASA Astrophysics Data System (ADS)

Windsor, Y. W.; Piamonteze, C.; Ramakrishnan, M.; Scaramucci, A.; Rettig, L.; Huever, J. A.; Bothschafter, E. M.; Bingham, N. S.; Alberca, A.; Avula, S. R. V.; Noheda, B.; Staub, U.

2017-06-01

Using resonant soft x-ray techniques we follow the magnetic behavior of a strained epitaxial film of CoC r2O4 , a type-II multiferroic. The film is [110] oriented, such that both the ferroelectric and ferromagnetic moments can coexist in-plane. X-ray magnetic circular dichroism (XMCD) is used in scattering and in transmission modes to probe the magnetization of Co and Cr separately. The transmission measurements utilized x-ray excited optical luminescence from the substrate. Resonant soft x-ray diffraction (RXD) was used to study the magnetic order of the low temperature phase. The XMCD signals of Co and Cr appear at the same ordering temperature TC≈90 K , and are always opposite in sign. The coercive field of the Co and of Cr moments is the same, and is approximately two orders of magnitude higher than in bulk. Through sum rules analysis an enlarged C o2 + orbital moment (mL) is found, which can explain this hardening. The RXD signal of the (q q 0) reflection appears below TS, the same ordering temperature as the conical magnetic structure in bulk, indicating that this phase remains multiferroic under strain. To describe the azimuthal dependence of this reflection, a slight modification is required to the spin model proposed by the conventional Lyons-Kaplan-Dwight-Menyuk theory for magnetic spinels.

Self-accelerating universe in scalar-tensor theories after GW170817

NASA Astrophysics Data System (ADS)

Crisostomi, Marco; Koyama, Kazuya

2018-04-01

The recent simultaneous detection of gravitational waves and a gamma-ray burst from a neutron star merger significantly shrank the space of viable scalar-tensor theories by demanding that the speed of gravity is equal to that of light. The survived theories belong to the class of degenerate higher order scalar-tensor theories. We study whether these theories are suitable as dark energy candidates. We find scaling solutions in the matter dominated universe that lead to de Sitter solutions at late times without the cosmological constant, realizing self-acceleration. We evaluate quasistatic perturbations around self-accelerating solutions and show that the stringent constraints coming from astrophysical objects and gravitational waves can be satisfied, leaving interesting possibilities to test these theories by cosmological observations.

Accuracy of the Generalized Self-Consistent Method in Modelling the Elastic Behaviour of Periodic Composites

NASA Technical Reports Server (NTRS)

Walker, Kevin P.; Freed, Alan D.; Jordan, Eric H.

1993-01-01

Local stress and strain fields in the unit cell of an infinite, two-dimensional, periodic fibrous lattice have been determined by an integral equation approach. The effect of the fibres is assimilated to an infinite two-dimensional array of fictitious body forces in the matrix constituent phase of the unit cell. By subtracting a volume averaged strain polarization term from the integral equation we effectively embed a finite number of unit cells in a homogenized medium in which the overall stress and strain correspond to the volume averaged stress and strain of the constrained unit cell. This paper demonstrates that the zeroth term in the governing integral equation expansion, which embeds one unit cell in the homogenized medium, corresponds to the generalized self-consistent approximation. By comparing the zeroth term approximation with higher order approximations to the integral equation summation, both the accuracy of the generalized self-consistent composite model and the rate of convergence of the integral summation can be assessed. Two example composites are studied. For a tungsten/copper elastic fibrous composite the generalized self-consistent model is shown to provide accurate, effective, elastic moduli and local field representations. The local elastic transverse stress field within the representative volume element of the generalized self-consistent method is shown to be in error by much larger amounts for a composite with periodically distributed voids, but homogenization leads to a cancelling of errors, and the effective transverse Young's modulus of the voided composite is shown to be in error by only 23% at a void volume fraction of 75%.

Combinatorial Broadening Mechanism of O-H Stretching Bands in H-Bonded Molecular Clusters

NASA Astrophysics Data System (ADS)

Pitsevich, G. A.; Doroshenko, I. Yu.; Pogorelov, V. E.; Pettersson, L. G. M.; Sablinskas, V.; Sapeshko, V. V.; Balevicius, V.

2016-07-01

A new mechanism for combinatorial broadening of donor-OH stretching-vibration absorption bands in molecular clusters with H-bonds is proposed. It enables the experimentally observed increase of the O-H stretching-vibration bandwidth with increasing number of molecules in H-bonded clusters to be explained. Knowledge of the half-width of the OH stretching-vibration absorption band in the dimer and the number of H-bonds in the analyzed cluster is suffi cient in the zeroth-order approximation to estimate the O-H stretching-absorption bands in clusters containing several molecules. Good agreement between the calculated and published experimental half-widths of the OH stretching-vibration absorption bands in MeOH and PrOH clusters was obtained using this approach.

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4.

PubMed

Qu, Chen; Bowman, Joel M

2016-07-14

Semiclassical quantization of vibrational energies, using adiabatic switching (AS), is applied to CH4 using a recent ab initio potential energy surface, for which exact quantum calculations of vibrational energies are available. Details of the present calculations, which employ a harmonic normal-mode zeroth-order Hamiltonian, emphasize the importance of transforming to the Eckart frame during the propagation of the adiabatically switched Hamiltonian. The AS energies for the zero-point, and fundamental excitations of two modes are in good agreement with the quantum ones. The use of AS in the context of quasi-classical trajectory calculations is revisited, following previous work reported in 1995, which did not recommend the procedure. We come to a different conclusion here.

Linearity of the Faraday-rotation-type ac magnetic-field sensor with a ferrimagnetic or ferromagnetic rotator film

NASA Astrophysics Data System (ADS)

Mori, Hiroshi; Asahara, Yousuke

1996-03-01

We analyze the linearity and modulation depth of ac magnetic-field sensors or current sensors, using a ferrimagnetic or ferromagnetic film as the Faraday rotator and employing the detection of only the zeroth-order optical diffraction component from the rotator. It is theoretically shown that for this class of sensor the condition of a constant modulation depth and that of a constant ratio error give an identical series of curves for the relationship between Faraday rotation angle greater than or equals V and polarizer/analyzer relative angle Phi . We give some numerical examples to demonstrate the usefulness of the result with reference to a rare-earth iron garnet film as the rotator.

Transverse circular-polarized Bessel beam generation by inward cylindrical aperture distribution.

PubMed

Pavone, S C; Ettorre, M; Casaletti, M; Albani, M

2016-05-16

In this paper the focusing capability of a radiating aperture implementing an inward cylindrical traveling wave tangential electric field distribution directed along a fixed polarization unit vector is investigated. In particular, it is shown that such an aperture distribution generates a non-diffractive Bessel beam whose transverse component (with respect to the normal of the radiating aperture) of the electric field takes the form of a zero-th order Bessel function. As a practical implementation of the theoretical analysis, a circular-polarized Bessel beam launcher, made by a radial parallel plate waveguide loaded with several slot pairs, arranged on a spiral pattern, is designed and optimized. The proposed launcher performance agrees with the theoretical model and exhibits an excellent polarization purity.

Double-quantum homonuclear rotary resonance: Efficient dipolar recovery in magic-angle spinning nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Nielsen, N. C.; Bildsøe, H.; Jakobsen, H. J.; Levitt, M. H.

1994-08-01

We describe an efficient method for the recovery of homonuclear dipole-dipole interactions in magic-angle spinning NMR. Double-quantum homonuclear rotary resonance (2Q-HORROR) is established by fulfilling the condition ωr=2ω1, where ωr is the sample rotation frequency and ω1 is the nutation frequency around an applied resonant radio frequency (rf) field. This resonance can be used for double-quantum filtering and measurement of homonuclear dipolar interactions in the presence of magic-angle spinning. The spin dynamics depend only weakly on crystallite orientation allowing good performance for powder samples. Chemical shift effects are suppressed to zeroth order. The method is demonstrated for singly and doubly 13C labeled L-alanine.

Discontinuity-free edge-diffraction model for characterization of focused wave fields.

PubMed

Sedukhin, Andrey G

2010-03-01

A model of discontinuity-free edge diffraction is proposed that is valid in the framework of the scalar Debye approximation and describes the formation process and approximate structure of the stationary diffracted field of a monochromatic converging spherical wave of limited angular opening throughout the whole space about the focus. The field is represented semianalytically in terms of the sum of a direct quasi-spherical wave and two edge quasi-conical waves of the zeroth and first order. The angular spectrum amplitudes of all these waves have smooth continuous variations of the real and imaginary parts in polar angle and radius, the separable nonanalytic functions defining the polar-angle variations of the amplitudes being found by optimization techniques.

Surface induced smectic order in ionic liquids - an X-ray reflectivity study of [C22C1im]+[NTf2].

PubMed

Mars, Julian; Hou, Binyang; Weiss, Henning; Li, Hailong; Konovalov, Oleg; Festersen, Sven; Murphy, Bridget M; Rütt, Uta; Bier, Markus; Mezger, Markus

2017-10-11

Surface induced smectic order was found for the ionic liquid 1-methyl-3-docosylimidazolium bis(trifluoromethlysulfonyl)imide by X-ray reflectivity and grazing incidence scattering experiments. Near the free liquid surface, an ordered structure of alternating layers composed of polar and non-polar moieties is observed. This leads to an oscillatory interfacial profile perpendicular to the liquid surface with a periodicity of 3.7 nm. Small angle X-ray scattering and polarized light microscopy measurements suggest that the observed surface structure is related to fluctuations into a metastable liquid crystalline SmA 2 phase that was found by supercooling the bulk liquid. The observed surface ordering persists up to 157 °C, i.e. more than 88 K above the bulk melting temperature of 68.1 °C. Close to the bulk melting point, we find a thickness of the ordered layer of L = 30 nm. The dependency of L(τ) = Λ ln(τ/τ 1 ) vs. reduced temperature τ follows a logarithmic growth law. In agreement with theory, the pre-factor Λ is governed by the correlation length of the isotropic bulk phase.

Persistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study.

PubMed

Grzelak, Adam; Gawraczyński, Jakub; Jaroń, Tomasz; Somayazulu, Maddury; Derzsi, Mariana; Struzhkin, Viktor; Grochala, Wojciech

2017-05-15

The X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or Ag I Ag III O 2 , which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive phase transitions occur: the first-order phase transition occurs between 16.1 GPa and 19.7 GPa, and a second-order phase transition occurs at ca. 40 GPa. All polymorphic forms host the square planar [Ag III O 4 ] units typical of low-spin Ag III . The disproportionated Imma form persists at least up to 74.8 GPa, as indicated by Raman spectra. Theoretical hybrid density functional theory (DFT) calculations show that the first-order transition is phonon-driven. AgO stubbornly remains disproportionated up to at least 100 GPa-in striking contrast to its copper analogue-and the fundamental band gap of AgO is ∼0.3 eV at this pressure and is weakly pressure-dependent. Metallization of AgO is yet to be achieved.

Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments

NASA Astrophysics Data System (ADS)

Gaudin, J.; Fourment, C.; Cho, B. I.; Engelhorn, K.; Galtier, E.; Harmand, M.; Leguay, P. M.; Lee, H. J.; Nagler, B.; Nakatsutsumi, M.; Ozkan, C.; Störmer, M.; Toleikis, S.; Tschentscher, Th; Heimann, P. A.; Dorchies, F.

2014-04-01

The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called ``molecular movie'' within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level of the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes.

Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments

PubMed Central

Gaudin, J.; Fourment, C.; Cho, B. I.; Engelhorn, K.; Galtier, E.; Harmand, M.; Leguay, P. M.; Lee, H. J.; Nagler, B.; Nakatsutsumi, M.; Ozkan, C.; Störmer, M.; Toleikis, S.; Tschentscher, Th; Heimann, P. A.; Dorchies, F.

2014-01-01

The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called “molecular movie” within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level of the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes. PMID:24740172

Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments

DOE PAGES

Gaudin, J.; Fourment, C.; Cho, B. I.; ...

2014-04-17

The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called “molecular movie” within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level ofmore » the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes.« less

A novel technique to produce x-rays for XRF, medical, and scientific purposes

NASA Astrophysics Data System (ADS)

Camara, Carlos G.; Putterman, Seth J.; Kotowski, Andy

2015-08-01

A long-standing mystery in science is the process whereby charge spontaneously exchanges between different materials that are brought into contact. After thousands of years of study there is no ab initio theory of tribocharging. As such it is an area of R&D that is not yet tethered to the first principles of physics and is wide open for new inventions. In 2008, Camara et al at UCLA discovered that tribocharging in a moderate vacuum could be used to take X-ray images. Since then, we have improved the X-ray output by 6 orders of magnitude and controlled the emission for use in a commercial product. Here we present an overview of this technology for use in X-ray fluorescence and X-ray imaging.

Teaching Fourier optics through ray matrices

NASA Astrophysics Data System (ADS)

Moreno, I.; Sánchez-López, M. M.; Ferreira, C.; Davis, J. A.; Mateos, F.

2005-03-01

In this work we examine the use of ray-transfer matrices for teaching and for deriving some topics in a Fourier optics course, exploiting the mathematical simplicity of ray matrices compared to diffraction integrals. A simple analysis of the physical meaning of the elements of the ray matrix provides a fast derivation of the conditions to obtain the optical Fourier transform. We extend this derivation to fractional Fourier transform optical systems, and derive the order of the transform from the ray matrix. Some examples are provided to stress this point of view, both with classical and with graded index lenses. This formulation cannot replace the complete explanation of Fourier optics provided by the wave theory, but it is a complementary tool useful to simplify many aspects of Fourier optics and to relate them to geometrical optics.

Ultrahigh-energy Cosmic Rays from Fanaroff Riley class II radio galaxies

NASA Astrophysics Data System (ADS)

Rachen, Joerg; Biermann, Peter L.

1992-08-01

The hot spots of very powerful radio galaxies (Fanaroff Riley class II) are argued to be the sources of the ultrahigh energy component in Cosmic Rays. We present calculations of Cosmic Ray transport in an evolving universe, taking the losses against the microwave background properly into account. As input we use the models for the cosmological radio source evolution derived by radioastronomers (mainly Peacock 1985). The model we adopt for the acceleration in the radio hot spots has been introduced by Biermann and Strittmatter (1987), and Meisenheimer et al. (1989) and is based on first order Fermi theory of particle acceleration at shocks (see, e.g., Drury 1983). As an unknown the actual proportion of energy density in protons enters, which together with structural uncertainties in the hot spots should introduce no more than one order of magnitude in uncertainty: We easily reproduce the observed spectra of high energy cosmic rays. It follows that scattering of charged energetic particles in intergalactic space must be sufficiently small in order to obtain contributions from sources as far away as even the nearest Fanaroff Riley class II radio galaxies. This implies a strong constraint on the turbulent magnetic field in intergalactic space.

Ultracold fermions in a one-dimensional bipartite optical lattice: Metal-insulator transitions driven by shaking

NASA Astrophysics Data System (ADS)

Di Liberto, M.; Malpetti, D.; Japaridze, G. I.; Morais Smith, C.

2014-08-01

We theoretically investigate the behavior of a system of fermionic atoms loaded in a bipartite one-dimensional optical lattice that is under the action of an external time-periodic driving force. By using Floquet theory, an effective model is derived. The bare hopping coefficients are renormalized by zeroth-order Bessel functions of the first kind with different arguments for the nearest-neighbor and next-nearest-neighbor hopping. The insulating behavior characterizing the system at half filling in the absence of driving is dynamically suppressed, and for particular values of the driving parameter the system becomes either a standard metal or an unconventional metal with four Fermi points. The existence of the four-Fermi-point metal relies on the fact that, as a consequence of the shaking procedure, the next-nearest-neighbor hopping coefficients become significant compared to the nearest-neighbor ones. We use the bosonization technique to investigate the effect of on-site Hubbard interactions on the four-Fermi-point metal-insulator phase transition. Attractive interactions are expected to enlarge the regime of parameters where the unconventional metallic phase arises, whereas repulsive interactions reduce it. This metallic phase is known to be a Luther-Emery liquid (spin-gapped metal) for both repulsive and attractive interactions, contrary to the usual Hubbard model, which exhibits a Mott-insulator phase for repulsive interactions. Ultracold fermions in driven one-dimensional bipartite optical lattices provide an interesting platform for the realization of this long-studied four-Fermi-point unconventional metal.

Modeling sound propagation in a waveguide with a gas-saturated sedimentary layer

NASA Astrophysics Data System (ADS)

Yarina, M. V.

2017-11-01

There was developed an acoustic wave propagation model in a waveguide, where the bottom is represented as a gas-saturated layer. This study uses the ray theory because the investigation of shallow reservoirs with a gas-saturated bottom requires modeling the sound field on short distances. The theory takes into account the rays passing through a gas-saturated layer. The obtained model was used in order to define the distance and the depth of the receiving array (in a horizontal position) elements. The experiment was carried out in the Klyazma reservoir in 2014. In accordance with the peculiarities of the experiment (short distance between receiving array and radiator; irregular array of the radiated signal) there was designed an algorithm agreed with the processing environment in the time domain.

Early development of rostrum saw-teeth in a fossil ray tests classical theories of the evolution of vertebrate dentitions.

PubMed

Smith, Moya Meredith; Riley, Alex; Fraser, Gareth J; Underwood, Charlie; Welten, Monique; Kriwet, Jürgen; Pfaff, Cathrin; Johanson, Zerina

2015-10-07

In classical theory, teeth of vertebrate dentitions evolved from co-option of external skin denticles into the oral cavity. This hypothesis predicts that ordered tooth arrangement and regulated replacement in the oral dentition were also derived from skin denticles. The fossil batoid ray Schizorhiza stromeri (Chondrichthyes; Cretaceous) provides a test of this theory. Schizorhiza preserves an extended cartilaginous rostrum with closely spaced, alternating saw-teeth, different from sawfish and sawsharks today. Multiple replacement teeth reveal unique new data from micro-CT scanning, showing how the 'cone-in-cone' series of ordered saw-teeth sets arrange themselves developmentally, to become enclosed by the roots of pre-existing saw-teeth. At the rostrum tip, newly developing saw-teeth are present, as mineralized crown tips within a vascular, cartilaginous furrow; these reorient via two 90° rotations then relocate laterally between previously formed roots. Saw-tooth replacement slows mid-rostrum where fewer saw-teeth are regenerated. These exceptional developmental data reveal regulated order for serial self-renewal, maintaining the saw edge with ever-increasing saw-tooth size. This mimics tooth replacement in chondrichthyans, but differs in the crown reorientation and their enclosure directly between roots of predecessor saw-teeth. Schizorhiza saw-tooth development is decoupled from the jaw teeth and their replacement, dependent on a dental lamina. This highly specialized rostral saw, derived from diversification of skin denticles, is distinct from the dentition and demonstrates the potential developmental plasticity of skin denticles. © 2015 The Authors.

Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

NASA Astrophysics Data System (ADS)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine the unknown HK functional, associated with the theorem of Hohenberg and Kohn. The latter is provided by the calculation of helium correlation energy, where we test approximating the second-order density function by the leading term of its McLaurin's series expansion.

X-ray nanofocusing by kinoform lenses: A comparative study using different modeling approaches

NASA Astrophysics Data System (ADS)

Yan, Hanfei

2010-02-01

We conduct a comparative study on various kinoform lenses (KLs) for x-ray nanofocusing by using the geometrical theory, the dynamical diffraction theory, and the beam propagation method. This study shows that the geometrical theory becomes invalid to describe the performance of a KL for nanofocusing. The strong edge diffraction effect from individual lens element, which distorts the desired wave field, leads to a reduction in the effective numerical aperture and imposes a limit on how small a focus a KL can achieve. Because this effect is associated with a finite thickness of a lens, larger lens thickness depicts a stronger distortion. We find that a short KL where all lens elements are folded back to a single plane shows an illumination preference: if the illuminating geometry is in favor of the Bragg diffraction for a focusing order, its performance is enhanced and vice versa. We also find that a short KL usually outperforms its long version where all lens elements do not lie in a single plane because the short one suffers less the wave field distortion due to the edge diffraction. Simulation results suggest that for a long KL, an adaptive lens design is needed to correct the wave field distortion in order to achieve a better performance.

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

Imazono, Takashi, E-mail: imazono.takashi@jaea.go.jp; Koike, Masato; Nagano, Tetsuya

Efficiently detecting the B-K emission band around 6.76 nm from a trace concentration of boron in steel compounds has motivated a theoretical exploration of means of increasing the diffraction efficiency of a laminar grating with carbon overcoating. To experimentally evaluate this enhancement, a Ni grating was coated with a high-density carbon film, i.e., diamond-like carbon (DLC). The first order diffraction efficiencies of the Ni gratings coated with and without DLC were measured to be 25.8 % and 16.9 %, respectively, at a wavelength of 6.76 nm and an angle of incidence of 87.07°. The ratio of diffraction efficiency obtained experimentallymore » vs. that calculated by numerical simulation is 0.87 for the DLC-coated Ni grating. The diffraction efficiency of a Ni grating coated with a low-density carbon film, amorphous carbon (a-C), was also slightly improved to be 19.6 %. Furthermore, a distinct minimum of the zeroth order lights of the two carbon-coated Ni gratings were observed at around 6.76 nm, which is coincident with the maximum of the first order light.« less

A real-time approximate optimal guidance law for flight in a plane

NASA Technical Reports Server (NTRS)

Feeley, Timothy S.; Speyer, Jason L.

1990-01-01

A real-time guidance scheme is presented for the problem of maximizing the payload into orbit subject to the equations of motion of a rocket over a nonrotating spherical earth. The flight is constrained to a path in the equatorial plane while reaching an orbital altitude at orbital injection speeds. The dynamics of the problem can be separated into primary and perturbation effects by a small parameter, epsilon, which is the ratio of the atmospheric scale height to the radius of the earth. The Hamilton-Jacobi-Bellman or dynamic programming equation is expanded in an asymptotic series where the zeroth-order term (epsilon = 0) can be obtained in closed form. The neglected perturbation terms are included in the higher-order terms of the expansion, which are determined from the solution of first-order linear partial differential equations requiring only integrations which are quadratures. The quadratures can be performed rapidly with emerging computer capability, so that real-time approximate optimization can be used to construct the launch guidance law. The application of this technique to flight in three-dimensions is made apparent from the solution presented.

Using Gagne's theory to teach chest X-ray interpretation.

PubMed

Belfield, Jane

2010-03-01

as a Radiologist providing teaching for medical students and junior doctors, I have spent time devising lesson plans. It is vital to know the aims and objectives prior to teaching sessions in order that the students benefit as much as possible. This article describes a lesson plan for interpretation of a chest X-Ray using a theory described by Robert Gagne. Gagne developed a model of instructional design, which provides information and interaction to enhance the learning process. This model is based on nine instructional events used during a teaching session. These are: gaining attention, informing the learner of the objective, stimulating recall of prior material, presenting the stimulus material, providing learning guidance, eliciting the performance, providing feedback, assessing the performance and enhancing retention and transfer. this article uses the nine points described by Gagne and describes a model of how to teach chest X-ray interpretation. Each of Gagne's points is illustrated with a specific example of how this would fit into the Radiology teaching session. Gagne's theory of instructional design can be adapted depending on the subject being taught. It is useful, both for the teacher and the student, to prepare a lesson plan in advance with knowledge of required aims and objectives. Having run teaching sessions which use Gagne's theory, students have given very positive feedback and as a teacher I found the lesson ran more smoothly. Blackwell Publishing Ltd 2010.

Geographical representation of radial orbit perturbations due to ocean tides: Implications for satellite altimetry

NASA Technical Reports Server (NTRS)

Bettadpur, Srinivas V.; Eanes, Richard J.

1994-01-01

In analogy to the geographical representation of the zeroth-order radial orbit perturbations due to the static geopotential, similar relationships have been derived for radial orbit perturbations due to the ocean tides. At each location these perturbations are seen to be coherent with the tide height variations. The study of this singularity is of obvious importance to the estimation of ocean tides from satellite altimeter data. We derive analytical expressions for the sensitivity of altimeter derived ocean tide models to the ocean tide force model induced errors in the orbits of the altimeter satellite. In particular, we focus on characterizing and quantifying the nonresonant tidal orbit perturbations, which cannot be adjusted into the empirical accelerations or radial perturbation adjustments commonly used during orbit determination and in altimeter data processing. As an illustration of the utility of this technique, we study the differences between a TOPEX/POSEIDON-derived ocean tide model and the Cartwright and Ray 1991 Geosat model. This analysis shows that nearly 60% of the variance of this difference for M(sub 2) can be explained by the Geosat radial orbit eror due to the omission of coefficients from the GEM-T2 background ocean tide model. For O(sub 1), K(sub 1), S(sub 2), and K(sub 2) the orbital effects account for approximately 10 to 40% of the variances of these differences. The utility of this technique to assessment of the ocean tide induced errors in the TOPEX/POSEIDON-derived tide models is also discussed.

Electronic wave function and binding effects in M-shell ionization of gold by protons

NASA Astrophysics Data System (ADS)

Pajek, M.; Banaś, D.; Jabłoński, Ł.; Mukoyama, T.

2018-02-01

The measured M-X-ray production cross sections for protons, which are used in the particle induced X-ray emission (PIXE) technique, are systematically underestimated for low impact energies by the ECPSSR and ECUSAR theories. These theories, which are based on the plane wave Born approximation (PWBA) and use the screened hydrogenic wave functions, include corrections for the projectile Coulomb deflection and electron relativistic and binding effects. In the present paper, in order to interpret the observed disagreement at low impact energies, the systematic calculations of the M-shell ionization cross sections for gold were performed using the semiclassical (SCA) and the binary encounter (BEA) approximations in order to identify a role of the electronic wave function and electron binding effects. In these calculations the different wave functions, from nonrelativistic hydrogenic to selfconsistent Dirac-Hartree-Fock, were considered and the binding effect was treated within extreme separated- (SA) and united-atoms (UA) limits. The results are discussed in details and the observed discrepancies are attributed to inadequate description of the electron binding effect at the lowest impact energies for which the molecular approach is required.

Electronic structure of ferromagnetic heavy fermion, YbPdSi, YbPdGe, and YbPtGe studied by photoelectron spectroscopy, x-ray emission spectroscopy, and DFT + DMFT calculations

DOE PAGES

Yamaoka, Hitoshi; Thunstrom, Patrik; Tsujii, Naohito; ...

2017-11-02

Here, the electronic structures of ferromagnetic heavy fermion Yb compounds of YbPdSi, YbPdGe, and YbPtGe are studied by photoelectron spectroscopy around the Yb 4d–4f resonance, resonant x-ray emission spectroscopy at the Yb L 3 absorption edge, and density functional theory combined with dynamical mean field theory calculations. These compounds all have a temperature-independent intermediate Yb valence with largemore » $${\\rm Yb}^{3+}$$ and small $${\\rm Yb}^{2+}$$ components. The magnitude of the Yb valence is evaluated to be YbPtGe $<$ YbPdGe $$\\lesssim $$ YbPdSi, suggesting that YbPtGe is the closest to the quantum critical point among the three Yb compounds. Our results support the scenario of the coexistence of heavy fermion behavior and ferromagnetic ordering which is described by a magnetically-ordered Kondo lattice where the magnitude of the Kondo effect and the RKKY interaction are comparable.« less

Electronic structure of ferromagnetic heavy fermion, YbPdSi, YbPdGe, and YbPtGe studied by photoelectron spectroscopy, x-ray emission spectroscopy, and DFT + DMFT calculations

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

Yamaoka, Hitoshi; Thunstrom, Patrik; Tsujii, Naohito

Here, the electronic structures of ferromagnetic heavy fermion Yb compounds of YbPdSi, YbPdGe, and YbPtGe are studied by photoelectron spectroscopy around the Yb 4d–4f resonance, resonant x-ray emission spectroscopy at the Yb L 3 absorption edge, and density functional theory combined with dynamical mean field theory calculations. These compounds all have a temperature-independent intermediate Yb valence with largemore » $${\\rm Yb}^{3+}$$ and small $${\\rm Yb}^{2+}$$ components. The magnitude of the Yb valence is evaluated to be YbPtGe $<$ YbPdGe $$\\lesssim $$ YbPdSi, suggesting that YbPtGe is the closest to the quantum critical point among the three Yb compounds. Our results support the scenario of the coexistence of heavy fermion behavior and ferromagnetic ordering which is described by a magnetically-ordered Kondo lattice where the magnitude of the Kondo effect and the RKKY interaction are comparable.« less

Randomly diluted eg orbital-ordered systems.

PubMed

Tanaka, T; Matsumoto, M; Ishihara, S

2005-12-31

Dilution effects on the long-range ordered state of the doubly degenerate e(g) orbital are investigated. Quenched impurities without the orbital degree of freedom are introduced in the orbital model where the long-range order is realized by the order-from-disorder mechanism. It is shown by Monte Carlo simulations and the cluster-expansion method that a decrease in the orbital-ordering temperature by dilution is substantially larger than that in the randomly diluted spin models. Tilting of orbital pseudospins around impurities is the essence of this dilution effect. The present theory provides a new viewpoint for the recent resonant x-ray scattering experiments in KCu(1-x)Zn(x)F(3).

Failure of geometric electromagnetism in the adiabatic vector Kepler problem

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

Anglin, J.R.; Schmiedmayer, J.

2004-02-01

The magnetic moment of a particle orbiting a straight current-carrying wire may precess rapidly enough in the wire's magnetic field to justify an adiabatic approximation, eliminating the rapid time dependence of the magnetic moment and leaving only the particle position as a slow degree of freedom. To zeroth order in the adiabatic expansion, the orbits of the particle in the plane perpendicular to the wire are Keplerian ellipses. Higher-order postadiabatic corrections make the orbits precess, but recent analysis of this 'vector Kepler problem' has shown that the effective Hamiltonian incorporating a postadiabatic scalar potential ('geometric electromagnetism') fails to predict themore » precession correctly, while a heuristic alternative succeeds. In this paper we resolve the apparent failure of the postadiabatic approximation, by pointing out that the correct second-order analysis produces a third Hamiltonian, in which geometric electromagnetism is supplemented by a tensor potential. The heuristic Hamiltonian of Schmiedmayer and Scrinzi is then shown to be a canonical transformation of the correct adiabatic Hamiltonian, to second order. The transformation has the important advantage of removing a 1/r{sup 3} singularity which is an artifact of the adiabatic approximation.« less

Pretreatment of whole blood using hydrogen peroxide and UV irradiation. Design of the advanced oxidation process.

PubMed

Bragg, Stefanie A; Armstrong, Kristie C; Xue, Zi-Ling

2012-08-15

A new process to pretreat blood samples has been developed. This process combines the Advanced Oxidation Process (AOP) treatment (using H(2)O(2) and UV irradiation) with acid deactivation of the enzyme catalase in blood. A four-cell reactor has been designed and built in house. The effect of pH on the AOP process has been investigated. The kinetics of the pretreatment process shows that at high C(H(2)O(2),t=0), the reaction is zeroth order with respect to C(H(2)O(2)) and first order with respect to C(blood). The rate limiting process is photon flux from the UV lamp. Degradation of whole blood has been compared with that of pure hemoglobin samples. The AOP pretreatment of the blood samples has led to the subsequent determination of chromium and zinc concentrations in the samples using electrochemical methods. Copyright © 2012 Elsevier B.V. All rights reserved.

Kinetics modelling of color deterioration during thermal processing of tomato paste with the use of response surface methodology

NASA Astrophysics Data System (ADS)

Ganje, Mohammad; Jafari, Seid Mahdi; Farzaneh, Vahid; Malekjani, Narges

2018-06-01

To study the kinetics of color degradation, the tomato paste was designed to be processed at three different temperatures including 60, 70 and 80 °C for 25, 50, 75 and 100 min. a/b ratio, total color difference, saturation index and hue angle were calculated with the use of three main color parameters including L (lightness), a (redness-greenness) and b (yellowness-blueness) values. Kinetics of color degradation was developed by Arrhenius equation and the alterations were modelled with the use of response surface methodology (RSM). It was detected that all of the studied responses followed a first order reaction kinetics with an exception in TCD parameter (zeroth order). TCD and a/b respectively with the highest and lowest activation energy presented the highest sensitivity to the temperature alterations. The maximum and minimum rates of alterations were observed by TCD and b parameters, respectively. It was obviously determined that all of the studied parameters (responses) were affected by the selected independent parameters.

Integrating aerodynamics and structures in the minimum weight design of a supersonic transport wing

NASA Technical Reports Server (NTRS)

Barthelemy, Jean-Francois M.; Wrenn, Gregory A.; Dovi, Augustine R.; Coen, Peter G.; Hall, Laura E.

1992-01-01

An approach is presented for determining the minimum weight design of aircraft wing models which takes into consideration aerodynamics-structure coupling when calculating both zeroth order information needed for analysis and first order information needed for optimization. When performing sensitivity analysis, coupling is accounted for by using a generalized sensitivity formulation. The results presented show that the aeroelastic effects are calculated properly and noticeably reduce constraint approximation errors. However, for the particular example selected, the error introduced by ignoring aeroelastic effects are not sufficient to significantly affect the convergence of the optimization process. Trade studies are reported that consider different structural materials, internal spar layouts, and panel buckling lengths. For the formulation, model and materials used in this study, an advanced aluminum material produced the lightest design while satisfying the problem constraints. Also, shorter panel buckling lengths resulted in lower weights by permitting smaller panel thicknesses and generally, by unloading the wing skins and loading the spar caps. Finally, straight spars required slightly lower wing weights than angled spars.

Ultra-broadband and efficient surface plasmon polariton launching through metallic nanoslits of subwavelength period

PubMed Central

Li, Guangyuan; Zhang, Jiasen

2014-01-01

Ultra-broadband, efficient and unidirectional surface plasmon polariton (SPP) launching is of great concern in plasmonic devices and circuits. To address this challenge, a novel method adopting deep-subwavelength slits of subwavelength period (λSPP/4 ~ λSPP/3) in a thick metal film and under backside illumination is proposed. A new band pattern featuring broadband and wide angular characteristics, which is due to the coupling of the zeroth-order SPP resonance at the superstrate–metal interface and the first-order SPP resonance at the metal–substrate interface, is observed for the first time in the dispersion diagram. Unidirectional SPP launching efficiency of ~50%, ultra-broad bandwidth of up to 780 nm, covering the entire optical fiber communication bands, and relatively wide angular range of 7° are achieved. This remarkable efficient, ultra-broadband and wide angular performance is demonstrated by carefully designed experiments in the near infrared regime, showing good agreement with numerical results. PMID:25081812

Ultra-broadband and efficient surface plasmon polariton launching through metallic nanoslits of subwavelength period.

PubMed

Li, Guangyuan; Zhang, Jiasen

2014-08-01

Ultra-broadband, efficient and unidirectional surface plasmon polariton (SPP) launching is of great concern in plasmonic devices and circuits. To address this challenge, a novel method adopting deep-subwavelength slits of subwavelength period (λSPP/4 ~ λSPP/3) in a thick metal film and under backside illumination is proposed. A new band pattern featuring broadband and wide angular characteristics, which is due to the coupling of the zeroth-order SPP resonance at the superstrate-metal interface and the first-order SPP resonance at the metal-substrate interface, is observed for the first time in the dispersion diagram. Unidirectional SPP launching efficiency of ~50%, ultra-broad bandwidth of up to 780 nm, covering the entire optical fiber communication bands, and relatively wide angular range of 7° are achieved. This remarkable efficient, ultra-broadband and wide angular performance is demonstrated by carefully designed experiments in the near infrared regime, showing good agreement with numerical results.

On the mechanism of action of gated molecular baskets: The synchronicity of the revolving motion of gates and in/out trafficking of guests

PubMed Central

Hermann, Keith; Rieth, Stephen; Taha, Hashem A; Wang, Bao-Yu; Hadad, Christopher M

2012-01-01

Summary We used dynamic 1H NMR spectroscopic methods to examine the kinetics and thermodynamics of CH3CCl3 (2) entering and leaving the gated molecular basket 1. We found that the encapsulation is first-order in basket 1 and guest 2, while the decomplexation is zeroth-order in the guest. Importantly, the interchange mechanism in which a molecule of CH3CCl3 directly displaces the entrapped CH3CCl3 was not observed. Furthermore, the examination of the additivity of free energies characterizing the encapsulation process led to us to deduce that the revolving motion of the gates and in/out trafficking of guests is synchronized, yet still a function of the affinity of the guest for occupying the basket: Specifically, the greater the affinity of the guest for occupying the basket, the less effective the gates are in “sweeping” the guest as the gates undergo their revolving motion. PMID:22423275

Floating phase in the one-dimensional transverse axial next-nearest-neighbor Ising model.

PubMed

Chandra, Anjan Kumar; Dasgupta, Subinay

2007-02-01

To study the ground state of an axial next-nearest-neighbor Ising chain under transverse field as a function of frustration parameter kappa and field strength Gamma, we present here two different perturbative analyses. In one, we consider the (known) ground state at kappa=0.5 and Gamma=0 as the unperturbed state and treat an increase of the field from 0 to Gamma coupled with an increase of kappa from 0.5 to 0.5+rGamma/J as perturbation. The first-order perturbation correction to eigenvalue can be calculated exactly and we could conclude that there are only two phase-transition lines emanating from the point kappa=0.5, Gamma=0. In the second perturbation scheme, we consider the number of domains of length 1 as the perturbation and obtain the zeroth-order eigenfunction for the perturbed ground state. From the longitudinal spin-spin correlation, we conclude that floating phase exists for small values of transverse field over the entire region intermediate between the ferromagnetic phase and antiphase.

Scattering of a longitudinal Bessel beam by a sphere embedded in an isotropic elastic solid.

PubMed

Leão-Neto, J P; Lopes, J H; Silva, G T

2017-11-01

The scattering of a longitudinal Bessel beam of arbitrary order by a sphere embedded in an isotropic solid matrix is theoretically analyzed. The spherical inclusion can be made of a viscoelastic, elastic, or fluid-filled isotropic material. In the analysis, the absorbing, scattering, and extinction efficiency factors are obtained, e.g., the corresponding power per characteristic beam intensity per sphere's cross-section area. Furthermore, the extended optical theorem, which expresses the extinction efficiency in terms of an integral of the longitudinal scattering function is derived. Several features of zeroth- and first-order Bessel beams scattering in solids are illustrated considering a polymer adhesive (cured) sphere embedded in a stainless steel matrix. For instance, omnidirectional scattering can be achieved by choosing specific values of the half-cone angle of the Bessel beam, which is the beam's geometrical parameter. Additionally, it is demonstrated that mode suppression leads to lower absorption inside the inclusion when compared to plane wave scattering results.

Zeroth-order phase-contrast technique.

PubMed

Pizolato, José Carlos; Cirino, Giuseppe Antonio; Gonçalves, Cristhiane; Neto, Luiz Gonçalves

2007-11-01

What we believe to be a new phase-contrast technique is proposed to recover intensity distributions from phase distributions modulated by spatial light modulators (SLMs) and binary diffractive optical elements (DOEs). The phase distribution is directly transformed into intensity distributions using a 4f optical correlator and an iris centered in the frequency plane as a spatial filter. No phase-changing plates or phase dielectric dots are used as a filter. This method allows the use of twisted nematic liquid-crystal televisions (LCTVs) operating in the real-time phase-mostly regime mode between 0 and p to generate high-intensity multiple beams for optical trap applications. It is also possible to use these LCTVs as input SLMs for optical correlators to obtain high-intensity Fourier transform distributions of input amplitude objects.

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

Chen, Xiuguo; Ma, Zhichao; Xu, Zhimou

Mueller matrix ellipsometry (MME) is applied to detect foot-like asymmetry encountered in nanoimprint lithography (NIL) processes. We present both theoretical and experimental results which show that MME has good sensitivity to both the magnitude and direction of asymmetric profiles. The physics behind the use of MME for asymmetry detection is the breaking of electromagnetic reciprocity theorem for the zeroth-order diffraction of asymmetric gratings. We demonstrate that accurate characterization of asymmetric nanoimprinted gratings can be achieved by performing MME measurements in a conical mounting with the plane of incidence parallel to grating lines and meanwhile incorporating depolarization effects into the opticalmore » model. The comparison of MME-extracted asymmetric profile with the measurement by cross-sectional scanning electron microscopy also reveals the strong potential of this technique for in-line monitoring NIL processes, where symmetric structures are desired.« less

Ion-Acoustic Wave-Particle Energy Flow Rates

NASA Astrophysics Data System (ADS)

Berumen, Jorge; Chu, Feng; Hood, Ryan; Mattingly, Sean; Skiff, Fred

2017-10-01

We present an experimental characterization of the energy flow rates for ion acoustic waves. The experiment is performed in a cylindrical, magnetized, singly-ionized Argon, inductively-coupled gas discharge plasma that is weakly collisional with typical conditions: n 109cm-3 Te 9 eV and B 660 kG. A 4 ring antenna with diameter similar to the plasma diameter is used for launching the waves. A survey of the zeroth and first order ion velocity distribution functions (IVDF) is done using Laser-Induced Fluorescence (LIF) as the main diagnostics method. Using these IVDFs along with Vlasov's equation the different energy rates are measured for different values of ion velocity and separation from the antenna. We would like to acknowledge DOE DE-FG02-99ER54543 for their financial support throughout this research.

Effect of collisions on photoelectron sheath in a gas

NASA Astrophysics Data System (ADS)

Sodha, Mahendra Singh; Mishra, S. K.

2016-02-01

This paper presents a study of the effect of the collision of electrons with atoms/molecules on the structure of a photoelectron sheath. Considering the half Fermi-Dirac distribution of photo-emitted electrons, an expression for the electron density in the sheath has been derived in terms of the electric potential and the structure of the sheath has been investigated by incorporating Poisson's equation in the analysis. The method of successive approximations has been used to solve Poisson's equation with the solution for the electric potential in the case of vacuum, obtained earlier [Sodha and Mishra, Phys. Plasmas 21, 093704 (2014)], being used as the zeroth order solution for the present analysis. The inclusion of collisions influences the photoelectron sheath structure significantly; a reduction in the sheath width with increasing collisions is obtained.

Fabrication and Testing of Binary-Phase Fourier Gratings for Nonuniform Array Generation

NASA Technical Reports Server (NTRS)

Keys, Andrew S.; Crow, Robert W.; Ashley, Paul R.; Nelson, Tom R., Jr.; Parker, Jack H.; Beecher, Elizabeth A.

2004-01-01

This effort describes the fabrication and testing of binary-phase Fourier gratings designed to generate an incoherent array of output source points with nonuniform user-defined intensities, symmetric about the zeroth order. Like Dammann fanout gratings, these binary-phase Fourier gratings employ only two phase levels to generate a defined output array. Unlike Dammann fanout gratings, these gratings generate an array of nonuniform, user-defined intensities when projected into the far-field regime. The paper describes the process of design, fabrication, and testing for two different version of the binary-phase grating; one designed for a 12 micron wavelength, referred to as the Long-Wavelength Infrared (LWIR) grating, and one designed for a 5 micron wavelength, referred to as the Mid-Wavelength Infrared Grating (MWIR).

Trans-dimensional joint inversion of seabed scattering and reflection data.

PubMed

Steininger, Gavin; Dettmer, Jan; Dosso, Stan E; Holland, Charles W

2013-03-01

This paper examines joint inversion of acoustic scattering and reflection data to resolve seabed interface roughness parameters (spectral strength, exponent, and cutoff) and geoacoustic profiles. Trans-dimensional (trans-D) Bayesian sampling is applied with both the number of sediment layers and the order (zeroth or first) of auto-regressive parameters in the error model treated as unknowns. A prior distribution that allows fluid sediment layers over an elastic basement in a trans-D inversion is derived and implemented. Three cases are considered: Scattering-only inversion, joint scattering and reflection inversion, and joint inversion with the trans-D auto-regressive error model. Including reflection data improves the resolution of scattering and geoacoustic parameters. The trans-D auto-regressive model further improves scattering resolution and correctly differentiates between strongly and weakly correlated residual errors.

Surface spin-electron acoustic waves in magnetically ordered metals

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

Andreev, Pavel A., E-mail: andreevpa@physics.msu.ru; Kuz'menkov, L. S., E-mail: lsk@phys.msu.ru

2016-05-09

Degenerate plasmas with motionless ions show existence of three surface waves: the Langmuir wave, the electromagnetic wave, and the zeroth sound. Applying the separated spin evolution quantum hydrodynamics to half-space plasma, we demonstrate the existence of the surface spin-electron acoustic wave (SSEAW). We study dispersion of the SSEAW. We show that there is hybridization between the surface Langmuir wave and the SSEAW at rather small spin polarization. In the hybridization area, the dispersion branches are located close to each other. In this area, there is a strong interaction between these waves leading to the energy exchange. Consequently, generating the Langmuirmore » waves with the frequencies close to hybridization area we can generate the SSEAWs. Thus, we report a method of creation of the spin-electron acoustic waves.« less

Global diffusion of cosmic rays in random magnetic fields

NASA Astrophysics Data System (ADS)

Snodin, A. P.; Shukurov, A.; Sarson, G. R.; Bushby, P. J.; Rodrigues, L. F. S.

2016-04-01

The propagation of charged particles, including cosmic rays, in a partially ordered magnetic field is characterized by a diffusion tensor whose components depend on the particle's Larmor radius RL and the degree of order in the magnetic field. Most studies of the particle diffusion presuppose a scale separation between the mean and random magnetic fields (e.g. there being a pronounced minimum in the magnetic power spectrum at intermediate scales). Scale separation is often a good approximation in laboratory plasmas, but not in most astrophysical environments such as the interstellar medium (ISM). Modern simulations of the ISM have numerical resolution of the order of 1 pc, so the Larmor radius of the cosmic rays that dominate in energy density is at least 106 times smaller than the resolved scales. Large-scale simulations of cosmic ray propagation in the ISM thus rely on oversimplified forms of the diffusion tensor. We take the first steps towards a more realistic description of cosmic ray diffusion for such simulations, obtaining direct estimates of the diffusion tensor from test particle simulations in random magnetic fields (with the Larmor radius scale being fully resolved), for a range of particle energies corresponding to 10-2 ≲ RL/lc ≲ 103, where lc is the magnetic correlation length. We obtain explicit expressions for the cosmic ray diffusion tensor for RL/lc ≪ 1, that might be used in a sub-grid model of cosmic ray diffusion. The diffusion coefficients obtained are closely connected with existing transport theories that include the random walk of magnetic lines.

STANDING SHOCK INSTABILITY IN ADVECTION-DOMINATED ACCRETION FLOWS

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

Le, Truong; Wood, Kent S.; Wolff, Michael T.

2016-03-10

Depending on the values of the energy and angular momentum per unit mass in the gas supplied at large radii, inviscid advection-dominated accretion flows can display velocity profiles with either preshock deceleration or preshock acceleration. Nakayama has shown that these two types of flow configurations are expected to have different stability properties. By employing the Chevalier and Imamura linearization method and the Nakayama instability boundary conditions, we discover that there are regions of parameter space where disks/shocks with outflows can be stable or unstable. In regions of instability, we find that preshock deceleration is always unstable to the zeroth mode withmore » zero frequency of oscillation, but is always stable to the fundamental mode and overtones. Furthermore, we also find that preshock acceleration is always unstable to the zeroth mode and that the fundamental mode and overtones become increasingly less stable as the shock location moves away from the horizon when the disk half-height expands above ∼12 gravitational radii at the shock radius. In regions of stability, we demonstrate the zeroth mode to be stable for the velocity profiles that exhibit preshock acceleration and deceleration. Moreover, for models that are linearly unstable, our model suggests the possible existence of quasi-periodic oscillations (QPOs) with ratios 2:3 and 3:5. These ratios are believed to occur in stellar and supermassive black hole candidates, for example, in GRS 1915+105 and Sgr A*, respectively. We expect that similar QPO ratios also exist in regions of stable shocks.« less

Characteristics of light reflected from a dense ionization wave with a tunable velocity.

PubMed

Zhidkov, A; Esirkepov, T; Fujii, T; Nemoto, K; Koga, J; Bulanov, S V

2009-11-20

An optically dense ionization wave (IW) produced by two femtosecond (approximately 10/30 fs) laser pulses focused cylindrically and crossing each other may become an efficient coherent x-ray converter in accordance with the Semenova-Lampe theory. The resulting velocity of a quasiplane IW in the vicinity of pulse intersection changes with the angle between the pulses from the group velocity of ionizing pulses to infinity allowing a tuning of the wavelength of x rays and their bunching. The x-ray spectra after scattering of a lower frequency and long coherent light pulse change from the monochromatic to high order harmoniclike with the duration of the ionizing pulses.

Nonlinear resonance scattering of femtosecond X-ray pulses on atoms in plasmas

NASA Astrophysics Data System (ADS)

Rosmej, F. B.; Astapenko, V. A.; Lisitsa, V. S.; Moroz, N. N.

2017-11-01

It is shown that for sufficiently short pulses the resonance scattering probability becomes a nonlinear function of the pulse duration. For fs X-ray pulses scattered on atoms in plasmas maxima and minima develop in the nonlinear regime whereas in the limit of long pulses the probability becomes linear and turns over into the standard description of the electromagnetic pulse scattering. Numerical calculations are carried out in terms of a generalized scattering probability for the total time of pulse duration including fine structure splitting and ion Doppler broadening in hot plasmas. For projected X-ray monocycles, the generalized nonlinear approach differs by 1-2 orders of magnitude from the standard theory.

Order parameter fluctuations at a buried quantum critical point

PubMed Central

Feng, Yejun; Wang, Jiyang; Jaramillo, R.; van Wezel, Jasper; Haravifard, S.; Srajer, G.; Liu, Y.; Xu, Z.-A.; Littlewood, P. B.; Rosenbaum, T. F.

2012-01-01

Quantum criticality is a central concept in condensed matter physics, but the direct observation of quantum critical fluctuations has remained elusive. Here we present an X-ray diffraction study of the charge density wave (CDW) in 2H-NbSe2 at high pressure and low temperature, where we observe a broad regime of order parameter fluctuations that are controlled by proximity to a quantum critical point. X-rays can track the CDW despite the fact that the quantum critical regime is shrouded inside a superconducting phase; and in contrast to transport probes, allow direct measurement of the critical fluctuations of the charge order. Concurrent measurements of the crystal lattice point to a critical transition that is continuous in nature. Our results confirm the long-standing expectations of enhanced quantum fluctuations in low-dimensional systems, and may help to constrain theories of the quantum critical Fermi surface. PMID:22529348

Geomagnetic Cutoff Rigidity Computer Program: Theory, Software Description and Example

NASA Technical Reports Server (NTRS)

Smart, D. F.; Shea, M. A.

2001-01-01

The access of charged particles to the earth from space through the geomagnetic field has been of interest since the discovery of the cosmic radiation. The early cosmic ray measurements found that cosmic ray intensity was ordered by the magnetic latitude and the concept of cutoff rigidity was developed. The pioneering work of Stoermer resulted in the theory of particle motion in the geomagnetic field, but the fundamental mathematical equations developed have 'no solution in closed form'. This difficulty has forced researchers to use the 'brute force' technique of numerical integration of individual trajectories to ascertain the behavior of trajectory families or groups. This requires that many of the trajectories must be traced in order to determine what energy (or rigidity) a charged particle must have to penetrate the magnetic field and arrive at a specified position. It turned out the cutoff rigidity was not a simple quantity but had many unanticipated complexities that required many hundreds if not thousands of individual trajectory calculations to solve. The accurate calculation of particle trajectories in the earth's magnetic field is a fundamental problem that limited the efficient utilization of cosmic ray measurements during the early years of cosmic ray research. As the power of computers has improved over the decades, the numerical integration procedure has grown more tractable, and magnetic field models of increasing accuracy and complexity have been utilized. This report is documentation of a general FORTRAN computer program to trace the trajectory of a charged particle of a specified rigidity from a specified position and direction through a model of the geomagnetic field.

Comments on X. Yin, A. Wen, Y. Chen, and T. Wang, `Studies in an optical millimeter-wave generation scheme via two parallel dual-parallel Mach-Zehnder modulators', Journal of Modern Optics, 58(8), 2011, pp. 665-673

NASA Astrophysics Data System (ADS)

Hasan, Mehedi; Maldonado-Basilio, Ramón; Hall, Trevor J.

2015-04-01

Yin et al. have described an innovative filter-less optical millimeter-wave generation scheme for octotupling of a 10 GHz RF oscillator, or sedecimtupling of a 5 GHz RF oscillator using two parallel dual-parallel Mach-Zehnder modulators (DP-MZMs). The great merit of their design is the suppression of all harmonics except those of order ? (octotupling) or all harmonics except those of order ? (sedecimtupling), where ? is an integer. A demerit of their scheme is the requirement to set a precise RF signal modulation index in order to suppress the zeroth order optical carrier. The purpose of this comment is to show that, in the case of the octotupling function, all harmonics may be suppressed except those of order ?, where ? is an odd integer, by the simple addition of an optical ? phase shift between the two DP-MZMs and an adjustment of the RF drive phases. Since the carrier is suppressed in the modified architecture, the octotupling circuit is thereby released of the strict requirement to set the drive level to a precise value without any significant increase in circuit complexity.

Inertial confinement fusion quarterly report, October--December 1992. Volume 3, No. 1

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

Dixit, S.N.

1992-12-31

This report contains papers on the following topics: The Beamlet Front End: Prototype of a new pulse generation system;imaging biological objects with x-ray lasers; coherent XUV generation via high-order harmonic generation in rare gases; theory of high-order harmonic generation; two-dimensional computer simulations of ultra- intense, short-pulse laser-plasma interactions; neutron detectors for measuring the fusion burn history of ICF targets; the recirculator; and lasnex evolves to exploit computer industry advances.

Wavelet-promoted sparsity for non-invasive reconstruction of electrical activity of the heart.

PubMed

Cluitmans, Matthijs; Karel, Joël; Bonizzi, Pietro; Volders, Paul; Westra, Ronald; Peeters, Ralf

2018-05-12

We investigated a novel sparsity-based regularization method in the wavelet domain of the inverse problem of electrocardiography that aims at preserving the spatiotemporal characteristics of heart-surface potentials. In three normal, anesthetized dogs, electrodes were implanted around the epicardium and body-surface electrodes were attached to the torso. Potential recordings were obtained simultaneously on the body surface and on the epicardium. A CT scan was used to digitize a homogeneous geometry which consisted of the body-surface electrodes and the epicardial surface. A novel multitask elastic-net-based method was introduced to regularize the ill-posed inverse problem. The method simultaneously pursues a sparse wavelet representation in time-frequency and exploits correlations in space. Performance was assessed in terms of quality of reconstructed epicardial potentials, estimated activation and recovery time, and estimated locations of pacing, and compared with performance of Tikhonov zeroth-order regularization. Results in the wavelet domain obtained higher sparsity than those in the time domain. Epicardial potentials were non-invasively reconstructed with higher accuracy than with Tikhonov zeroth-order regularization (p < 0.05), and recovery times were improved (p < 0.05). No significant improvement was found in terms of activation times and localization of origin of pacing. Next to improved estimation of recovery isochrones, which is important when assessing substrate for cardiac arrhythmias, this novel technique opens potentially powerful opportunities for clinical application, by allowing to choose wavelet bases that are optimized for specific clinical questions. Graphical Abstract The inverse problem of electrocardiography is to reconstruct heart-surface potentials from recorded bodysurface electrocardiograms (ECGs) and a torso-heart geometry. However, it is ill-posed and solving it requires additional constraints for regularization. We introduce a regularization method that simultaneously pursues a sparse wavelet representation in time-frequency and exploits correlations in space. Our approach reconstructs epicardial (heart-surface) potentials with higher accuracy than common methods. It also improves the reconstruction of recovery isochrones, which is important when assessing substrate for cardiac arrhythmias. This novel technique opens potentially powerful opportunities for clinical application, by allowing to choose wavelet bases that are optimized for specific clinical questions.

Capturing the crystalline phase of two-dimensional nanocrystal superlattices in action.

PubMed

Jiang, Zhang; Lin, Xiao-Min; Sprung, Michael; Narayanan, Suresh; Wang, Jin

2010-03-10

Critical photonic, electronic, and magnetic applications of two-dimensional nanocrystal superlattices often require nanostructures in perfect single-crystal phases with long-range order and limited defects. Here we discovered a crystalline phase with quasi-long-range positional order for two-dimensional nanocrystal superlattice domains self-assembled at the liquid-air interface during droplet evaporation, using in situ time-resolved X-ray scattering along with rigorous theories on two dimensional crystal structures. Surprisingly, it was observed that drying these superlattice domains preserved only an orientational order but not a long-range positional order, also supported by quantitative analysis of transmission electron microscopy images.

A geometric theory of waves and its applications to plasma physics.

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

Ruiz, Daniel

Waves play an essential role in many aspects of plasma dynamics. For example, they are indispensable in plasma manipulation and diagnostics. Although the physics of waves is well understood in the context of relatively simple problems, difficulties arise when studying waves that propagate in inhomogeneous or nonlinear media. This thesis presents a new systematic wave theory based on phase-space variational principles. In this dissertation, waves are treated as geometric objects of a variational theory rather than formal solutions of specific PDEs. This approach simplifies calculations, highlights the underlying wave symmetries, and leads to improved modeling of wave dynamics. Specifically, thismore » dissertation presents two important breakthroughs that were obtained in the general theory of waves. The first main contribution of the present dissertation is an extension of the theory of geometrical optics (GO) in order to include polarization effects. Even when diffraction is ignored, the GO ray equations are not entirely accurate. This occurs because GO treats wave rays as classical particles described by their position and momentum coordinates. However, vector waves have another degree of freedom, their polarization. As a result, wave rays can behave as particles with spin and show polarization dynamics, such as polarization precession and polarization-driven bending of ray trajectories. In this thesis, the theory of GO is reformulated as a first-principle Lagrangian wave theory that governs both mentioned polarization phenomena simultaneously. The theory was applied successfully to several systems of interest, such as relativistic spin-$1/2$ particles and radio-frequency waves propagating in magnetized plasmas. The second main contribution of this thesis is the development of a phase-space method to study basic properties of nonlinear wave--wave interactions. Specifically, a general theory is proposed that describes the ponderomotive refraction that a wave can experience when interacting with another wave. It is also shown that phase-space methods can be useful to study problems in the field of wave turbulence, such as the nonlinear interaction of high-frequency waves with large-scale structures. Overall, the results obtained can serve as a basis for future studies on more complex nonlinear wave--wave interactions, such as modulational instabilities in general wave ensembles or wave turbulence.« less

An ancient explanation of presbyopia based on binocular vision.

PubMed

Barbero, Sergio

2014-06-01

Presbyopia, understood as the age-related loss of ability to clearly see near objects, was known to ancient Greeks. However, few references to it can be found in ancient manuscripts. A relevant discussion on presbyopia appears in a book called Symposiacs written by Lucius Mestrius Plutarchus around 100 A.C. In this work, Plutarch provided four explanations of presbyopia, associated with different theories of vision. One of the explanations is particularly interesting as it is based on a binocular theory of vision. In this theory, vision is produced when visual rays, emanating from the eyes, form visual cones that impinge on the objects to be seen. Visual rays coming from old people's eyes, it was supposed, are weaker than those from younger people's eyes; so the theory, to be logically coherent, implies that this effect is compensated by the increase in light intensity due to the overlapping, at a certain distance, of the visual cones coming from both eyes. Thus, it benefits the reader to move the reading text further away from the eyes in order to increase the fusion area of both visual cones. The historical hypothesis taking into consideration that the astronomer Hipparchus of Nicaea was the source of Plutarch's explanation of the theory is discussed. © 2013 Acta Ophthalmologica Scandinavica Foundation. Published by John Wiley & Sons Ltd.

A New Limit on Planck Scale Lorentz Violation from Gamma-ray Burst Polarization

NASA Technical Reports Server (NTRS)

Stecker, Floyd W.

2011-01-01

Constraints on possible Lorentz invariance violation (UV) to first order in E/M(sub Plank) for photons in the framework of effective field theory (EFT) are discussed, taking cosmological factors into account. Then. using the reported detection of polarized soft gamma-ray emission from the gamma-ray burst GRB041219a that is indicative' of an absence of vacuum birefringence, together with a very recent improved method for estimating the redshift of the burst, we derive constraints on the dimension 5 Lorentz violating modification to the Lagrangian of an effective local QFT for QED. Our new constraints are more than five orders of magnitude better than recent constraints from observations of the Crab Nebula.. We obtain the upper limit on the Lorentz violating dimension 5 EFT parameter absolute value of zeta of 2.4 x 10(exp -15), corresponding to a constraint on the dimension 5 standard model extension parameter. Kappa (sup 5) (sub (v)oo) much less than 4.2 X 10(exp -3)4 / GeV.

The first law of black hole mechanics for fields with internal gauge freedom

NASA Astrophysics Data System (ADS)

Prabhu, Kartik

2017-02-01

We derive the first law of black hole mechanics for physical theories based on a local, covariant and gauge-invariant Lagrangian where the dynamical fields transform non-trivially under the action of some internal gauge transformations. The theories of interest include General Relativity formulated in terms of tetrads, Einstein-Yang-Mills theory and Einstein-Dirac theory. Since the dynamical fields of these theories have some internal gauge freedom, we argue that there is no natural group action of diffeomorphisms of spacetime on such dynamical fields. In general, such fields cannot even be represented as smooth, globally well-defined tensor fields on spacetime. Consequently the derivation of the first law by Iyer and Wald cannot be used directly. Nevertheless, we show how such theories can be formulated on a principal bundle and that there is a natural action of automorphisms of the bundle on the fields. These bundle automorphisms encode both spacetime diffeomorphisms and internal gauge transformations. Using this reformulation we define the Noether charge associated to an infinitesimal automorphism and the corresponding notion of stationarity and axisymmetry of the dynamical fields. We first show that we can define certain potentials and charges at the horizon of a black hole so that the potentials are constant on the bifurcate Killing horizon, giving a generalised zeroth law for bifurcate Killing horizons. We further identify the gravitational potential and perturbed charge as the temperature and perturbed entropy of the black hole which gives an explicit formula for the perturbed entropy analogous to the Wald entropy formula. We then obtain a general first law of black hole mechanics for such theories. The first law relates the perturbed Hamiltonians at spatial infinity and the horizon, and the horizon contributions take the form of a ‘potential times perturbed charge’ term. We also comment on the ambiguities in defining a prescription for the total entropy for black holes.

How many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?

PubMed

Jahn, T; Wilke, R N; Chushkin, Y; Salditt, T

2017-01-01

This paper presents an investigation of the reconstructibility of coherent X-ray diffractive imaging diffraction patterns for a class of binary random `bitmap' objects. Combining analytical results and numerical simulations, the critical fluence per bitmap pixel is determined, for arbitrary contrast values (absorption level and phase shift), both for the optical near- and far-field. This work extends previous investigations based on information theory, enabling a comparison of the amount of information carried by single photons in different diffraction regimes. The experimental results show an order-of-magnitude agreement.

Probing interfacial characteristics of rubrene/pentacene and pentacene/rubrene bilayers with soft X-ray spectroscopy.

PubMed

Seo, J H; Pedersen, T M; Chang, G S; Moewes, A; Yoo, K-H; Cho, S J; Whang, C N

2007-08-16

The electronic structure of rubrene/pentacene and pentacene/rubrene bilayers has been investigated using soft X-ray absorption spectroscopy, resonant X-ray emission spectroscopy, and density-functional theory calculations. X-ray absorption and emission measurements reveal that it has been possible to alter the lowest unoccupied and the highest occupied molecular orbital states of rubrene in rubrene/pentacene bilayer. In the reverse case, one gets p* molecular orbital states originating from the pentacene layer. Resonant X-ray emission spectra suggest a reduction in the hole-transition probabilities for the pentacene/rubrene bilayer in comparison to reference pentacene layer. For the rubrenepentacene structure, the hole-transition probability shows an increase in comparison to the rubrene reference. We also determined the energy level alignment of the pentacene-rubrene interface by using X-ray and ultraviolet photoelectron spectroscopy. From these comparisons, it is found that the electronic structure of the pentacene-rubrene interface has a strong dependence on interface characteristics which depends on the order of the layers used.

Theoretical contamination of cryogenic satellite telescopes

NASA Technical Reports Server (NTRS)

Murakami, M.

1978-01-01

The state of contaminant molecules, the deposition rate on key surfaces, and the heat transfer rate were estimated by the use of a zeroth-order approximation. Optical surfaces of infrared telescopes cooled to about 20 K should be considered to be covered with at least several deposition layers of condensible molecules without any contamination controls. The effectiveness of the purge gas method of contamination controls was discussed. This method attempts to drive condensible molecules from the telescope tube by impacts with a purge gas in the telescope tube. For this technique to be sufficiently effective, the pressure of the purge gas must be more than 2 x .000001 torr. The influence caused by interactions of the purged gas with the particulate contaminants was found to slightly increase the resident times of the particulate contaminants within the telescope field of view.

A Relationship Between the 2-body Energy of Kaxiras Pandey and Pearson Takai Halicioglu Tiller Potential Functions

NASA Astrophysics Data System (ADS)

Lim, Teik-Cheng

2004-01-01

A parametric relationship between the Pearson Takai Halicioglu Tiller (PTHT) and the Kaxiras Pandey (KP) empirical potential energy functions is developed for the case of 2-body interaction. The need for such relationship arises when preferred parametric data and adopted software correspond to different potential functions. The analytical relationship was obtained by equating the potential functions' derivatives at zeroth, first and second order with respect to the interatomic distance at the equilibrium bond length, followed by comparison of coefficients in the repulsive and attractive terms. Plots of non-dimensional 2-body energy versus the nondimensional interatomic distance verified the analytical relationships developed herein. The discrepancy revealed in theoretical plots suggests that the 2-body PTHT and KP potentials are more suitable for curve-fitting "softer" and "harder" bonds respectively.

The infinite range Heisenberg model and high temperature superconductivity

NASA Astrophysics Data System (ADS)

Tahir-Kheli, Jamil

1992-01-01

The thesis deals with the theory of high temperature superconductivity from the standpoint of three-band Hubbard models.Chapter 1 of the thesis proposes a strongly coupled variational wavefunction that has the three-spin system of an oxygen hole and its two neighboring copper spins in a doublet and the background Cu spins in an eigenstate of the infinite range antiferromagnet. This wavefunction is expected to be a good "zeroth order" wavefunction in the superconducting regime of dopings. The three-spin polaron is stabilized by the hopping terms rather than the copper-oxygen antiferromagnetic coupling Jpd. Considering the effect of the copper-copper antiferromagnetic coupling Jdd, we show that the three-spin polaron cannot be pure Emery (Dg), but must have a non-negligible amount of doublet-u (Du) character for hopping stabilization. Finally, an estimate is made for the magnitude of the attractive coupling of oxygen holes.Chapter 2 presents an exact solution to a strongly coupled Hamiltonian for the motion of oxygen holes in a 1-D Cu-O lattice. The Hamiltonian separates into two pieces: one for the spin degrees of freedom of the copper and oxygen holes, and the other for the charge degrees of freedom of the oxygen holes. The spinon part becomes the Heisenberg antiferromagnet in 1-D that is soluble by the Bethe Ansatz. The holon piece is also soluble by a Bethe Ansatz with simple algebraic relations for the phase shifts.Finally, we show that the nearest neighbor Cu-Cu spin correlation increases linearly with doping and becomes positive at x [...] 0.70.

The practical application of signal detection theory to image quality assessment in x-ray image intensifier-TV fluoroscopy.

PubMed

Marshall, N W

2001-06-01

This paper applies a published version of signal detection theory to x-ray image intensifier fluoroscopy data and compares the results with more conventional subjective image quality measures. An eight-bit digital framestore was used to acquire temporally contiguous frames of fluoroscopy data from which the modulation transfer function (MTF(u)) and noise power spectrum were established. These parameters were then combined to give detective quantum efficiency (DQE(u)) and used in conjunction with signal detection theory to calculate contrast-detail performance. DQE(u) was found to lie between 0.1 and 0.5 for a range of fluoroscopy systems. Two separate image quality experiments were then performed in order to assess the correspondence between the objective and subjective methods. First, image quality for a given fluoroscopy system was studied as a function of doserate using objective parameters and a standard subjective contrast-detail method. Following this, the two approaches were used to assess three different fluoroscopy units. Agreement between objective and subjective methods was good; doserate changes were modelled correctly while both methods ranked the three systems consistently.

Filtrations on Springer fiber cohomology and Kostka polynomials

NASA Astrophysics Data System (ADS)

Bellamy, Gwyn; Schedler, Travis

2018-03-01

We prove a conjecture which expresses the bigraded Poisson-de Rham homology of the nilpotent cone of a semisimple Lie algebra in terms of the generalized (one-variable) Kostka polynomials, via a formula suggested by Lusztig. This allows us to construct a canonical family of filtrations on the flag variety cohomology, and hence on irreducible representations of the Weyl group, whose Hilbert series are given by the generalized Kostka polynomials. We deduce consequences for the cohomology of all Springer fibers. In particular, this computes the grading on the zeroth Poisson homology of all classical finite W-algebras, as well as the filtration on the zeroth Hochschild homology of all quantum finite W-algebras, and we generalize to all homology degrees. As a consequence, we deduce a conjecture of Proudfoot on symplectic duality, relating in type A the Poisson homology of Slodowy slices to the intersection cohomology of nilpotent orbit closures. In the last section, we give an analogue of our main theorem in the setting of mirabolic D-modules.

Design and simulation of origami structures with smooth folds

PubMed Central

Peraza Hernandez, E. A.; Lagoudas, D. C.

2017-01-01

Origami has enabled new approaches to the fabrication and functionality of multiple structures. Current methods for origami design are restricted to the idealization of folds as creases of zeroth-order geometric continuity. Such an idealization is not proper for origami structures of non-negligible fold thickness or maximum curvature at the folds restricted by material limitations. For such structures, folds are not properly represented as creases but rather as bent regions of higher-order geometric continuity. Such fold regions of arbitrary order of continuity are termed as smooth folds. This paper presents a method for solving the following origami design problem: given a goal shape represented as a polygonal mesh (termed as the goal mesh), find the geometry of a single planar sheet, its pattern of smooth folds, and the history of folding motion allowing the sheet to approximate the goal mesh. The parametrization of the planar sheet and the constraints that allow for a valid pattern of smooth folds are presented. The method is tested against various goal meshes having diverse geometries. The results show that every determined sheet approximates its corresponding goal mesh in a known folded configuration having fold angles obtained from the geometry of the goal mesh. PMID:28484322

Design and simulation of origami structures with smooth folds.

PubMed

Peraza Hernandez, E A; Hartl, D J; Lagoudas, D C

2017-04-01

Origami has enabled new approaches to the fabrication and functionality of multiple structures. Current methods for origami design are restricted to the idealization of folds as creases of zeroth-order geometric continuity. Such an idealization is not proper for origami structures of non-negligible fold thickness or maximum curvature at the folds restricted by material limitations. For such structures, folds are not properly represented as creases but rather as bent regions of higher-order geometric continuity. Such fold regions of arbitrary order of continuity are termed as smooth folds . This paper presents a method for solving the following origami design problem: given a goal shape represented as a polygonal mesh (termed as the goal mesh ), find the geometry of a single planar sheet, its pattern of smooth folds, and the history of folding motion allowing the sheet to approximate the goal mesh. The parametrization of the planar sheet and the constraints that allow for a valid pattern of smooth folds are presented. The method is tested against various goal meshes having diverse geometries. The results show that every determined sheet approximates its corresponding goal mesh in a known folded configuration having fold angles obtained from the geometry of the goal mesh.

A perturbative correction for electron-inertia in magnetized sheath structures

NASA Astrophysics Data System (ADS)

Gohain, Munmi; Karmakar, Pralay K.

2016-10-01

We propose a hydrodynamic model to study the equilibrium properties of planar plasma sheaths in two-component quasi-neutral magnetized plasmas. It includes weak but finite electron-inertia incorporated via a regular perturbation of the electronic fluid dynamics only relative to a new smallness parameter, δ, assessing the weak inertial-to-electromagnetic strengths. The zeroth-order perturbation around δ leads to the usual Boltzmann distribution law, which describes inertialess thermalized electrons. The forthwith next higher-order yields the modified Boltzmann law describing the putative lowest-order electron-inertial correction, which is applied meticulously to derive the local Bohm criterion for sheath formation. It is found to be influenced jointly by electron-inertial corrective effects, magnetic field and field orientation relative to the bulk plasma flow. We establish that the mutualistic action of electron-inertia amid gyro-kinetic effects slightly enhances the ion-flow Mach threshold value (typically, M i0 ⩾ 1.140), against the normal value of unity, confrontationally towards the sheath entrance. A numerical illustrative scheme is methodically constructed to see the parametric dependence of the new sheath properties on diverse problem arguments. The merits and demerits are highlighted in the light of the existing results conjointly with clear indication to future ameliorations.

Charge renormalization at the large-D limit for N-electron atoms and weakly bound systems

NASA Astrophysics Data System (ADS)

Kais, S.; Bleil, R.

1995-05-01

We develop a systematic way to determine an effective nuclear charge ZRD such that the Hartree-Fock results will be significantly closer to the exact energies by utilizing the analytically known large-D limit energies. This method yields an expansion for the effective nuclear charge in powers of (1/D), which we have evaluated to the first order. This first order approximation to the desired effective nuclear charge has been applied to two-electron atoms with Z=2-20, and weakly bound systems such as H-. The errors for the two-electron atoms when compared with exact results were reduced from ˜0.2% for Z=2 to ˜0.002% for large Z. Although usual Hartree-Fock calculations for H- show this to be unstable, our results reduce the percent error of the Hartree-Fock energy from 7.6% to 1.86% and predicts the anion to be stable. For N-electron atoms (N=3-18, Z=3-28), using only the zeroth order approximation for the effective charge significantly reduces the error of Hartree-Fock calculations and recovers more than 80% of the correlation energy.

Hybrid-exchange density-functional theory study of the electronic structure of MnV2O4 : Exotic orbital ordering in the cubic structure

NASA Astrophysics Data System (ADS)

Wu, Wei

2015-05-01

The electronic structures of cubic and tetragonal MnV2O4 have been studied using hybrid-exchange density-functional theory. The computed electronic structure of the tetragonal phase shows an antiferro-orbital ordering on V sites and a ferrimagnetic ground state (the spins on V and Mn are antialigned). These results are in good agreement with the previous theoretical result obtained from the local-density approximation + U methods [S. Sarkar et al., Phys. Rev. Lett. 102, 216405 (2009), 10.1103/PhysRevLett.102.216405]. Moreover, the electronic structure, especially the projected density of states of the cubic phase, has been predicted with good agreement with the recent soft x-ray spectroscopy experiment. Similar to the tetragonal phase, the spins on V and Mn in the cubic structure favor a ferrimagnetic configuration. Most interesting is that the computed charge densities of the spin-carrying orbitals on V in the cubic phase show an exotic orbital ordering, i.e., a ferro-orbital ordering along [110] but an antiferro-orbital ordering along [1 ¯10 ] .

Application of ray theory to propagation of low frequency noise from wind turbines

NASA Technical Reports Server (NTRS)

Hawkins, James A.

1987-01-01

Ray theory is used to explain data from two experiments (1985 and 1985) on the propagation of low frequency sound generated by the WTS-4 wind turbine. Emphasis is on downwind data, but some upwind measurements taken during the 1985 experiment are also considered. General ray theory for a moving medium is reviewed and ray equations obtained. Restrictions are introduced simplifying the equations and permitting the use of a ray theory program MEDUSA, the computed propagation loss curve of which is compared to the measurements. Good qualitative agreement is obtained with 1984 downwind data. The results indicate that the downwind sound field is that of a near-ground sound channel. Although more scatter is seen in the 1985 data, agreement between theory and data is also good. In particular, the position and magnitude of the jump in the sound levels associated with the beginning of the sound channel is correctly predicted. The theoretical explanation of the upwind data is less successful. Ray theory calculations indicate the formation of a shadow zone that, in fact, does not occur. While no sharp shadow zone is apparent in the data, the general expectation (based on ray theory) that sound levels should be much reduced upwind is confirmed by the data.

Two-dimensional potential double layers and discrete auroras

NASA Technical Reports Server (NTRS)

Kan, J. R.; Lee, L. C.; Akasofu, S.-I.

1979-01-01

This paper is concerned with the formation of the acceleration region for electrons which produce the visible auroral arc and with the formation of the inverted V precipitation region. The former is embedded in the latter, and both are associated with field-aligned current sheets carried by plasma sheet electrons. It is shown that an electron current sheet driven from the plasma sheet into the ionosphere leads to the formation of a two-dimensional potential double layer. For a current sheet of a thickness less than the proton gyrodiameter solutions are obtained in which the field-aligned potential drop is distributed over a length much greater than the Debye length. For a current sheet of a thickness much greater than the proton gyrodiameter solutions are obtained in which the potential drop is confined to a distance on the order of the Debye length. The electric field in the two-dimensional double-layer model is the zeroth-order field inherent to the current sheet configuration, in contrast to those models in which the electric field is attributed to the first-order field due to current instabilities or turbulences. The maximum potential in the two-dimensional double-layer models is on the order of the thermal energy of plasma sheet protons, which ranges from 1 to 10 keV.

Theory of Interactions of Intense Light with Nonlinear, Inhomogeneous, and Periodic Structures and Its Applications to Optical Bistability, Optic Gyroscopes, Nonlinear Spectroscopy, Radiation Protection, X-Ray Emission, and Related Fields.

DTIC Science & Technology

1987-10-01

bistable interaction of an electromagnetic wave with the simplest microscopic physical object. Most recently, consistent with this prediction , the hysteresis...1985, p. 17) credited both the experimental observation and the theoretical prediction as very important discoveries. London-based journal "Nature...order processes of this kind was also predicted , which was described as higher-order cyclo- -6- Raman effect whereby w, - W2 = nfl, where n is an

Nonlinear electron-phonon coupling in doped manganites

DOE PAGES

Esposito, Vincent; Fechner, M.; Mankowsky, R.; ...

2017-06-15

Here, we employ time-resolved resonant x-ray diffraction to study the melting of charge order and the associated insulator-to-metal transition in the doped manganite Pr 0.5Ca 0.5MnO 3 after resonant excitation of a high-frequency infrared-active lattice mode. We find that the charge order reduces promptly and highly nonlinearly as function of excitation fluence. Density-functional theory calculations suggest that direct anharmonic coupling between the excited lattice mode and the electronic structure drives these dynamics, highlighting a new avenue of nonlinear phonon control.

Nonlinear Electron-Phonon Coupling in Doped Manganites.

PubMed

Esposito, V; Fechner, M; Mankowsky, R; Lemke, H; Chollet, M; Glownia, J M; Nakamura, M; Kawasaki, M; Tokura, Y; Staub, U; Beaud, P; Först, M

2017-06-16

We employ time-resolved resonant x-ray diffraction to study the melting of charge order and the associated insulator-to-metal transition in the doped manganite Pr_{0.5}Ca_{0.5}MnO_{3} after resonant excitation of a high-frequency infrared-active lattice mode. We find that the charge order reduces promptly and highly nonlinearly as function of excitation fluence. Density-functional theory calculations suggest that direct anharmonic coupling between the excited lattice mode and the electronic structure drives these dynamics, highlighting a new avenue of nonlinear phonon control.

Conformational Asymmetry and Quasicrystal Approximants in Linear Diblock Copolymers

NASA Astrophysics Data System (ADS)

Schulze, Morgan W.; Lewis, Ronald M.; Lettow, James H.; Hickey, Robert J.; Gillard, Timothy M.; Hillmyer, Marc A.; Bates, Frank S.

2017-05-01

Small angle x-ray scattering experiments on three model low molar mass diblock copolymer systems containing minority polylactide and majority hydrocarbon blocks demonstrate that conformational asymmetry stabilizes the Frank-Kasper σ phase. Differences in block flexibility compete with space filling at constant density inducing the formation of polyhedral shaped particles that assemble into this low symmetry ordered state with local tetrahedral coordination. These results confirm predictions from self-consistent field theory that establish the origins of symmetry breaking in the ordering of block polymer melts subjected to compositional and conformational asymmetry.

Magnetic field homogeneity perturbations in finite Halbach dipole magnets.

PubMed

Turek, Krzysztof; Liszkowski, Piotr

2014-01-01

Halbach hollow cylinder dipole magnets of a low or relatively low aspect ratio attract considerable attention due to their applications, among others, in compact NMR and MRI systems for investigating small objects. However, a complete mathematical framework for the analysis of magnetic fields in these magnets has been developed only for their infinitely long precursors. In such a case the analysis is reduced to two-dimensions (2D). The paper details the analysis of the 3D magnetic field in the Halbach dipole cylinders of a finite length. The analysis is based on three equations in which the components of the magnetic flux density Bx, By and Bz are expanded to infinite power series of the radial coordinate r. The zeroth term in the series corresponds to a homogeneous magnetic field Bc, which is perturbed by the higher order terms due to a finite magnet length. This set of equations is supplemented with an equation for the field profile B(z) along the magnet axis, presented for the first time. It is demonstrated that the geometrical factors in the coefficients of particular powers of r, defined by intricate integrals are the coefficients of the Taylor expansion of the homogeneity profile (B(z)-Bc)/Bc. As a consequence, the components of B can be easily calculated with an arbitrary accuracy. In order to describe perturbations of the field due to segmentation, two additional equations are borrowed from the 2D theory. It is shown that the 2D approach to the perturbations generated by the segmentation can be applied to the 3D Halbach structures unless r is not too close to the inner radius of the cylinder ri. The mathematical framework presented in the paper was verified with great precision by computations of B by a highly accurate integration of the magnetostatic Coulomb law and utilized to analyze the inhomogeneity of the magnetic field in the magnet with the accuracy better than 1 ppm. Copyright © 2013 Elsevier Inc. All rights reserved.

Symmetries of the Space of Linear Symplectic Connections

NASA Astrophysics Data System (ADS)

Fox, Daniel J. F.

2017-01-01

There is constructed a family of Lie algebras that act in a Hamiltonian way on the symplectic affine space of linear symplectic connections on a symplectic manifold. The associated equivariant moment map is a formal sum of the Cahen-Gutt moment map, the Ricci tensor, and a translational term. The critical points of a functional constructed from it interpolate between the equations for preferred symplectic connections and the equations for critical symplectic connections. The commutative algebra of formal sums of symmetric tensors on a symplectic manifold carries a pair of compatible Poisson structures, one induced from the canonical Poisson bracket on the space of functions on the cotangent bundle polynomial in the fibers, and the other induced from the algebraic fiberwise Schouten bracket on the symmetric algebra of each fiber of the cotangent bundle. These structures are shown to be compatible, and the required Lie algebras are constructed as central extensions of their! linear combinations restricted to formal sums of symmetric tensors whose first order term is a multiple of the differential of its zeroth order term.

Density and pressure variability in the mesosphere and thermosphere

NASA Technical Reports Server (NTRS)

Davis, T. M.

1986-01-01

In an effort to isolate the essential physics of the mesosphere and the thermosphere, a steady one-dimensional density and pressure model has been developed in support of related NASA activities, i.e., projects such as the AOTV and the Space Station. The model incorporates a zeroth order basic state including both the three-dimensional wind field and its associated shear structure, etc. A first order wave field is also incorporated in period bands ranging from about one second to one day. Both basic state and perturbation quantities satsify the combined constraints of mass, linear momentum and energy conservation on the midlatitude beta plane. A numerical (iterative) technique is used to solve for the vertical wind which is coupled to the density and pressure fields. The temperature structure from 1 to 1000 km and the lower boundary conditions are specified using the U.S. Standard Atmosphere 1976. Vertical winds are initialized at the top of the Planetary Boundary Layer using Ekman pumping values over flat terrain. The model also allows for the generation of waves during the geostrophic adjustment process and incorporates wave nonlinearity effects.

Deep-etched sinusoidal polarizing beam splitter grating.

PubMed

Feng, Jijun; Zhou, Changhe; Cao, Hongchao; Lv, Peng

2010-04-01

A sinusoidal-shaped fused-silica grating as a highly efficient polarizing beam splitter (PBS) is investigated based on the simplified modal method. The grating structure depends mainly on the ratio of groove depth to grating period and the ratio of incident wavelength to grating period. These ratios can be used as a guideline for the grating design at different wavelengths. A sinusoidal-groove PBS grating is designed at a wavelength of 1310 nm under Littrow mounting, and the transmitted TM and TE polarized waves are mainly diffracted into the zeroth order and the -1st order, respectively. The grating profile is optimized by using rigorous coupled-wave analysis. The designed PBS grating is highly efficient (>95.98%) over the O-band wavelength range (1260-1360 nm) for both TE and TM polarizations. The sinusoidal grating can exhibit higher diffraction efficiency, larger extinction ratio, and less reflection loss than the rectangular-groove PBS grating. By applying wet etching technology on the rectangular grating, which was manufactured by holographic recording and inductively coupled plasma etching technology, the sinusoidal grating can be approximately fabricated. Experimental results are in agreement with theoretical values.

Longitudinal and bulk viscosities of Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Tankeshwar, K.; Pathak, K. N.; Ranganathan, S.

1996-12-01

Expressions for the longitudinal and bulk viscosities have been derived using Green Kubo formulae involving the time integral of the longitudinal and bulk stress autocorrelation functions. The time evolution of stress autocorrelation functions are determined using the Mori formalism and a memory function which is obtained from the Mori equation of motion. The memory function is of hyperbolic secant form and involves two parameters which are related to the microscopic sum rules of the respective autocorrelation function. We have derived expressions for the zeroth-, second-and fourth- order sum rules of the longitudinal and bulk stress autocorrelation functions. These involve static correlation functions up to four particles. The final expressions for these have been put in a form suitable for numerical calculations using low- order decoupling approximations. The numerical results have been obtained for the sum rules of longitudinal and bulk stress autocorrelation functions. These have been used to calculate the longitudinal and bulk viscosities and time evolution of the longitudinal stress autocorrelation function of the Lennard-Jones fluids over wide ranges of densities and temperatures. We have compared our results with the available computer simulation data and found reasonable agreement.

Renormalization of the weak hadronic current in the nuclear medium

NASA Astrophysics Data System (ADS)

Siiskonen, T.; Hjorth-Jensen, M.; Suhonen, J.

2001-05-01

The renormalization of the weak charge-changing hadronic current as a function of the reaction energy release is studied at the nucleonic level. We have calculated the average quenching factors for each type of current (vector, axial vector, and induced pseudoscalar). The obtained quenching in the axial vector part is, at zero momentum transfer, 19% for the 1s0d shell and 23% in the 1p0f shell. We have extended the calculations also to heavier systems such as 56Ni and 100Sn, where we obtain stronger quenchings, 44% and 59%, respectively. Gamow-Teller-type transitions are discussed, along with the higher-order matrix elements. The quenching factors are constant up to roughly 60 MeV momentum transfer. Therefore the use of energy-independent quenching factors in beta decay is justified. We also found that going beyond the zeroth and first order operators (in inverse nucleon mass) does not give any substantial contribution. The extracted renormalization to the ratio CP/CA at q=100 MeV is -3.5%, -7.1%, -28.6%, and +8.7% for mass 16, 40, 56, and 100, respectively.

Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge

NASA Astrophysics Data System (ADS)

Lam, Royce K.; Raj, Sumana L.; Pascal, Tod A.; Pemmaraju, C. D.; Foglia, Laura; Simoncig, Alberto; Fabris, Nicola; Miotti, Paolo; Hull, Christopher J.; Rizzuto, Anthony M.; Smith, Jacob W.; Mincigrucci, Riccardo; Masciovecchio, Claudio; Gessini, Alessandro; De Ninno, Giovanni; Diviacco, Bruno; Roussel, Eleonore; Spampinati, Simone; Penco, Giuseppe; Di Mitri, Simone; Trovò, Mauro; Danailov, Miltcho B.; Christensen, Steven T.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Coreno, Marcello; Poletto, Luca; Drisdell, Walter S.; Prendergast, David; Giannessi, Luca; Principi, Emiliano; Nordlund, Dennis; Saykally, Richard J.; Schwartz, Craig P.

2018-07-01

We have examined the transmission of soft X-ray pulses from the FERMI free electron laser through carbon films of varying thickness, quantifying nonlinear effects of pulses above and below the carbon K-edge. At typical of soft X-ray free electron laser intensities, pulses exhibit linear absorption at photon energies above and below the K-edge, ∼308 and ∼260 eV, respectively; whereas two-photon absorption becomes significant slightly below the K-edge, ∼284.2 eV. The measured two-photon absorption cross section at 284.18 eV (∼6 × 10-48 cm4 s) is 7 orders of magnitude above what is expected from a simple theory based on hydrogen-like atoms - a result of resonance effects.

Asymptotic derivation of nonlocal plate models from three-dimensional stress gradient elasticity

NASA Astrophysics Data System (ADS)

Hache, F.; Challamel, N.; Elishakoff, I.

2018-01-01

This paper deals with the asymptotic derivation of thin and thick nonlocal plate models at different orders from three-dimensional stress gradient elasticity, through the power series expansions of the displacements in the thickness ratio of the plate. Three nonlocal asymptotic approaches are considered: a partial nonlocality following the thickness of the plate, a partial nonlocality following the two directions of the plates and a full nonlocality (following all the directions). The three asymptotic approaches lead at the zeroth order to a nonlocal Kirchhoff-Love plate model, but differ in the expression of the length scale. The nonlocal asymptotic models coincide at this order with the stress gradient Kirchhoff-Love plate model, only when the nonlocality is following the two directions of the plate and expressed through a nabla operator. This asymptotic model also yields the nonlocal truncated Uflyand-Mindlin plate model at the second order. However, the two other asymptotic models lead to equations that differ from the current existing nonlocal engineering models (stress gradient engineering plate models). The natural frequencies for an all-edges simply supported plate are obtained for each model. It shows that the models provide similar results for low orders of frequencies or small thickness ratio or nonlocal lengths. Moreover, only the asymptotic model with a partial nonlocality following the two directions of the plates is consistent with a stress gradient plate model, whatever the geometry of the plate.

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

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

Li, Zhendong; Xiao, Yunlong; Liu, Wenjian, E-mail: liuwjbdf@gmail.com

2014-08-07

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α{supmore » 2} in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α{sup 2}) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.« less

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

NASA Astrophysics Data System (ADS)

Li, Zhendong; Xiao, Yunlong; Liu, Wenjian

2014-08-01

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α2 in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α ^2) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.

Complex Sequencing Rules of Birdsong Can be Explained by Simple Hidden Markov Processes

PubMed Central

Katahira, Kentaro; Suzuki, Kenta; Okanoya, Kazuo; Okada, Masato

2011-01-01

Complex sequencing rules observed in birdsongs provide an opportunity to investigate the neural mechanism for generating complex sequential behaviors. To relate the findings from studying birdsongs to other sequential behaviors such as human speech and musical performance, it is crucial to characterize the statistical properties of the sequencing rules in birdsongs. However, the properties of the sequencing rules in birdsongs have not yet been fully addressed. In this study, we investigate the statistical properties of the complex birdsong of the Bengalese finch (Lonchura striata var. domestica). Based on manual-annotated syllable labeles, we first show that there are significant higher-order context dependencies in Bengalese finch songs, that is, which syllable appears next depends on more than one previous syllable. We then analyze acoustic features of the song and show that higher-order context dependencies can be explained using first-order hidden state transition dynamics with redundant hidden states. This model corresponds to hidden Markov models (HMMs), well known statistical models with a large range of application for time series modeling. The song annotation with these models with first-order hidden state dynamics agreed well with manual annotation, the score was comparable to that of a second-order HMM, and surpassed the zeroth-order model (the Gaussian mixture model; GMM), which does not use context information. Our results imply that the hierarchical representation with hidden state dynamics may underlie the neural implementation for generating complex behavioral sequences with higher-order dependencies. PMID:21915345

Generic weak isolated horizons

NASA Astrophysics Data System (ADS)

Chatterjee, Ayan; Ghosh, Amit

2006-12-01

Weak isolated horizon boundary conditions have been relaxed supposedly to their weakest form so that both zeroth and first laws of black hole mechanics hold. This makes the formulation more amenable for applications in both analytic and numerical relativities. It also unifies the phase spaces of non-extremal and extremal black holes.

Nodal aberration theory for wild-filed asymmetric optical systems

NASA Astrophysics Data System (ADS)

Chen, Yang; Cheng, Xuemin; Hao, Qun

2016-10-01

Nodal Aberration Theory (NAT) was used to calculate the zero field position in Full Field Display (FFD) for the given aberration term. Aiming at wide-filed non-rotational symmetric decentered optical systems, we have presented the nodal geography behavior of the family of third-order and fifth-order aberrations. Meanwhile, we have calculated the wavefront aberration expressions when one optical element in the system is tilted, which was not at the entrance pupil. By using a three-piece-cellphone lens example in optical design software CodeV, the nodal geography is testified under several situations; and the wavefront aberrations are calculated when the optical element is tilted. The properties of the nodal aberrations are analyzed by using Fringe Zernike coefficients, which are directly related with the wavefront aberration terms and usually obtained by real ray trace and wavefront surface fitting.

Search of the energetic gamma-ray experiment telescope (EGRET) data for high-energy gamma-ray microsecond bursts

NASA Technical Reports Server (NTRS)

Fichtel, C. E.; Bertsch, D. L.; Dingus, B. L.; Esposito, J. A.; Hartman, R. C.; Hunter, S. D.; Kanbach, G.; Kniffen, D. A.; Lin, Y. C.; Mattox, J. R.

1994-01-01

Hawking (1974) and Page & Hawking (1976) investigated theoretically the possibility of detecting high-energy gamma rays produced by the quantum-mechanical decay of a small black hole created in the early universe. They concluded that, at the very end of the life of the small black hole, it would radiate a burst of gamma rays peaked near 250 MeV with a total energy of about 10(exp 34) ergs in the order of a microsecond or less. The characteristics of a black hole are determined by laws of physics beyond the range of current particle accelerators; hence, the search for these short bursts of high-energy gamma rays provides at least the possibility of being the first test of this region of physics. The Compton Observatory Energetic Gamma-Ray Experiment Telescope (EGRET) has the capability of detecting directly the gamma rays from such bursts at a much fainter level than SAS 2, and a search of the EGRET data has led to an upper limit of 5 x 10(exp -2) black hole decays per cu pc per yr, placing constraints on this and other theories predicting microsecond high-energy gamma-ray bursts.

CGRO Guest Investigator Program

NASA Technical Reports Server (NTRS)

Begelman, Mitchell C.

1997-01-01

The following are highlights from the research supported by this grant: (1) Theory of gamma-ray blazars: We studied the theory of gamma-ray blazars, being among the first investigators to propose that the GeV emission arises from Comptonization of diffuse radiation surrounding the jet, rather than from the synchrotron-self-Compton mechanism. In related work, we uncovered possible connections between the mechanisms of gamma-ray blazars and those of intraday radio variability, and have conducted a general study of the role of Compton radiation drag on the dynamics of relativistic jets. (2) A Nonlinear Monte Carlo code for gamma-ray spectrum formation: We developed, tested, and applied the first Nonlinear Monte Carlo (NLMC) code for simulating gamma-ray production and transfer under much more general (and realistic) conditions than are accessible with other techniques. The present version of the code is designed to simulate conditions thought to be present in active galactic nuclei and certain types of X-ray binaries, and includes the physics needed to model thermal and nonthermal electron-positron pair cascades. Unlike traditional Monte-Carlo techniques, our method can accurately handle highly non-linear systems in which the radiation and particle backgrounds must be determined self-consistently and in which the particle energies span many orders of magnitude. Unlike models based on kinetic equations, our code can handle arbitrary source geometries and relativistic kinematic effects In its first important application following testing, we showed that popular semi-analytic accretion disk corona models for Seyfert spectra are seriously in error, and demonstrated how the spectra can be simulated if the disk is sparsely covered by localized 'flares'.

Critical behavior of the order-disorder phase transition in β -brass investigated by x-ray scattering

NASA Astrophysics Data System (ADS)

Madsen, A.; Als-Nielsen, J.; Hallmann, J.; Roth, T.; Lu, W.

2016-07-01

β -brass exhibits an archetypical example of an order-disorder transition with a critical behavior that was previously investigated by neutron scattering. The data were well described by the three-dimensional (3d) Ising model but the relatively crude experimental resolution prevented an in-depth examination of the single-length scaling hypothesis, a cornerstone in the theory of critical phenomena. With the development of synchrotron x-ray experiments, high-resolution data could be recorded and surprisingly it was found that the single-length scaling did not hold in most critical systems, possibly due to strain originating from surface defects and/or impurities. In this paper we demonstrate single-length critical behavior using high-resolution x-ray scattering in β -brass. The investigations confirm that β -brass behaves like a 3d Ising system over a wide range of length scales comprising correlated clusters of millions of atoms. To vary the surface sensitivity, experiments have been performed both in Bragg reflection and Laue transmission geometries but without any substantial differences observed in the scaling and critical behavior.

Astronomical reach of fundamental physics.

PubMed

Burrows, Adam S; Ostriker, Jeremiah P

2014-02-18

Using basic physical arguments, we derive by dimensional and physical analysis the characteristic masses and sizes of important objects in the universe in terms of just a few fundamental constants. This exercise illustrates the unifying power of physics and the profound connections between the small and the large in the cosmos we inhabit. We focus on the minimum and maximum masses of normal stars, the corresponding quantities for neutron stars, the maximum mass of a rocky planet, the maximum mass of a white dwarf, and the mass of a typical galaxy. To zeroth order, we show that all these masses can be expressed in terms of either the Planck mass or the Chandrasekar mass, in combination with various dimensionless quantities. With these examples, we expose the deep interrelationships imposed by nature between disparate realms of the universe and the amazing consequences of the unifying character of physical law.

Determining partial differential cross sections for low-energy electron photodetachment involving conical intersections using the solution of a Lippmann-Schwinger equation constructed with standard electronic structure techniques.

PubMed

Han, Seungsuk; Yarkony, David R

2011-05-07

A method for obtaining partial differential cross sections for low energy electron photodetachment in which the electronic states of the residual molecule are strongly coupled by conical intersections is reported. The method is based on the iterative solution to a Lippmann-Schwinger equation, using a zeroth order Hamiltonian consisting of the bound nonadiabatically coupled residual molecule and a free electron. The solution to the Lippmann-Schwinger equation involves only standard electronic structure techniques and a standard three-dimensional free particle Green's function quadrature for which fast techniques exist. The transition dipole moment for electron photodetachment, is a sum of matrix elements each involving one nonorthogonal orbital obtained from the solution to the Lippmann-Schwinger equation. An expression for the electron photodetachment transition dipole matrix element in terms of Dyson orbitals, which does not make the usual orthogonality assumptions, is derived.

Estimates of the Modeling Error of the α -Models of Turbulence in Two and Three Space Dimensions

NASA Astrophysics Data System (ADS)

Dunca, Argus A.

2017-12-01

This report investigates the convergence rate of the weak solutions w^{α } of the Leray-α , modified Leray-α , Navier-Stokes-α and the zeroth ADM turbulence models to a weak solution u of the Navier-Stokes equations. It is assumed that this weak solution u of the NSE belongs to the space L^4(0, T; H^1) . It is shown that under this regularity condition the error u-w^{α } is O(α ) in the norms L^2(0, T; H^1) and L^{∞}(0, T; L^2) , thus improving related known results. It is also shown that the averaged error \\overline{u}-\\overline{w^{α }} is higher order, O(α ^{1.5}) , in the same norms, therefore the α -regularizations considered herein approximate better filtered flow structures than the exact (unfiltered) flow velocities.

Monitoring of chlorsulfuron in biological fluids and water samples by molecular fluorescence using rhodamine B as fluorophore.

PubMed

Alesso, Magdalena; Escudero, Luis A; Talio, María Carolina; Fernández, Liliana P

2016-11-01

A new simple methodology is proposed for chlorsufuron (CS) traces quantification based upon enhancement of rhodamine B (RhB) fluorescent signal. Experimental variables that influence fluorimetric sensitivity have been studied and optimized. The zeroth order regression calibration was linear from 0.866 to 35.800µgL(-1) CS, with a correlation coefficient of 0.99. At optimal experimental conditions, a limit of detection of 0.259µgL(-1) and a limit of quantification of 0.866µgL(-1) were obtained. The method showed good sensitivity and adequate selectivity and was applied to the determination of trace amounts of CS in plasma, serum and water samples with satisfactory results analyzed by ANOVA test. The proposed methodology represents an alternative to traditional chromatographic techniques for CS monitoring in complex samples, using an accessible instrument in control laboratories. Copyright © 2016 Elsevier B.V. All rights reserved.

Polarizing beam splitter of deep-etched triangular-groove fused-silica gratings.

PubMed

Zheng, Jiangjun; Zhou, Changhe; Feng, Jijun; Wang, Bo

2008-07-15

We investigated the use of a deep-etched fused-silica grating with triangular-shaped grooves as a highly efficient polarizing beam splitter (PBS). A triangular-groove PBS grating is designed at a wavelength of 1550 nm to be used in optical communication. When it is illuminated in Littrow mounting, the transmitted TE- and TM-polarized waves are mainly diffracted in the minus-first and zeroth orders, respectively. The design condition is based on the average differences of the grating mode indices, which is verified by using rigorous coupled-wave analysis. The designed PBS grating is highly efficient over the C+L band range for both TE and TM polarizations (>97.68%). It is shown that such a triangular-groove PBS grating can exhibit a higher diffraction efficiency, a larger extinction ratio, and less reflection loss than the binary-phase fused-silica PBS grating.

Astronomical reach of fundamental physics

PubMed Central

Burrows, Adam S.; Ostriker, Jeremiah P.

2014-01-01

Using basic physical arguments, we derive by dimensional and physical analysis the characteristic masses and sizes of important objects in the universe in terms of just a few fundamental constants. This exercise illustrates the unifying power of physics and the profound connections between the small and the large in the cosmos we inhabit. We focus on the minimum and maximum masses of normal stars, the corresponding quantities for neutron stars, the maximum mass of a rocky planet, the maximum mass of a white dwarf, and the mass of a typical galaxy. To zeroth order, we show that all these masses can be expressed in terms of either the Planck mass or the Chandrasekar mass, in combination with various dimensionless quantities. With these examples, we expose the deep interrelationships imposed by nature between disparate realms of the universe and the amazing consequences of the unifying character of physical law. PMID:24477692

Fields of an ultrashort tightly focused radially polarized laser pulse in a linear response plasma

NASA Astrophysics Data System (ADS)

Salamin, Yousef I.

2017-10-01

Analytical expressions for the fields of a radially polarized, ultrashort, and tightly focused laser pulse propagating in a linear-response plasma are derived and discussed. The fields are obtained from solving the inhomogeneous wave equations for the vector and scalar potentials, linked by the Lorenz gauge, in a plasma background. First, the scalar potential is eliminated using the gauge condition, then the vector potential is synthesized from Fourier components of an initial uniform distribution of wavenumbers, and the inverse Fourier transformation is carried out term-by-term in a truncated series (finite sum). The zeroth-order term in, for example, the axial electric field component is shown to model a pulse much better than its widely used paraxial approximation counterpart. Some of the propagation characteristics of the fields are discussed and all fields are shown to have manifested the expected limits for propagation in a vacuum.

Normal incidence infrared modulator based on single quantum well intersubband transitions

NASA Astrophysics Data System (ADS)

Vandermeiren, W.; Stiens, J.; Shkerdin, G.; De Tandt, C.; Vounckx, R.

2014-01-01

An infrared modulator of which the working principle is based on evanescent wave generation and intersubband transitions in a single AlGaAs/GaAs quantum well is presented here. CO2 laser light at normal incidence is coupled to an evanescent wave by means of a sub-wavelength diffraction grating. Modulation of the zeroth order reflective mode is achieved by applying an electric field across the quantum well. The model for deriving the complex refractive index of the quantum well region is presented and used for numerical diffraction efficiency simulations as a function of the groove height and period. Two specimens with different groove heights were fabricated. Experiments are conducted at a wavelength of 10.6 µm. At this wavelength a relatively strong absolute modulation depth of about 20% could be observed. The experimental results are in good agreement with our model and diffraction efficiency calculations.

Facile synthesis of ZnFe2O4 photocatalysts for decolourization of organic dyes under solar irradiation

PubMed Central

Behera, Arjun; Kandi, Debasmita; Majhi, Sanjit Manohar

2018-01-01

ZnFe2O4 was fabricated by a simple solution-combustion method. The structural, optical and electronic properties are investigated by XRD, TEM, FESEM, UV–vis DRS, PL, FTIR and photocurrent measurements. The photocatalytic activity of the prepared material is studied with regard to the degradation of rhodamine B (Rh B) and Congo red under solar irradiation. The kinetic study showed that the material exhibits zeroth and first order reaction kinetics for the degradation of Rh B and Congo red, respectively. The photocatalytic behaviour of ZnFe2O4 was systematically studied as a function of the activation temperature. ZnFe2O4 prepared at 500 °C showed the highest activity in degrading Rh B and Congo red. The highest activity of ZnFe2O4-500 °C correlates well with the lowest PL intensity, highest photocurrent and lowest particle size. PMID:29515956

A generalized weight-based particle-in-cell simulation scheme

NASA Astrophysics Data System (ADS)

Lee, W. W.; Jenkins, T. G.; Ethier, S.

2011-03-01

A generalized weight-based particle simulation scheme suitable for simulating magnetized plasmas, where the zeroth-order inhomogeneity is important, is presented. The scheme is an extension of the perturbative simulation schemes developed earlier for particle-in-cell (PIC) simulations. The new scheme is designed to simulate both the perturbed distribution ( δf) and the full distribution (full- F) within the same code. The development is based on the concept of multiscale expansion, which separates the scale lengths of the background inhomogeneity from those associated with the perturbed distributions. The potential advantage for such an arrangement is to minimize the particle noise by using δf in the linear stage of the simulation, while retaining the flexibility of a full- F capability in the fully nonlinear stage of the development when signals associated with plasma turbulence are at a much higher level than those from the intrinsic particle noise.

Surface-treated self-standing curved crystals as high-efficiency elements for X- and γ-ray optics: theory and experiment.

PubMed

Bonnini, Elisa; Buffagni, Elisa; Zappettini, Andrea; Doyle, Stephen; Ferrari, Claudio

2015-06-01

The efficiency of a Laue lens for X- and γ-ray focusing in the energy range 60-600 keV is closely linked to the diffraction efficiency of the single crystals composing the lens. A powerful focusing system is crucial for applications like medical imaging and X-ray astronomy where wide beams must be focused. Mosaic crystals with a high density, such as Cu or Au, and bent crystals with curved diffracting planes (CDPs) are considered for the realization of a focusing system for γ-rays, owing to their high diffraction efficiency in a predetermined angular range. In this work, a comparison of the efficiency of CDP crystals and Cu and Au mosaic crystals was performed on the basis of the theory of X-ray diffraction. Si, GaAs and Ge CDP crystals with optimized thicknesses and moderate radii of curvature of several tens of metres demonstrate comparable or superior performance with respect to the higher atomic number mosaic crystals generally used. In order to increase the efficiency of the lens further, a stack of several CDP crystals is proposed as an optical element. CDP crystals were obtained by a surface-damage method, and a stack of two surface-damaged bent Si crystals was prepared and tested. Rocking curves of the stack were performed with synchrotron radiation at 19 keV to check the lattice alignment: they exhibited only one diffraction peak.

Modeling a 400 Hz Signal Transmission Through the South China Sea Basin

DTIC Science & Technology

2009-03-01

TRACING ..........................8 1. General Ray Theory and the Eikonal Approximation .....................8 2. Hamiltonian Ray Tracing...HAMILTONIAN RAY TRACING 1. General Ray Theory and the Eikonal Approximation In general, modeling acoustic propagation through the ocean necessitates... eikonal and represents the phase component of the solution. Since solutions of constant phase represent wave fronts, and rays travel in a direction

The Progress of Physics

NASA Astrophysics Data System (ADS)

Schuster, Arthur

2015-10-01

Introduction; 1. Scope of lectures. State of physics in 1875. Science of energy. Theory of gases. Elastic solid theory of light. Maxwell's theory of electricity. Training of students. Maxwell's view. Accurate measurement and discovery of Argon. German methods. Kirchhoff's laboratory. Wilhelm Weber's laboratory. The two laboratories of Berlin. Laboratory instruction at Manchester. Position of physics in mathematical tripos at Cambridge. Todhunter's views. The Cavendish laboratory. Spectrum analysis. The radiometer. Theory of vortex atom; 2. Action at a distance. Elastic solid of theory of light. Maxwell's theory of electrical action. Electro-magnetic theory. Verification of electromagnetic theory by Hertz. Electro-magnetic waves. Wireless telegraphy. First suggestion of molecular structure of electricity. Early experiments in the electric discharge through gases. Kathode rays. Works of Goldstein and Crookes. Hittorf's investigations. Own work on the discharge through gases. Ionization of gases. Magnetic deflexion of kathode rays. J. J. Thomson's experiments. Measurement of atomic charge; 3. Roentgen's discovery. Theories of Roentgen rays. Ionizing power of Roentgen rays. Conduction of electricity through ionized gases. Discovery of radio-activity. Discovery of radium. Magnetic deflexion of rays emitted by radio-active bodies. Discovery of emanations. Theory of radio-active change. Decay of the atom. Connexion between helium and the a ray. Helium produced by radium. Strutt's researches on helium accumulated in rocks. Electric inertia. Constitution of atom. J. J. Thomson's theory of Roentgen radiation. The Michelson-Morley experiment. Principle of relativity. The Zeeman effect. Other consequences of electron theory. Contrast between old and modern school of physics; 4. Observational sciences. Judgment affected by scale. Terrestrial magnetism. Existence of potential. Separation of internal and external causes. Diurnal variation. Magnetic storms. Their causes. Solar influence. Theories of secular variation. Atmospheric electricity. Negative charge of Earth. Ionization of air. Origin of atmospheric electricity. Electric charge of rain. Ebert's theory. Cause of thunderstorms. The age of the Earth. Rigidity of Earth. Displacement of axis. Gravitation. Identity of molecules of the same kind; Index.

The origin of cosmic rays

NASA Technical Reports Server (NTRS)

Eichler, D.

1986-01-01

Data related to the development of cosmic rays are discussed. The relationship between cosmic ray production and the steady-state Boltzmann equation is analyzed. The importance of the power-law spectrum, the scattering rate, the theory of shock acceleration, anisotropic instabilities, and cosmic ray diffusion in the formation of cosmic rays is described. It is noted that spacecraft observations at the earth's bow shock are useful for studying cosmic rays and that the data support the collisionless shock-wave theory of cosmic ray origin.

Variable character of O—O and M—O bonding in side-on (η2) 1:1 metal complexes of O2

PubMed Central

Cramer, Christopher J.; Tolman, William B.; Theopold, Klaus H.; Rheingold, Arnold L.

2003-01-01

The structures and the O—O and M—O bonding characters of a series of reported side-on (η2) 1:1 metal complexes of O2 are analyzed by using density functional theory calculations. Comparison of the calculated and experimental systems with respect to O—O bond distance, O—O stretching frequency, and O—O and M—O bond orders provides new insights into subtle influences relevant to O2 activation processes in biology and catalysis. The degree of charge transfer from the generally electron-rich metals to the dioxygen fragment is found to be variable, such that there are species well described as superoxides, others well described as peroxides, and several cases having intermediate character. Increased charge transfer to dioxygen takes place via overlap of the metal dxy orbital with the in-plane π* orbital of O2 and results in increased M—O bond orders and decreased O—O bond orders. Comparison of theory and experiment over the full range of compounds studied suggests that reevaluation of the O—O bond lengths determined from certain x-ray crystal structures is warranted; in one instance, an x-ray crystal structure redetermination was performed at low temperature, confirming the theoretical prediction. Librational motion of the coordinated O2 is identified as a basis for significant underestimation of the O—O distance at high temperature. PMID:12634422

Higher-order paraxial theory of the propagation of ring rippled laser beam in plasma: Relativistic ponderomotive regime

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

Purohit, Gunjan, E-mail: gunjan75@gmail.com; Rawat, Priyanka; Chauhan, Prashant

This article presents higher-order paraxial theory (non-paraxial theory) for the ring ripple formation on an intense Gaussian laser beam and its propagation in plasma, taking into account the relativistic-ponderomotive nonlinearity. The intensity dependent dielectric constant of the plasma has been determined for the main laser beam and ring ripple superimposed on the main laser beam. The dielectric constant of the plasma is modified due to the contribution of the electric field vector of ring ripple. Nonlinear differential equations have been formulated to examine the growth of ring ripple in plasma, self focusing of main laser beam, and ring rippled lasermore » beam in plasma using higher-order paraxial theory. These equations have been solved numerically for different laser intensities and plasma frequencies. The well established experimental laser and plasma parameters are used in numerical calculation. It is observed that the focusing of the laser beams (main and ring rippled) becomes fast in the nonparaxial region by expanding the eikonal and other relevant quantities up to the fourth power of r. The splitted profile of laser beam in the plasma is observed due to uneven focusing/defocusing of the axial and off-axial rays. The growths of ring ripple increase when the laser beam intensity increases. Furthermore, the intensity profile of ring rippled laser beam gets modified due to the contribution of growth rate.« less

Identifying the donor star of the most extreme ULX pulsar

NASA Astrophysics Data System (ADS)

Heida, Marianne

2017-08-01

Ultraluminous X-ray sources (ULXs) were once among the most promising candidates for long sought after intermediate-mass black holes, owing to their high X-ray luminosities (>10^39 erg/s) and off-nuclear positions. NGC 5907 ULX-1 was a prime example, and since it regularly reaches 10^41 erg/s it was thought to harbour a black hole with a mass of at least 500 solar masses. But in an astonishing discovery, the source was found to exhibit pulsations in the X-rays on second-timescales, revealing it to be a pulsar powered by accretion onto a neutron star with only 1.4 solar masses. This discovery challenges every known theory of accretion onto a compact object, which in this object exceeds the Eddington limit by a factor of 500. It requires us to imagine extreme departures from known accretion theory and/or binary evolution scenarios. The fuel source should be a massive companion star in order to sustain the required mass accretion rate, however X-ray timing favors a low-mass star. With the ability to detect a massive star, a short HST/WFC3 NIR observation would solve this mystery. A detection of a supergiant donor would open the path to future dynamical mass measurements with JWST, while a non-detection would prove that this extreme ULX pulsar contains a low-mass donor star, forcing us to consider new evolutionary formation channels.

Theory-restricted resonant x-ray reflectometry of quantum materials

NASA Astrophysics Data System (ADS)

Fürsich, Katrin; Zabolotnyy, Volodymyr B.; Schierle, Enrico; Dudy, Lenart; Kirilmaz, Ozan; Sing, Michael; Claessen, Ralph; Green, Robert J.; Haverkort, Maurits W.; Hinkov, Vladimir

2018-04-01

The delicate interplay of competing phases in quantum materials is dominated by parameters such as the crystal field potential, the spin-orbit coupling, and, in particular, the electronic correlation strength. Whereas small quantitative variations of the parameter values can thus qualitatively change the material, these values can hitherto hardly be obtained with reasonable precision, be it theoretically or experimentally. Here we propose a solution combining resonant x-ray reflectivity (RXR) with multiplet ligand field theory (MLFT). We first perform ab initio DFT calculations within the MLFT framework to get initial parameter values, which we then use in a fit of the theoretical model to RXR. To validate our method, we apply it to NiO and SrTiO3 and obtain parameter values, which are amended by as much as 20 % compared to the ab initio results. Our approach is particularly useful to investigate topologically trivial and nontrivial correlated insulators, staggered moments in magnetically or orbitally ordered materials, and reconstructed interfaces.

Image defects from surface and alignment errors in grazing incidence telescopes

NASA Technical Reports Server (NTRS)

Saha, Timo T.

1989-01-01

The rigid body motions and low frequency surface errors of grazing incidence Wolter telescopes are studied. The analysis is based on surface error descriptors proposed by Paul Glenn. In his analysis, the alignment and surface errors are expressed in terms of Legendre-Fourier polynomials. Individual terms in the expression correspond to rigid body motions (decenter and tilt) and low spatial frequency surface errors of mirrors. With the help of the Legendre-Fourier polynomials and the geometry of grazing incidence telescopes, exact and approximated first order equations are derived in this paper for the components of the ray intercepts at the image plane. These equations are then used to calculate the sensitivities of Wolter type I and II telescopes for the rigid body motions and surface deformations. The rms spot diameters calculated from this theory and OSAC ray tracing code agree very well. This theory also provides a tool to predict how rigid body motions and surface errors of the mirrors compensate each other.

A quantum perturbative pair distribution for determining interatomic potentials from extended x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Piazza, F.

2002-11-01

In this paper we develop a technique for determining interatomic potentials in materials in the quantum regime from single-shell extended x-ray absorption spectroscopy (EXAFS) spectra. We introduce a pair distribution function, based on ordinary quantum time-independent perturbation theory. In the proposed scheme, the model potential parameters enter the distribution through a fourth-order Taylor expansion of the potential, and are directly refined in the fit of the model signal to the experimental spectrum. We discuss in general the validity of our theoretical framework, namely the quantum regime and perturbative treatment, and work out a simple tool for monitoring the sensitivity of our theory in determining lattice anharmonicities based on the statistical F-test. As an example, we apply our formalism to an EXAFS spectrum at the Ag K edge of AgI at T = 77 K. We determine the Ag-I potential parameters and find good agreement with previous studies.

Deterministic time-reversible thermostats: chaos, ergodicity, and the zeroth law of thermodynamics

NASA Astrophysics Data System (ADS)

Patra, Puneet Kumar; Sprott, Julien Clinton; Hoover, William Graham; Griswold Hoover, Carol

2015-09-01

The relative stability and ergodicity of deterministic time-reversible thermostats, both singly and in coupled pairs, are assessed through their Lyapunov spectra. Five types of thermostat are coupled to one another through a single Hooke's-law harmonic spring. The resulting dynamics shows that three specific thermostat types, Hoover-Holian, Ju-Bulgac, and Martyna-Klein-Tuckerman, have very similar Lyapunov spectra in their equilibrium four-dimensional phase spaces and when coupled in equilibrium or nonequilibrium pairs. All three of these oscillator-based thermostats are shown to be ergodic, with smooth analytic Gaussian distributions in their extended phase spaces (coordinate, momentum, and two control variables). Evidently these three ergodic and time-reversible thermostat types are particularly useful as statistical-mechanical thermometers and thermostats. Each of them generates Gibbs' universal canonical distribution internally as well as for systems to which they are coupled. Thus they obey the zeroth law of thermodynamics, as a good heat bath should. They also provide dissipative heat flow with relatively small nonlinearity when two or more such temperature baths interact and provide useful deterministic replacements for the stochastic Langevin equation.

Surface wave tomography of North America and the Caribbean using global and regional broad-band networks: Phase velocity maps and limitations of ray theory

USGS Publications Warehouse

Godey, S.; Snieder, R.; Villasenor, A.; Benz, H.M.

2003-01-01

We present phase velocity maps of fundamental mode Rayleigh waves across the North American and Caribbean plates. Our data set consists of 1846 waveforms from 172 events recorded at 91 broad-band stations operating in North America. We compute phase velocity maps in four narrow period bands between 50 and 150 s using a non-linear waveform inversion method that solves for phase velocity perturbations relative to a reference Earth model (PREM). Our results show a strong velocity contrast between high velocities beneath the stable North American craton, and lower velocities in the tectonically active western margin, in agreement with other regional and global surface wave tomography studies. We perform detailed comparisons with global model results, which display good agreement between phase velocity maps in the location and amplitude of the anomalies. However, forward modelling shows that regional maps are more accurate for predicting waveforms. In addition, at long periods, the amplitude of the velocity anomalies imaged in our regional phase velocity maps is three time larger than in global phase velocity models. This amplitude factor is necessary to explain the data accurately, showing that regional models provide a better image of velocity structures. Synthetic tests show that the raypath coverage used in this study enables one to resolve velocity features of the order of 800-1000 km. However, only larger length-scale features are observed in the phase velocity maps. The limitation in resolution of our maps can be attributed to the wave propagation theory used in the inversion. Ray theory does not account for off-great-circle ray propagation effects, such as ray bending or scattering. For wavelengths less than 1000 km, scattering effects are significant and may need to be considered.

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

Thampy, V.; Chen, X. M.; Cao, Y.

Charge-density-wave (CDW) correlations feature prominently in the phase diagram of the cuprates, motivating competing theories of whether fluctuating CDW correlations aid superconductivity or whether static CDW order coexists with superconductivity in inhomogeneous or spatially modulated states. Here we report Cu L-edge resonant x-ray photon correlation spectroscopy measurements of CDW correlations in superconducting La 2–xBa xCuO 4, x = 0.11. Static CDW order is shown to exist in the superconducting state at low temperatures and to persist up to at least 85% of the CDW transition temperature. As a result, we discuss the implications of our observations for how nominally competingmore » order parameters can coexist in the cuprates.« less

Two-Photon Absorption of Soft X-Ray Free Electron Laser Radiation by Graphite Near the Carbon K-Absorption Edge

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

Christensen, Steven T; Lam, Royce K.; Raj, Sumana L.

We have examined the transmission of soft X-ray pulses from the FERMI free electron laser through carbon films of varying thickness, quantifying nonlinear effects of pulses above and below the carbon K-edge. At typical of soft X-ray free electron laser intensities, pulses exhibit linear absorption at photon energies above and below the K-edge, ~308 and ~260 eV, respectively; whereas two-photon absorption becomes significant slightly below the K-edge, ~284.2 eV. The measured two-photon absorption cross section at 284.18 eV (~6 x 10-48 cm4 s) is 7 orders of magnitude above what is expected from a simple theory based on hydrogen-like atomsmore » - a result of resonance effects.« less

Binary Inspiral in Quadratic Gravity

NASA Astrophysics Data System (ADS)

Yagi, Kent

2015-01-01

Quadratic gravity is a general class of quantum-gravity-inspired theories, where the Einstein-Hilbert action is extended through the addition of all terms quadratic in the curvature tensor coupled to a scalar field. In this article, we focus on the scalar Gauss- Bonnet (sGB) theory and consider the black hole binary inspiral in this theory. By applying the post-Newtonian (PN) formalism, we found that there is a scalar dipole radiation which leads to -1PN correction in the energy flux relative to gravitational radiation in general relativity. From the orbital decay rate of a low-mass X-ray binary A0600-20, we obtain the bound that is six orders of magnitude stronger than the current solar system bound. Furthermore, we show that the excess in the orbital decay rate of XTE J1118+480 can be explained by the scalar radiation in sGB theory.

Instability of elliptic liquid jets: Temporal linear stability theory and experimental analysis

NASA Astrophysics Data System (ADS)

Amini, Ghobad; Lv, Yu; Dolatabadi, Ali; Ihme, Matthias

2014-11-01

The instability dynamics of inviscid liquid jets issuing from elliptical orifices is studied, and effects of the surrounding gas and the liquid surface tension on the stability behavior are investigated. A dispersion relation for the zeroth azimuthal (axisymmetric) instability mode is derived. Consistency of the analysis is confirmed by demonstrating that these equations reduce to the well-known dispersion equations for the limiting cases of round and planar jets. It is shown that the effect of the ellipticity is to increase the growth rate over a large range of wavenumbers in comparison to those of a circular jet. For higher Weber numbers, at which capillary forces have a stabilizing effect, the growth rate decreases with increasing ellipticity. Similar to circular and planar jets, increasing the density ratio between gas and liquid increases the growth of disturbances significantly. These theoretical investigations are complemented by experiments to validate the local linear stability results. Comparisons of predicted growth rates with measurements over a range of jet ellipticities confirm that the theoretical model provides a quantitatively accurate description of the instability dynamics in the Rayleigh and first wind-induced regimes.

Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study.

PubMed

Elkechai, Aziz; Kias, Farida; Talbi, Fazia; Boucekkine, Abdou

2014-06-01

Calculations of ionization energies (IE) and electron affinities (EA) of a series of biscyclopentadienyl imido-halide uranium(V) complexes Cp*2U(=N-2,6-(i)Pr2-C6H3)(X) with X =  F, Cl, Br, and I, related to the U(IV)/U(V) and U(V)/U(VI) redox systems, were carried out, for the first time, using density functional theory (DFT) in the framework of the relativistic zeroth order regular approximation (ZORA) coupled with the conductor-like screening model (COSMO) solvation approach. A very good linear correlation (R(2) =  0.993) was obtained, between calculated ionization energies at the ZORA/BP86/TZP level, and the experimental half-wave oxidation potentials E1/2. A similar linear correlation between the computed electron affinities and the electrochemical reduction U(IV)/U(III) potentials (R(2) =  0.996) is obtained. The importance of solvent effects and of spin-orbit coupling is definitively confirmed. The molecular orbital analysis underlines the crucial role played by the 5f orbitals of the central metal whereas the Nalewajski-Mrozek (N-M) bond indices explain well the bond distances variations following the redox processes. The IE variation of the complexes, i.e., IE(F) < IE(Cl) < IE(Br) < IE(I) is also well rationalized considering the frontier MO diagrams of these species. Finally, this work confirms the relevance of the Hirshfeld charges analysis which bring to light an excellent linear correlation (R(2) =  0.999) between the variations of the uranium charges and E1/2 in the reduction process of the U(V) species.

Extinction cross section measurements for a single optically trapped particle

NASA Astrophysics Data System (ADS)

Cotterell, Michael I.; Preston, Thomas C.; Mason, Bernard J.; Orr-Ewing, Andrew J.; Reid, Jonathan P.

2015-08-01

Bessel beam (BB) optical traps have become widely used to confine single and multiple aerosol particles across a broad range of sizes, from a few microns to < 200 nm in radius. The radiation pressure force exerted by the core of a single, zeroth-order BB incident on a particle can be balanced by a counter-propagating gas flow, allowing a single particle to be trapped indefinitely. The pseudo non-diffracting nature of BBs enables particles to be confined over macroscopic distances along the BB core propagation length; the position of the particle along this length can be finely controlled by variation of the BB laser power. This latter property is exploited to optimize the particle position at the center of the TEM00 mode of a high finesse optical cavity, allowing cavity ring-down spectroscopy (CRDS) to be performed on single aerosol particles and their optical extinction cross section, σext, measured. Further, the variation in the light from the illuminating BB elastically scattered by the particle is recorded as a function of scattering angle. Such intensity distributions are fitted to Lorenz-Mie theory to determine the particle radius. The trends in σext with particle radius are modelled using cavity standing wave Mie simulations and a particle's varying refractive index with changing relative humidity is determined. We demonstrate σext measurements on individual sub-micrometer aerosol particles and determine the lowest limit in particle size that can be probed by this technique. The BB-CRDS method will play a key role in reducing the uncertainty associated with atmospheric aerosol radiative forcing, which remains among the largest uncertainties in climate modelling.

Transformation of body force localized near the surface of a half-space into equivalent surface stresses.

PubMed

Rouge, Clémence; Lhémery, Alain; Ségur, Damien

2013-10-01

An electromagnetic acoustic transducer (EMAT) or a laser used to generate elastic waves in a component is often described as a source of body force confined in a layer close to the surface. On the other hand, models for elastic wave radiation more efficiently handle sources described as distributions of surface stresses. Equivalent surface stresses can be obtained by integrating the body force with respect to depth. They are assumed to generate the same field as the one that would be generated by the body force. Such an integration scheme can be applied to Lorentz force for conventional EMAT configuration. When applied to magnetostrictive force generated by an EMAT in a ferromagnetic material, the same scheme fails, predicting a null stress. Transforming body force into equivalent surface stresses therefore, requires taking into account higher order terms of the force moments, the zeroth order being the simple force integration over the depth. In this paper, such a transformation is derived up to the second order, assuming that body forces are localized at depths shorter than the ultrasonic wavelength. Two formulations are obtained, each having some advantages depending on the application sought. They apply regardless of the nature of the force considered.

The second-order differential phase contrast and its retrieval for imaging with x-ray Talbot interferometry.

PubMed

Yang, Yi; Tang, Xiangyang

2012-12-01

The x-ray differential phase contrast imaging implemented with the Talbot interferometry has recently been reported to be capable of providing tomographic images corresponding to attenuation-contrast, phase-contrast, and dark-field contrast, simultaneously, from a single set of projection data. The authors believe that, along with small-angle x-ray scattering, the second-order phase derivative Φ(") (s)(x) plays a role in the generation of dark-field contrast. In this paper, the authors derive the analytic formulae to characterize the contribution made by the second-order phase derivative to the dark-field contrast (namely, second-order differential phase contrast) and validate them via computer simulation study. By proposing a practical retrieval method, the authors investigate the potential of second-order differential phase contrast imaging for extensive applications. The theoretical derivation starts at assuming that the refractive index decrement of an object can be decomposed into δ = δ(s) + δ(f), where δ(f) corresponds to the object's fine structures and manifests itself in the dark-field contrast via small-angle scattering. Based on the paraxial Fresnel-Kirchhoff theory, the analytic formulae to characterize the contribution made by δ(s), which corresponds to the object's smooth structures, to the dark-field contrast are derived. Through computer simulation with specially designed numerical phantoms, an x-ray differential phase contrast imaging system implemented with the Talbot interferometry is utilized to evaluate and validate the derived formulae. The same imaging system is also utilized to evaluate and verify the capability of the proposed method to retrieve the second-order differential phase contrast for imaging, as well as its robustness over the dimension of detector cell and the number of steps in grating shifting. Both analytic formulae and computer simulations show that, in addition to small-angle scattering, the contrast generated by the second-order derivative is magnified substantially by the ratio of detector cell dimension over grating period, which plays a significant role in dark-field imaging implemented with the Talbot interferometry. The analytic formulae derived in this work to characterize the second-order differential phase contrast in the dark-field imaging implemented with the Talbot interferometry are of significance, which may initiate more activities in the research and development of x-ray differential phase contrast imaging for extensive preclinical and eventually clinical applications.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

PubMed

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

The internal caustic structure of illuminated liquid droplets

NASA Technical Reports Server (NTRS)

Lock, James A.; Hovenac, Edward A.

1991-01-01

The internal electric field of an illuminated liquid droplet is studied in detail using both wave theory and ray theory. The internal field obtains its maximum values on the caustics within the droplet. Ray theory is used to determine the equations of these caustics and the density of rays on them. The Debye series expansion of the interior field Mie amplitudes is used to calculate the wave theory version of these caustics. The physical interpretation of the sources of stimulated Raman scattering and fluorescence emission within a liquid droplet is then given.

Radiation from a D-dimensional collision of shock waves: Two-dimensional reduction and Carter-Penrose diagram

NASA Astrophysics Data System (ADS)

Coelho, Flávio S.; Sampaio, Marco O. P.

2016-05-01

We analyze the causal structure of the two-dimensional (2D) reduced background used in the perturbative treatment of a head-on collision of two D-dimensional Aichelburg-Sexl gravitational shock waves. After defining all causal boundaries, namely the future light-cone of the collision and the past light-cone of a future observer, we obtain characteristic coordinates using two independent methods. The first is a geometrical construction of the null rays which define the various light cones, using a parametric representation. The second is a transformation of the 2D reduced wave operator for the problem into a hyperbolic form. The characteristic coordinates are then compactified allowing us to represent all causal light rays in a conformal Carter-Penrose diagram. Our construction holds to all orders in perturbation theory. In particular, we can easily identify the singularities of the source functions and of the Green’s functions appearing in the perturbative expansion, at each order, which is crucial for a successful numerical evaluation of any higher order corrections using this method.

ASTRONOMY: Neighborhood Gamma Ray Burst Boosts Theory.

PubMed

Schilling, G

2000-07-07

Titanic explosions that emit powerful flashes of energetic gamma rays are one of astronomy's hottest mysteries. Now an analysis of the nearest gamma ray burst yet detected has added weight to the popular theory that they are expelled during the death throes of supermassive stars.

Galactic gamma-ray observations and galactic structure

NASA Technical Reports Server (NTRS)

Stecker, F. W.

1975-01-01

Recent observations of gamma-rays originating in the galactic disk together with radio observations, support an emerging picture of the overall structure of our galaxy with higher interstellar gas densities and star formation rates in a region which corresponds to that of the inner arms. The emerging picture is one where molecular clouds make up the dominant constituent of the interstellar gas in the inner galaxy and play a key role in accounting for the gamma-rays and phenomena associated with the production of young stars and other population 1 objects. In this picture, cosmic rays are associated with supernovae and are primarily of galactic origin. These newly observed phenomena can be understood as consequences of the density wave theories of spiral structure. Based on these new developments, the suggestion is made that a new galactic population class, Population O, be added to the standard Populations 1 and 2 in order to recognize important differences in dynamics and distribution between diffuse galactic H1 and interstellar molecular clouds.

Valence electronic structure of Ni in Ni Si alloys from relative K X-ray intensity studies

NASA Astrophysics Data System (ADS)

Kalayci, Y.; Aydinuraz, A.; Tugluoglu, B.; Mutlu, R. H.

2007-02-01

The Kβ-to-Kα X-ray intensity ratio of Ni in Ni 3Si, Ni 2Si and NiSi has been determined by energy dispersive X-ray fluorescence technique. It is found that the intensity ratio of Ni decreases from pure Ni to Ni 2Si and then increases from Ni 2Si to NiSi, in good agreement with the electronic structure calculations cited in the literature. We have also performed band structure calculations for pure Ni in various atomic configurations by means of linear muffin-tin orbital method and used this data with the normalized theoretical intensity ratios cited in the literature to estimate the 3d-occupation numbers of Ni in Ni-Si alloys. It is emphasized that investigation of alloying effect in terms of X-ray intensity ratios should be carried out for the stoichiometric alloys in order to make reliable and quantitative comparisons between theory and experiment in transition metal alloys.

Allometric Scaling and Resource Limitations Model of Total Aboveground Biomass in Forest Stands: Site-scale Test of Model

NASA Astrophysics Data System (ADS)

CHOI, S.; Shi, Y.; Ni, X.; Simard, M.; Myneni, R. B.

2013-12-01

Sparseness in in-situ observations has precluded the spatially explicit and accurate mapping of forest biomass. The need for large-scale maps has raised various approaches implementing conjugations between forest biomass and geospatial predictors such as climate, forest type, soil property, and topography. Despite the improved modeling techniques (e.g., machine learning and spatial statistics), a common limitation is that biophysical mechanisms governing tree growth are neglected in these black-box type models. The absence of a priori knowledge may lead to false interpretation of modeled results or unexplainable shifts in outputs due to the inconsistent training samples or study sites. Here, we present a gray-box approach combining known biophysical processes and geospatial predictors through parametric optimizations (inversion of reference measures). Total aboveground biomass in forest stands is estimated by incorporating the Forest Inventory and Analysis (FIA) and Parameter-elevation Regressions on Independent Slopes Model (PRISM). Two main premises of this research are: (a) The Allometric Scaling and Resource Limitations (ASRL) theory can provide a relationship between tree geometry and local resource availability constrained by environmental conditions; and (b) The zeroth order theory (size-frequency distribution) can expand individual tree allometry into total aboveground biomass at the forest stand level. In addition to the FIA estimates, two reference maps from the National Biomass and Carbon Dataset (NBCD) and U.S. Forest Service (USFS) were produced to evaluate the model. This research focuses on a site-scale test of the biomass model to explore the robustness of predictors, and to potentially improve models using additional geospatial predictors such as climatic variables, vegetation indices, soil properties, and lidar-/radar-derived altimetry products (or existing forest canopy height maps). As results, the optimized ASRL estimates satisfactorily resemble the FIA aboveground biomass in terms of data distribution, overall agreement, and spatial similarity across scales. Uncertainties are quantified (ranged from 0.2 to 0.4) by taking into account the spatial mismatch (FIA plot vs. PRISM grid), heterogeneity (species composition), and an example bias scenario (= 0.2) in the root system extents.

DFT benchmark study for the oxidative addition of CH 4 to Pd. Performance of various density functionals

NASA Astrophysics Data System (ADS)

de Jong, G. Theodoor; Geerke, Daan P.; Diefenbach, Axel; Matthias Bickelhaupt, F.

2005-06-01

We have evaluated the performance of 24 popular density functionals for describing the potential energy surface (PES) of the archetypal oxidative addition reaction of the methane C-H bond to the palladium atom by comparing the results with our recent ab initio [CCSD(T)] benchmark study of this reaction. The density functionals examined cover the local density approximation (LDA), the generalized gradient approximation (GGA), meta-GGAs as well as hybrid density functional theory. Relativistic effects are accounted for through the zeroth-order regular approximation (ZORA). The basis-set dependence of the density-functional-theory (DFT) results is assessed for the Becke-Lee-Yang-Parr (BLYP) functional using a hierarchical series of Slater-type orbital (STO) basis sets ranging from unpolarized double-ζ (DZ) to quadruply polarized quadruple-ζ quality (QZ4P). Stationary points on the reaction surface have been optimized using various GGA functionals, all of which yield geometries that differ only marginally. Counterpoise-corrected relative energies of stationary points are converged to within a few tenths of a kcal/mol if one uses the doubly polarized triple-ζ (TZ2P) basis set and the basis-set superposition error (BSSE) drops to 0.0 kcal/mol for our largest basis set (QZ4P). Best overall agreement with the ab initio benchmark PES is achieved by functionals of the GGA, meta-GGA, and hybrid-DFT type, with mean absolute errors of 1.3-1.4 kcal/mol and errors in activation energies ranging from +0.8 to -1.4 kcal/mol. Interestingly, the well-known BLYP functional compares very reasonably with an only slightly larger mean absolute error of 2.5 kcal/mol and an underestimation by -1.9 kcal/mol of the overall barrier (i.e., the difference in energy between the TS and the separate reactants). For comparison, with B3LYP we arrive at a mean absolute error of 3.8 kcal/mol and an overestimation of the overall barrier by 4.5 kcal/mol.

Sonar Performance Estimation Model with Seismo-Acoustic Effects on Underwater Sound Propagation

DTIC Science & Technology

1989-06-27

properties of 12 the bottom sediments. The ray theory is highly satisfactory to predict and explain some electromagnetic phenomena, and it is very useful in...erroneous transmission loss computations where acoustic interference occurs. However, his transmission loss calculations are made using ray theory which is...developed which treat some of these properties. Each model has its virtues and limitations. For high- frequency sound propagation the ray theory can

Static charge-density-wave order in the superconducting state of La 2 - x Ba x CuO 4

DOE PAGES

Thampy, V.; Chen, X. M.; Cao, Y.; ...

2017-06-15

Charge-density-wave (CDW) correlations feature prominently in the phase diagram of the cuprates, motivating competing theories of whether fluctuating CDW correlations aid superconductivity or whether static CDW order coexists with superconductivity in inhomogeneous or spatially modulated states. Here we report Cu L-edge resonant x-ray photon correlation spectroscopy measurements of CDW correlations in superconducting La 2–xBa xCuO 4, x = 0.11. Static CDW order is shown to exist in the superconducting state at low temperatures and to persist up to at least 85% of the CDW transition temperature. As a result, we discuss the implications of our observations for how nominally competingmore » order parameters can coexist in the cuprates.« less

Phase sensitive diffraction sensor for high sensitivity refractive index measurement

NASA Astrophysics Data System (ADS)

Kumawat, Nityanand; Varma, Manoj; Kumar, Sunil

2018-02-01

In this study a diffraction based sensor has been developed for bio molecular sensing applications and performing assays in real time. A diffraction grating fabricated on a glass substrate produced diffraction patterns both in transmission and reflection when illuminated by a laser diode. We used zeroth order I(0,0) as reference and first order I(0,1) as signal channel and conducted ratiometric measurements that reduced noise by more than 50 times. The ratiometric approach resulted in a very simple instrumentation with very high sensitivity. In the past, we have shown refractive index measurements both for bulk and surface adsorption using the diffractive self-referencing approach. In the current work we extend the same concept to higher diffraction orders. We have considered order I(0,1) and I(1,1) and performed ratiometric measurements I(0,1)/I(1,1) to eliminate the common mode fluctuations. Since orders I(0,1) and I(1,1) behaved opposite to each other, the resulting ratio signal amplitude increased more than twice compared to our previous results. As a proof of concept we used different salt concentrations in DI water. Increased signal amplitude and improved fluid injection system resulted in more than 4 times improvement in detection limit, giving limit of detection 1.3×10-7 refractive index unit (RIU) compared to our previous results. The improved refractive index sensitivity will help significantly for high sensitivity label free bio sensing application in a very cost-effective and simple experimental set-up.

Order-parameter model for unstable multilane traffic flow

NASA Astrophysics Data System (ADS)

Lubashevsky, Ihor A.; Mahnke, Reinhard

2000-11-01

We discuss a phenomenological approach to the description of unstable vehicle motion on multilane highways that explains in a simple way the observed sequence of the ``free flow <--> synchronized mode <--> jam'' phase transitions as well as the hysteresis in these transitions. We introduce a variable called an order parameter that accounts for possible correlations in the vehicle motion at different lanes. So, it is principally due to the ``many-body'' effects in the car interaction in contrast to such variables as the mean car density and velocity being actually the zeroth and first moments of the ``one-particle'' distribution function. Therefore, we regard the order parameter as an additional independent state variable of traffic flow. We assume that these correlations are due to a small group of ``fast'' drivers and by taking into account the general properties of the driver behavior we formulate a governing equation for the order parameter. In this context we analyze the instability of homogeneous traffic flow that manifested itself in the above-mentioned phase transitions and gave rise to the hysteresis in both of them. Besides, the jam is characterized by the vehicle flows at different lanes which are independent of one another. We specify a certain simplified model in order to study the general features of the car cluster self-formation under the ``free flow <--> synchronized motion'' phase transition. In particular, we show that the main local parameters of the developed cluster are determined by the state characteristics of vehicle motion only.

Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene

NASA Astrophysics Data System (ADS)

Wessely, O.; Katsnelson, M. I.; Nilsson, A.; Nikitin, A.; Ogasawara, H.; Odelius, M.; Sanyal, B.; Eriksson, O.

2007-10-01

We have calculated the electronic structure and the x-ray absorption (XA) spectrum of a hydrogenated single graphite plane, in order to simulate recent experimental results on hydrogenated single wall carbon nanotubes (SWCNT) as well as hydrogenated graphene. We find that the presence of H induces a substantial component of sp3 bonding and as a result the π and π* components to the electronic structure vanish. We have calculated a theoretical x-ray absorption spectrum using a multiband version of the Mahan-Nozières-De Dominicis theory. By making a fitting of the XA signal of C atoms that have H attached to them and C atoms without H in the vicinity we obtain a good representation of the experimental data and we can draw the conclusion that in the experiments [A. Nikitin , Phys. Rev. Lett. 95, 225507 (2005)] some 35-50 % H have been absorbed in the SWCNT.

Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport, and density functional theory

NASA Astrophysics Data System (ADS)

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Qi, Yanpeng; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-02-01

We report high-pressure Raman, synchrotron x-ray diffraction, and electrical transport studies on Weyl semimetals NbP and TaP along with first-principles density functional theoretical (DFT) analysis. The frequencies of first-order Raman modes of NbP harden with increasing pressure and exhibit a slope change at Pc˜9 GPa. The pressure-dependent resistivity exhibits a minimum at Pc. The temperature coefficient of resistivity below Pc is positive as expected for semimetals but changes significantly in the high-pressure phase. Using DFT calculations, we show that these anomalies are associated with a pressure-induced Lifshitz transition, which involves the appearance of electron and hole pockets in its electronic structure. In contrast, the results of Raman and synchrotron x-ray diffraction experiments on TaP and DFT calculations show that TaP is quite robust under pressure and does not undergo any phase transition.

Elastic Heterogeneity in Metallic Glasses

NASA Astrophysics Data System (ADS)

Dmowski, W.; Iwashita, T.; Chuang, C.-P.; Almer, J.; Egami, T.

2010-11-01

When a stress is applied on a metallic glass it deforms following Hook’s law. Therefore it may appear obvious that a metallic glass deforms elastically. Using x-ray diffraction and anisotropic pair-density function analysis we show that only about (3)/(4) in volume fraction of metallic glasses deforms elastically, whereas the rest of the volume is anelastic and in the experimental time scale deform without resistance. We suggest that this anelastic portion represents residual liquidity in the glassy state. Many theories, such as the free-volume theory, assume the density of defects in the glassy state to be of the order of 1%, but this result shows that it is as much as a quarter.

Towards understanding the kinetic behaviour and limitations in photo-induced copper(i) catalyzed azide-alkyne cycloaddition (CuAAC) reactions.

PubMed

El-Zaatari, Bassil M; Shete, Abhishek U; Adzima, Brian J; Kloxin, Christopher J

2016-09-14

The kinetic behaviour of the photo-induced copper(i) catalyzed azide-alkyne cycloaddition (CuAAC) reaction was studied in detail using real-time Fourier transform infrared (FTIR) spectroscopy on both a solvent-based monofunctional and a neat polymer network forming system. The results in the solvent-based system showed near first-order kinetics on copper and photoinitiator concentrations up to a threshold value in which the kinetics switch to zeroth-order. This kinetic shift shows that the photo-CuAAC reaction is not susceptible from side reactions such as copper disproportionation, copper(i) reduction, and radical termination at the early stages of the reaction. The overall reaction rate and conversion is highly dependent on the initial concentrations of photoinitiator and copper(ii) as well as their relative ratios. The conversion was decreased when an excess of photoinitiator was utilized compared to its threshold value. Interestingly, the reaction showed an induction period at relatively low intensities. The induction period is decreased by increasing light intensity and photoinitiator concentration. The reaction trends and limitations were further observed in a solventless polymer network forming system, exhibiting a similar copper and photoinitiator threshold behaviour.

Towards understanding the kinetic behaviour and limitations in photo-induced copper(I) catalyzed azide-alkyne cycloaddition (CuAAC) reactions

PubMed Central

El-Zaatari, Bassil M.; Shete, Abhishek U.; Adzima, Brian J.; Kloxin, Christopher J.

2016-01-01

The kinetic behaviour of the photo-induced copper(I) catalyzed azide—alkyne cycloaddition (CuAAC) reaction was studied in detail using real-time Fourier Transform Infrared Spectroscopy (FTIR) on both a solvent-based monofunctional and a neat polymer network forming system. The results in the solvent-based system showed near first-order kinetics on copper and photoinitiator concentrations up to a threshold value in which the kinetics switch to zeroth-order. This kinetic shift shows that the photo-CuAAC reaction is not suseptible from side reactions such as copper disproportionation, copper(I) reduction, and radical termination at the early stages of the reaction. The overall reaction rate and conversion is highly dependent on the initial concentrations of photoinitiator and copper(II), as well as their relative ratios. The conversion was decreased when an excess of photoinitiator was utilized compared to its threshold value. Interestingly, the reaction showed an induction period at relatively low intensities. The induction period is decreased by increasing light intensity, and photoinitiator concentration. The reaction trends and limitations were further observed in a solventless polymer network forming system, exhibiting a similar copper and photoinitiator threshold behaviour. PMID:27711587

Tilting Styx and Nix but not Uranus with a Spin-Precession-Mean-motion resonance

NASA Astrophysics Data System (ADS)

Quillen, Alice C.; Chen, Yuan-Yuan; Noyelles, Benoît; Loane, Santiago

2018-02-01

A Hamiltonian model is constructed for the spin axis of a planet perturbed by a nearby planet with both planets in orbit about a star. We expand the planet-planet gravitational potential perturbation to first order in orbital inclinations and eccentricities, finding terms describing spin resonances involving the spin precession rate and the two planetary mean motions. Convergent planetary migration allows the spinning planet to be captured into spin resonance. With initial obliquity near zero, the spin resonance can lift the planet's obliquity to near 90° or 180° depending upon whether the spin resonance is first or zeroth order in inclination. Past capture of Uranus into such a spin resonance could give an alternative non-collisional scenario accounting for Uranus's high obliquity. However, we find that the time spent in spin resonance must be so long that this scenario cannot be responsible for Uranus's high obliquity. Our model can be used to study spin resonance in satellite systems. Our Hamiltonian model explains how Styx and Nix can be tilted to high obliquity via outward migration of Charon, a phenomenon previously seen in numerical simulations.

Extended depth of focus intraocular lens: Chromatic performance

PubMed Central

Millán, Maria S.; Vega, Fidel

2017-01-01

We describe a first-and-second-diffractive-order intraocular lens ((1st,2nd)DIOL) within the class of hybrid refractive-diffractive designs for intraocular lenses (IOLs) and analyse its properties of focus extension and compensation of longitudinal chromatic aberration (LCA), particularly for lenses with low addition. Power, energy efficiency and their wavelength dependence are extended from monofocal IOL and conventional bifocal zeroth-and-first-diffractive-order IOL ((0th,1st)DIOL) to (1st,2nd)DIOL of low addition. Compensation of LCA is experimentally assessed in optical bench through the through-focus energy efficiency of three Tecnis IOLs with red, green and blue illuminations: ZA9003 (monofocal), ZKB00 (bifocal (0th,1st)DIOL with + 2.75 D add) and Symfony ZXR00. We prove Tecnis Symfony ZXR00 IOL can be considered an example of (1st,2nd)DIOL design of low addition, with LCA compensation in both the distance and intermediate foci, whereas the bifocal (0th,1st)DIOL does not compensate in the distance focus. However, the energy efficiency of (1st,2nd)DIOL for wavelengths other than the design wavelength is markedly more asymmetric. PMID:28966865

Wavelength-Agile External-Cavity Diode Laser for DWDM

NASA Technical Reports Server (NTRS)

Pilgrim, Jeffrey S.; Bomse, David S.

2006-01-01

A prototype external-cavity diode laser (ECDL) has been developed for communication systems utilizing dense wavelength- division multiplexing (DWDM). This ECDL is an updated version of the ECDL reported in Wavelength-Agile External- Cavity Diode Laser (LEW-17090), NASA Tech Briefs, Vol. 25, No. 11 (November 2001), page 14a. To recapitulate: The wavelength-agile ECDL combines the stability of an external-cavity laser with the wavelength agility of a diode laser. Wavelength is modulated by modulating the injection current of the diode-laser gain element. The external cavity is a Littman-Metcalf resonator, in which the zeroth-order output from a diffraction grating is used as the laser output and the first-order-diffracted light is retro-reflected by a cavity feedback mirror, which establishes one end of the resonator. The other end of the resonator is the output surface of a Fabry-Perot resonator that constitutes the diode-laser gain element. Wavelength is selected by choosing the angle of the diffracted return beam, as determined by position of the feedback mirror. The present wavelength-agile ECDL is distinguished by design details that enable coverage of all 60 channels, separated by 100-GHz frequency intervals, that are specified in DWDM standards.

Gamma-ray burst theory: Back to the drawing board

NASA Technical Reports Server (NTRS)

Harding, Alice K.

1994-01-01

Gamma-ray bursts have always been intriguing sources to study in terms of particle acceleration, but not since their discovery two decades ago has the theory of these objects been in such turmoil. Prior to the launch of Compton Gamma-Ray Observatory and observations by Burst and Transient Source Experiment (BATSE), there was strong evidence pointing to magnetized Galactic neutron stars as the sources of gamma-ray bursts. However, since BATSE the observational picture has changed dramatically, requiring much more distant and possibly cosmological sources. I review the history of gamma-ray burst theory from the era of growing consensus for nearby neutron stars to the recent explosion of halo and cosmological models and the impact of the present confusion on the particle acceleration problem.

Structural, optical and vibrational properties of Cr2O3 with ferromagnetic and antiferromagnetic order: A combined experimental and density functional theory study

NASA Astrophysics Data System (ADS)

Larbi, T.; Ouni, B.; Gantassi, A.; Doll, K.; Amlouk, M.; Manoubi, T.

2017-12-01

Chromium oxide (Cr2O3) thin films have been synthesized on glass substrates by the spray pyrolysis technique. The structural, morphological and optical properties of the sample have been studied by X-ray diffraction (XRD), Raman spectroscopy, FTIR spectroscopy, scanning probe microscopy and UV-vis spectroscopy respectively. X-ray diffraction results reveal that as deposited film is polycrystalline with a rhombohedral corundum structure and a preferential orientation of the crystallites along the (1 0 4) direction. IR and Raman spectra were recorded in the 100-900 cm-1 range and the observed modes were analysed and assigned to different normal modes of vibration. The direct optical band gap energy value calculated from the transmittance spectra of as-deposited thin film is about 3.38 eV. We employ first principles calculations based on density functional theory (DFT) with the B3LYP hybrid functional and a coupled perturbed Hartree-Fock/Kohn-Sham approach (CPHF/KS). We study the electronic structure, optimum geometry, and IR and Raman spectra of ferromagnetically and antiferromagnetically ordered Cr2O3. The computed results are consistent with the experimental measurements, and provide complete vibrational assignment, for the characterization of Cr2O3 thin film materials which can be used in photocatalysis and gas sensors.

Near-surface density profiling of Fe ion irradiated Si (100) using extremely asymmetric x-ray diffraction by variation of the wavelength

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

Khanbabaee, B., E-mail: khanbabaee@physik.uni-siegen.de; Pietsch, U.; Facsko, S.

2014-10-20

In this work, we report on correlations between surface density variations and ion parameters during ion beam-induced surface patterning process. The near-surface density variations of irradiated Si(100) surfaces were investigated after off-normal irradiation with 5 keV Fe ions at different fluences. In order to reduce the x-ray probing depth to a thickness below 5 nm, the extremely asymmetrical x-ray diffraction by variation of wavelength was applied, exploiting x-ray refraction at the air-sample interface. Depth profiling was achieved by measuring x-ray rocking curves as function of varying wavelengths providing incidence angles down to 0°. The density variation was extracted from the deviationsmore » from kinematical Bragg angle at grazing incidence angles due to refraction of the x-ray beam at the air-sample interface. The simulations based on the dynamical theory of x-ray diffraction revealed that while a net near-surface density decreases with increasing ion fluence which is accompanied by surface patterning, there is a certain threshold of ion fluence to surface density modulation. Our finding suggests that the surface density variation can be relevant with the mechanism of pattern formation.« less

Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum.

PubMed

Chantler, C T; Bourke, J D

2014-04-09

X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property-the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model.

Nonlinear X-Ray and Auger Spectroscopy at X-Ray Free-Electron Laser Sources

NASA Astrophysics Data System (ADS)

Rohringer, Nina

2015-05-01

X-ray free-electron lasers (XFELs) open the pathway to transfer non-linear spectroscopic techniques to the x-ray domain. A promising all x-ray pump probe technique is based on coherent stimulated electronic x-ray Raman scattering, which was recently demonstrated in atomic neon. By tuning the XFEL pulse to core-excited resonances, a few seed photons in the spectral tail of the XFEL pulse drive an avalanche of resonant inelastic x-ray scattering events, resulting in exponential amplification of the scattering signal by of 6-7 orders of magnitude. Analysis of the line profile of the emitted radiation permits to demonstrate the cross over from amplified spontaneous emission to coherent stimulated resonance scattering. In combination with statistical covariance mapping, a high-resolution spectrum of the resonant inelastic scattering process can be obtained, opening the path to coherent stimulated x-ray Raman spectroscopy. An extension of these ideas to molecules and a realistic feasibility study of stimulated electronic x-ray Raman scattering in CO will be presented. Challenges to realizing stimulated electronic x-ray Raman scattering at present-day XFEL sources will be discussed, corroborated by results of a recent experiment at the LCLS XFEL. Due to the small gain cross section in molecular targets, other nonlinear spectroscopic techniques such as nonlinear Auger spectroscopy could become a powerful alternative. Theory predictions of a novel pump probe technique based on resonant nonlinear Auger spectroscopic will be discussed and the method will be compared to stimulated x-ray Raman spectroscopy.

Trace of the Twisted Heisenberg Category

NASA Astrophysics Data System (ADS)

Oğuz, Can Ozan; Reeks, Michael

2017-12-01

We show that the trace decategorification, or zeroth Hochschild homology, of the twisted Heisenberg category defined by Cautis and Sussan is isomorphic to a quotient of {W^-}, a subalgebra of W_{1+∞} defined by Kac, Wang, and Yan. Our result is a twisted analogue of that by Cautis, Lauda, Licata, and Sussan relating W_{1+∞} and the trace decategorification of the Heisenberg category.

Physics through the 1990s: Gravitation, cosmology and cosmic-ray physics

NASA Technical Reports Server (NTRS)

1986-01-01

The volume contains recommendations for space-and ground-based programs in gravitational physics, cosmology, and cosmic-ray physics. The section on gravitation examines current and planned experimental tests of general relativity; the theory behind, and search for, gravitational waves, including sensitive laser-interferometric tests and other observations; and advances in gravitation theory (for example, incorporating quantum effects). The section on cosmology deals with the big-bang model, the standard model from elementary-particle theory, the inflationary model of the Universe. Computational needs are presented for both gravitation and cosmology. Finally, cosmic-ray physics theory (nucleosynthesis, acceleration models, high-energy physics) and experiment (ground and spaceborne detectors) are discussed.

New constraint on scalar Gauss-Bonnet gravity and a possible explanation for the excess of the orbital decay rate in a low-mass x-ray binary

NASA Astrophysics Data System (ADS)

Yagi, Kent

2012-10-01

It was recently shown that a black hole (BH) is the only compact object that can acquire a scalar charge in scalar Gauss-Bonnet (sGB) theory under the small coupling approximation. This leads to the fact that scalar radiation is emitted from a binary containing at least one BH. In this paper, we find the constraints on this theory from BH low-mass x-ray binaries. The main result of this paper is that from the orbital decay rate of A0620-00, we obtained a conservative bound that is six orders of magnitude stronger than the Solar System bound. In addition to this, we look at XTE J1118+480, whose orbital decay rate has been recently measured with an excess compared to the theoretical prediction in general relativity due to the radiation reaction. The cause of this excess is currently unknown. Although it is likely that the cause is of astrophysical origin, here we investigate the possibility of explaining this excess with the additional scalar radiation in sGB theory. We find that there still remains a parameter range where the excess can be explained while also satisfying the constraint obtained from A0620-00. The interesting point is that for most of other alternative theories of gravity, it seems difficult to explain this excess with the additional radiation. This is because it would be difficult to evade the constraints from binary pulsars or they have already been constrained rather strongly from other observations such as solar system experiments. We propose several ways to determine whether the excess is caused by the scalar radiation in sGB gravity including future gravitational wave observations with space-borne interferometers, which can give a constraint three orders of magnitude stronger than that from A0620-00.

The Birth of Elementary-Particle Physics.

ERIC Educational Resources Information Center

Brown, Laurie M.; Hoddeson, Lillian

1982-01-01

Traces the origin and development of particle physics, concentrating on the roles of cosmic rays and theory. Includes charts highlighting significant events in the development of cosmic-ray physics and quantum field theory. (SK)

Thermodynamics, stability and Hawking-Page transition of Kerr black holes from Rényi statistics

NASA Astrophysics Data System (ADS)

Czinner, Viktor G.; Iguchi, Hideo

2017-12-01

Thermodynamics of rotating black holes described by the Rényi formula as equilibrium and zeroth law compatible entropy function is investigated. We show that similarly to the standard Boltzmann approach, isolated Kerr black holes are stable with respect to axisymmetric perturbations in the Rényi model. On the other hand, when the black holes are surrounded by a bath of thermal radiation, slowly rotating black holes can also be in stable equilibrium with the heat bath at a fixed temperature, in contrast to the Boltzmann description. For the question of possible phase transitions in the system, we show that a Hawking-Page transition and a first order small black hole/large black hole transition occur, analogous to the picture of rotating black holes in AdS space. These results confirm the similarity between the Rényi-asymptotically flat and Boltzmann-AdS approaches to black hole thermodynamics in the rotating case as well. We derive the relations between the thermodynamic parameters based on this correspondence.

Elemental compositions of two extrasolar rocky planetesimals

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

Xu, S.; Jura, M.; Klein, B.

2014-03-10

We report Keck/HIRES and Hubble Space Telescope/COS spectroscopic studies of extrasolar rocky planetesimals accreted onto two hydrogen atmosphere white dwarfs, G29-38 and GD 133. In G29-38, eight elements are detected, including C, O, Mg, Si, Ca, Ti, Cr, and Fe while in GD 133, O, Si, Ca, and marginally Mg are seen. These two extrasolar planetesimals show a pattern of refractory enhancement and volatile depletion. For G29-38, the observed composition can be best interpreted as a blend of a chondritic object with some refractory-rich material, a result from post-nebular processing. Water is very depleted in the parent body accreted ontomore » G29-38, based on the derived oxygen abundance. The inferred total mass accretion rate in GD 133 is the lowest of all known dusty white dwarfs, possibly due to non-steady state accretion. We continue to find that a variety of extrasolar planetesimals all resemble to zeroth order the elemental composition of bulk Earth.« less

A path-independent integral for the characterization of solute concentration and flux at biofilm detachments

USGS Publications Warehouse

Moran, B.; Kulkarni, S.S.; Reeves, H.W.

2007-01-01

A path-independent (conservation) integral is developed for the characterization of solute concentration and flux in a biofilm in the vicinity of a detachment or other flux limiting boundary condition. Steady state conditions of solute diffusion are considered and biofilm kinetics are described by an uptake term which can be expressed in terms of a potential (Michaelis-Menten kinetics). An asymptotic solution for solute concentration at the tip of the detachment is obtained and shown to be analogous to that of antiplane crack problems in linear elasticity. It is shown that the amplitude of the asymptotic solution can be calculated by evaluating a path-independent integral. The special case of a semi-infinite detachment in an infinite strip is considered and the amplitude of the asymptotic field is related to the boundary conditions and problem parameters in closed form for zeroth and first order kinetics and numerically for Michaelis-Menten kinetics. ?? Springer Science+Business Media, Inc. 2007.

A combined reconstruction-classification method for diffuse optical tomography.

PubMed

Hiltunen, P; Prince, S J D; Arridge, S

2009-11-07

We present a combined classification and reconstruction algorithm for diffuse optical tomography (DOT). DOT is a nonlinear ill-posed inverse problem. Therefore, some regularization is needed. We present a mixture of Gaussians prior, which regularizes the DOT reconstruction step. During each iteration, the parameters of a mixture model are estimated. These associate each reconstructed pixel with one of several classes based on the current estimate of the optical parameters. This classification is exploited to form a new prior distribution to regularize the reconstruction step and update the optical parameters. The algorithm can be described as an iteration between an optimization scheme with zeroth-order variable mean and variance Tikhonov regularization and an expectation-maximization scheme for estimation of the model parameters. We describe the algorithm in a general Bayesian framework. Results from simulated test cases and phantom measurements show that the algorithm enhances the contrast of the reconstructed images with good spatial accuracy. The probabilistic classifications of each image contain only a few misclassified pixels.

A Search for Hot, Diffuse Gas in Superclusters

NASA Technical Reports Server (NTRS)

Boughn, Stephen P.

1998-01-01

The HEA01 A2 full sky, 2-10 keV X-ray map was searched for diffuse emission correlated with the plane of the local supercluster of galaxies and a positive correlation was found at the 99% confidence level. The most obvious interpretation is that the local supercluster contains a substantial amount of hot (10(exp 8) OK), diffuse gas, i.e. ionized hydrogen, with a density on the order of 2 - 3 x 10(exp -6) ions per cubic centimeter. This density is about an order of magnitude larger than the average baryon density of the universe and is consistent with a supercluster collapse factor of 10. The implied total mass is of the order of 10(exp 16) times the mass of the sun and would constitute a large fraction of the baryonic matter in the local universe. This result supports current thinking that most of the ordinary matter in the universe is in the form of ionized hydrogen; however, the high temperature implied by the X-ray emission is at the top of the range predicted by most theories. The presence of a large amount of hot gas would leave its imprint on the Cosmic Microwave Background (CMB) via the Sunyaev-Zel'dovich (SZ) effect. A marginal decrement (-17 muK) was found in the COBE 4-year 53 GHz CMB map coincident with the plane of the local supercluster. Although the detection is only 1beta, the level is consistent with the SZ effect predicted from the hot gas. If these results are confirmed by future observations they will have important implications for the formation of large-scale structure in the universe. Three other projects related directly to the HEAO 1 map or the X-ray background in general benefited from this NASA grant. They are: (1) "Correlations between the Cosmic X-ray and Microwave Backgrounds: Constraints on a Cosmological Constant"; (2) "Cross-correlation of the X-ray Background with Radio Sources: Constraining the Large-Scale Structure of the X-ray Background"; and (3) "Radio and X-ray Emission Mechanisms in Advection Dominated Accretion Flow".

FLiT: a field line trace code for magnetic confinement devices

NASA Astrophysics Data System (ADS)

Innocente, P.; Lorenzini, R.; Terranova, D.; Zanca, P.

2017-04-01

This paper presents a field line tracing code (FLiT) developed to study particle and energy transport as well as other phenomena related to magnetic topology in reversed-field pinch (RFP) and tokamak experiments. The code computes magnetic field lines in toroidal geometry using curvilinear coordinates (r, ϑ, ϕ) and calculates the intersections of these field lines with specified planes. The code also computes the magnetic and thermal diffusivity due to stochastic magnetic field in the collisionless limit. Compared to Hamiltonian codes, there are no constraints on the magnetic field functional formulation, which allows the integration of whichever magnetic field is required. The code uses the magnetic field computed by solving the zeroth-order axisymmetric equilibrium and the Newcomb equation for the first-order helical perturbation matching the edge magnetic field measurements in toroidal geometry. Two algorithms are developed to integrate the field lines: one is a dedicated implementation of a first-order semi-implicit volume-preserving integration method, and the other is based on the Adams-Moulton predictor-corrector method. As expected, the volume-preserving algorithm is accurate in conserving divergence, but slow because the low integration order requires small amplitude steps. The second algorithm proves to be quite fast and it is able to integrate the field lines in many partially and fully stochastic configurations accurately. The code has already been used to study the core and edge magnetic topology of the RFX-mod device in both the reversed-field pinch and tokamak magnetic configurations.

Cartesian oval representation of freeform optics in illumination systems.

PubMed

Michaelis, D; Schreiber, P; Bräuer, A

2011-03-15

The geometrical method for constructing optical surfaces for illumination purpose developed by Oliker and co-workers [Trends in Nonlinear Analysis (Springer, 2003)] is generalized in order to obtain freeform designs in arbitrary optical systems. The freeform is created by a set of primitive surface elements, which are generalized Cartesian ovals adapted to the given optical system. Those primitives are determined by Hamiltonian theory of ray optics. The potential of this approach is demonstrated by some examples, e.g., freeform lenses with collimating front elements.

Use-related risk analysis for medical devices based on improved FMEA.

PubMed

Liu, Long; Shuai, Ma; Wang, Zhu; Li, Ping

2012-01-01

In order to effectively analyze and control use-related risk of medical devices, quantitative methodologies must be applied. Failure Mode and Effects Analysis (FMEA) is a proactive technique for error detection and risk reduction. In this article, an improved FMEA based on Fuzzy Mathematics and Grey Relational Theory is developed to better carry out user-related risk analysis for medical devices. As an example, the analysis process using this improved FMEA method for a certain medical device (C-arm X-ray machine) is described.

A Mo-95 and C-13 Solid-state NMR and Relativistic DFT Investigation of Mesitylenetricarbonylmolybdenum(0) -a Typical Transition Metal Piano-stool Complex

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

Bryce, David L.; Wasylishen, Roderick E.

2002-06-21

The chemical shift (CS) and electric field gradient (EFG) tensors in the piano-stool compound mesitylenetricarbonylmolybdenum(0), 1, have been investigated via {sup 95}Mo and {sup 13}C solid-state magic-angle spinning (MAS) NMR as well as relativistic zeroth-order regular approximation density functional theory (ZORA-DFT) calculations. Molybdenum-95 (I = 5/2) MAS NMR spectra acquired at 18.8 T are dominated by the anisotropic chemical shift interaction ({Omega} = 775 {+-} 30 ppm) rather than the 2nd-order quadrupolar interaction (C{sub Q} = -0.96 {+-} 0.15 MHz), an unusual situation for a quadrupolar nucleus. ZORA-DFT calculations of the {sup 95}Mo EFG and CS tensors are in agreementmore » with the experimental data. Mixing of appropriate occupied and virtual d-orbital dominated MOs in the region of the HOMO-LUMO gap are shown to be responsible for the large chemical shift anisotropy. The small, but non-negligible, {sup 95}Mo quadrupolar interaction is discussed in terms of the geometry about Mo. Carbon-13 CPMAS spectra acquired at 4.7 T demonstrate the crystallographic and magnetic nonequivalence of the twelve {sup 13}C nuclei in 1, despite the chemical equivalence of some of these nuclei in isotropic solutions. The principal components of the carbon CS tensors are determined via a Herzfeld-Berger analysis, and indicate that motion of the mesitylene ring is slow compared to a rate which would influence the carbon CS tensors (i.e. tens of {micro}s). ZORA-DFT calculations reproduce the experimental carbon CS tensors accurately. Oxygen-17 EFG and CS tensors for 1 are also calculated and discussed in terms of existing experimental data for related molybdenum carbonyl compounds. This work provides an example of the information available from combined multi-field solid-state multinuclear magnetic resonance and computational investigations of transition metal compounds, in particular the direct study of quadrupolar transition metal nuclei with relatively small magnetic moments.« less

Biodegradation and kinetics of organic compounds and heavy metals in an artificial wetland system (AWS) by using water hyacinths as a biological filter.

PubMed

Rodríguez-Espinosa, P F; Mendoza-Pérez, J A; Tabla-Hernandez, J; Martínez-Tavera, E; Monroy-Mendieta, M M

2018-01-02

The objective of the present study was to investigate the ability of water hyacinth (Eichhornia crassipes) to absorb organic compounds (potassium hydrogen phthalate, sodium tartrate, malathion, 2,4-dichlorophenoxy acetic acid (2,4-D), and piroxicam). For the aforementioned purpose, an artificial wetland system (AWS) was constructed and filled with water hyacinth collected from the Valsequillo Reservoir, Puebla, Mexico. Potassium hydrogen phthalate and sodium tartrate were measured in terms of chemical oxygen demand (COD) and biological oxygen demand (BOD). The present study indicated that the water hyacinths absorbed nearly 1.8-16.6 g of COD kg -1 dm (dry mass of water hyacinth), while the absorbance efficiency of BOD was observed to be 45.8%. The results also indicated that the maximum absorbance efficiency of malathion, 2,4-D, and piroxicam was observed to be 67.6%, 58.3%, and 99.1%, respectively. The kinetics of organic compounds fitted different orders as malathion followed a zeroth-order reaction, while 2,4-D and piroxicam followed the first-order reactions. Preliminary assessment of absorption of heavy metals by the water hyacinth in the AWS was observed to be (all values in mg g -1 ) 7 (Ni), 13.4 (Cd), 16.3 (Pb), and 17.5 (Zn) of dry biomass, thus proving its feasibility to depurate wastewater.

Gamma-Ray Dose Measurement with Radio-Photoluminescence Glass Dosimeter in Mixed Radiation Field for BNCT

NASA Astrophysics Data System (ADS)

Hiramatsu, K.; Yoshihashi, S.; Kusaka, S.; Sato, F.; Hoashi, E.; Murata, I.

2017-09-01

Accelerator based neutron sources (ABNS) are being developed as the next generation neutron irradiation system for BNCT. From the ABNS, unnecessary gamma-rays will be generated by neutron capture reactions, as well as fast neutrons. To control the whole-body radiation dose to the patient, measurement of gamma-ray dose in the irradiation room is necessary. In this study, the objective is to establish a method to measure gamma-ray dose separately in a neutron/gamma mixed field by using RPL glass dosimeter. For this purpose, we proposed a lead filter method which uses a pair of RPL glasses with and without a lead filter outside. In order to realize this method, the basic characteristics of glass dosimeter was verified in the gamma-ray field, before adapting it in the mixture field. From the result of the experiment using the lead filter, the simulation result especially for the case with a lead filter overestimated the absorbed does obtained from measurement. We concluded that the reason of the discrepancy is caused by existence of gradient of the dose distribution in the glass, and the difference of sensitivity to low-energy photon between measurement and theory.

Columnar recombination for X-ray generated electron-holes in amorphous selenium and its significance in a-Se x-ray detectors

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

Bubon, O.; Thunder Bay Regional Research Institute, Thunder Bay, Ontario, P7A 7T1; Jandieri, K.

Although amorphous selenium (a-Se) has a long and successful history of application in optical and X-ray imaging, some of its fundamental properties are still puzzling. In particularly, the mechanism of carrier recombination following x-ray excitation and electric field and temperature dependences of the electron-hole pair creation energy (W{sub ehp}) remain unclear. Using the combination of X-ray photocurrent and pulse height spectroscopy measurements, we measure W{sub ehp} in a wide range of temperatures (218–320 K) and electric fields (10–100 V/µm) and show that the conventional columnar recombination model which assumes Langevin recombination within a column (a primary electron track) fails to explain experimentalmore » results in a wide range of electric fields and temperatures. The reason for the failure of the conventional model is revealed in this work, and the theory of the columnar recombination is modified to include the saturation of the recombination rate at high electric field in order to account for the experimental results in the entire range of fields and temperatures.« less

Chaos and wave propagation regimes

NASA Astrophysics Data System (ADS)

Colosi, John

2003-04-01

Ray chaos theory and parabolic equation numerical modeling were two thrusts of Fred Tappert's research that were perpetually in tension. Fred was interested in the problem of identifying wave propagation regimes, most notably the strong focusing caustic regime and its evolution into the saturation regime. On the one hand, chaos theory held the seed of the complexity Fred believed existed in ocean acoustic wavefields; on the other hand ocean acoustic ray chaos theory (which Fred helped to pioneer) was a disdainful approximation to the full wave treatments offered by parabolic equation calculations. Fred was convinced that the saturation limit could not be obtained using ray theory and therefore he examined a new field of inquiry: a blend of chaotic ray insight and full wave dynamics called wave chaos. This talk will discuss some of Fred's insights on this topic and how they relate to observations from basin scale acoustic transmissions.

Emissivity of freestanding membranes with thin metal coatings

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

Zwol, P. J. van, E-mail: Pieter-jan.van.zwol@asml.com; Vles, D. F.; Voorthuijzen, W. P.

Freestanding silicon nitride membranes with thicknesses down to a few tens of nanometers find use as TEM windows or soft X-ray spectral purity filters. As the thickness of a membrane decreases, emissivity vanishes, which limits radiative heat emission and resistance to heat loads. We show that thin metal layers with thicknesses in the order of 1 nm enhance the emissivity of thin membranes by two to three orders of magnitude close to the theoretical limit of 0.5. This considerably increases thermal load capacity of membranes in vacuum environments. Our experimental results are in line with classical theory in which we adaptmore » thickness dependent scattering terms in the Drude and Lorentz oscillators.« less

On the contributions of astroparticle physics to cosmology

NASA Astrophysics Data System (ADS)

Falkenburg, Brigitte

2014-05-01

Studying astroparticle physics sheds new light on scientific explanation and on the ways in which cosmology is empirically underdetermined or not. Astroparticle physics extends the empirical domain of cosmology from purely astronomical data to "multi-messenger astrophysics", i.e., measurements of all kinds of cosmic rays including very high energetic gamma rays, neutrinos, and charged particles. My paper investigates the ways in which these measurements contribute to cosmology and compares them with philosophical views about scientific explanation, the relation between theory and data, and scientific realism. The "standard models" of cosmology and particle physics lack of unified foundations. Both are "piecemeal physics" in Cartwright's sense, but contrary to her metaphysics of a "dappled world" the work in both fields of research aims at unification. Cosmology proceeds "top-down", from models to data and from large scale to small-scale structures of the universe. Astroparticle physics proceeds "bottom-up", from data taking to models and from subatomic particles to large-scale structures of the universe. In order to reconstruct the causal stories of cosmic rays and the nature of their sources, several pragmatic unifying strategies are employed. Standard views about scientific explanation and scientific realism do not cope with these "bottom-up" strategies and the way in which they contribute to cosmology. In addition it has to be noted that the shift to "multi-messenger astrophysics" transforms the relation between cosmological theory and astrophysical data in a mutually holistic way.

Gamma-ray bursts generated from phase transition of neutron stars to quark stars

NASA Astrophysics Data System (ADS)

Shu, Xiao-Yu; Huang, Yong-Feng; Zong, Hong-Shi

2017-02-01

The evolution of compact stars is believed to be able to produce various violent phenomena in our universe. In this paper, we discuss the possibility that gamma-ray bursts (GRBs) might result from the phase transition of a neutron star to a quark star and calculate the energy released from the conversion. In our study, we utilize the relativistic mean field (RMF) theory to describe the hadronic phase of neutron stars, while an improved quasi-particle model is adopted to describe the quark phase of quark stars. With quark matter equation-of-state (EOS) more reliable than models used before, it is found that the energy released is of the order of 1052 erg, which confirms the validity of the phase transition model.

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

Sanz, Alejandro; Ezquerra, Tiberio A.; Nogales, Aurora, E-mail: aurora.nogales@csic.es

The dynamics of lower disorder-order temperature diblock copolymer leading to phase separation has been observed by X ray photon correlation spectroscopy. Two different modes have been characterized. A non-diffusive mode appears at temperatures below the disorder to order transition, which can be associated to compositional fluctuations, that becomes slower as the interaction parameter increases, in a similar way to the one observed for diblock copolymers exhibiting phase separation upon cooling. At temperatures above the disorder to order transition T{sub ODT}, the dynamics becomes diffusive, indicating that after phase separation in Lower Disorder-Order Transition (LDOT) diblock copolymers, the diffusion of chainmore » segments across the interface is the governing dynamics. As the segregation is stronger, the diffusive process becomes slower. Both observed modes have been predicted by the theory describing upper order-disorder transition systems, assuming incompressibility. However, the present results indicate that the existence of these two modes is more universal as they are present also in compressible diblock copolymers exhibiting a lower disorder-order transition. No such a theory describing the dynamics in LDOT block copolymers is available, and these experimental results may offer some hints to understanding the dynamics in these systems. The dynamics has also been studied in the ordered state, and for the present system, the non-diffusive mode disappears and only a diffusive mode is observed. This mode is related to the transport of segment in the interphase, due to the weak segregation on this system.« less

Assessing the quantum physics impacts on future x-ray free-electron lasers

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

Schmitt, Mark J.; Anisimov, Petr Mikhaylovich

A new quantum mechanical theory of x-ray free electron lasers (XFELs) has been successfully developed that has placed LANL at the forefront of the understanding of quantum effects in XFELs. Our quantum theory describes the interaction of relativistic electrons with x-ray radiation in the periodic magnetic field of an undulator using the same mathematical formalism as classical XFEL theory. This places classical and quantum treatments on the same footing and allows for a continuous transition from one regime to the other eliminating the disparate analytical approaches previously used. Moreover, Dr. Anisimov, the architect of this new theory, is now consideredmore » a resource in the international FEL community for assessing quantum effects in XFELs.« less

Chandra spectroscopy of MAXI J1305–704: Detection of an infalling black hole disk wind?

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

Miller, J. M.; Maitra, D.; Reynolds, M. T.

2014-06-10

We report on a high-resolution Chandra/HETG X-ray spectrum of the transient X-ray binary MAXI J1305–704. A rich absorption complex is detected in the Fe L band, including density-sensitive lines from Fe XX, Fe XXI, and Fe XXII. Spectral analysis over three wavelength bands with a large grid of XSTAR photoionization models generally requires a gas density of n ≥ 10{sup 17} cm{sup –3}. Assuming a luminosity of L = 10{sup 37} erg s{sup –1}, fits to the 10-14 Å band constrain the absorbing gas to lie within r = (3.9 ± 0.7) × 10{sup 3} km from the central engine,more » or about r = 520 ± 90 (M/5 M {sub ☉}) r{sub g} , where r{sub g} = GM/c {sup 2}. At this small distance from the compact object, gas in stable orbits should have a gravitational redshift of z = v/c ≅ (3 ± 1) × 10{sup –3} (M/5 M {sub ☉}), and any tenuous inflowing gas should have a free-fall velocity of v/c ≅ (6 ± 1) × 10{sup –2} (M/5 M {sub ☉}){sup 1/2}. The best-fit single-zone photoionization models measure a redshift of v/c = (2.6-3.2) × 10{sup –3}. Models with two absorbing zones provide significantly improved fits, and the additional zone is measured to have a redshift of v/c = (4.6-4.9) × 10{sup –2} (models including two zones suggest slightly different radii and may point to lower densities). Thus, the observed shifts are broadly consistent with those expected at the photoionization radius. The absorption spectrum revealed in MAXI J1305–704 may be best explained in terms of a 'failed wind' like those predicted in some recent numerical simulations of black hole accretion flows. The robustness of the velocity shifts was explored through detailed simulations with the Chandra/MARX ray-tracing package and analysis of the zeroth-order ACIS-S3 spectrum. These tests are particularly important given the anomalously large angle between the source and the optical axis in this observation. The simulations and ACIS spectrum suggest that the shifts are not instrumental; however, strong caution is warranted. We discuss our results in the context of accretion flows in stellar-mass black holes and active galactic nuclei, as well as the potential role of failed winds in emerging connections between disk outflows and black hole state transitions.« less

Structure factor of blends of solvent-free nanoparticle-organic hybrid materials: density-functional theory and small angle X-ray scattering.

PubMed

Yu, Hsiu-Yu; Srivastava, Samanvaya; Archer, Lynden A; Koch, Donald L

2014-12-07

We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials.

Ray-splitting correction to the Weyl formula: Experiment versus theory

NASA Astrophysics Data System (ADS)

Blumel, Reinhold

2004-03-01

Ray splitting is a phenomenon we are all familiar with: A light ray hitting a water surface at an angle is split into a transmitted and a reflected ray. Ray splitting is not restricted to light and water, but occurs generally in all wave systems in which the properties of the propagation medium change rapidly on the scale of a wave length. It was predicted by Prange et al. [Phys. Rev. E 53, 207 (1996)] that ray splitting produces universal corrections to the Weyl formula, i.e. the average density of states. Following a brief review of Weyl's theory and the theory of ray splitting, this talk presents recent results of a first experimental confirmation of the existence of ray-splitting corrections to the Weyl formula. The experiment, a quasi two-dimensional microwave cavity loaded with two dielectric bars, has been carried out by Corrie Vaa and Peter Koch at the State University of New York at Stony Brook [C. Vaa, P. M. Koch, and R. Blumel, Phys. Rev. Lett. 90, 194102 (2003)]. This research is supported by the NSF under Grant Numbers PHY-9732443, PHY-0099398 and PHY-9984075.

Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations

NASA Astrophysics Data System (ADS)

Colmenero, Francisco; Bonales, Laura J.; Cobos, Joaquín; Timón, Vicente

2017-09-01

Uranyl silicate mineral soddyite, (UO2)2(SiO4)·2(H2O), is a fundamental component of the paragenetic sequence of secondary phases that arises from the weathering of uraninite ore deposits and corrosion of spent nuclear fuel. In this work, soddyite was studied by first principle calculations based on the density functional theory. As far as we know, this is the first time that soddyite structure is determined theoretically. The computed structure of soddyite reproduces the one determined experimentally by X-Ray diffraction (orthorhombic symmetry, spatial group Fddd O2; lattice parameters a = 8.334 Å, b = 11.212 Å; c = 18.668 Å). Lattice parameters, bond lengths, bond angles and X-Ray powder pattern were found to be in very good agreement with their experimental counterparts. Furthermore, the mechanical properties were obtained and the satisfaction of the Born conditions for mechanical stability of the structure was demonstrated by means of calculations of the elasticity tensor. The equation of state of soddyite was obtained by fitting lattice volumes and pressures to a fourth order Birch-Murnahan equation of state. The Raman spectrum was also computed by means of density functional perturbation theory and compared with the experimental spectrum obtained from a natural soddyite sample. The results were also found in agreement with the experimental data. A normal mode analysis of the theoretical spectra was carried out and used in order to assign the main bands of the Raman spectrum.

Molecular structure of hybrid imino-chalcone in the solid state: X-ray diffraction, spectroscopy study and third-order nonlinear optical properties

NASA Astrophysics Data System (ADS)

Custodio, J. M. F.; Santos, F. G.; Vaz, W. F.; Cunha, C. E. P.; Silveira, R. G.; Anjos, M. M.; Campos, C. E. M.; Oliveira, G. R.; Martins, F. T.; da Silva, C. C.; Valverde, C.; Baseia, B.; Napolitano, H. B.

2018-04-01

A comprehensive structural study of the compound (2E)-1-((E)-4-(4-methoxybenzylideneamino)phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one was carried out in this work. Single crystal X-ray diffraction (SCXRD), X-ray powder diffraction (XRPD), NMR, Raman and Infrared spectroscopies, and DFT calculations were performed for characterization of this iminochalcone hybrid. Intermolecular interactions were described by Hirshfeld surface analysis derived from crystal structure. Reactivity and intramolecular charge transfer were investigated using the frontier molecular orbitals and molecular electrostatic potential. In addition, we have calculated the Nonlinear Optical Properties at the CAM-B3LYP/6-311+g(d) level of theory in the presence of different solvents (gas-phase, acetone, chloroform, dichloromethane, dimethyl sulfoxide, ethanol, methanol, and water), being found meaningful NLO parameters for our compound. At last, there is a good agreement between calculated and experimental IR spectrum, allowing the assignment of some of normal vibrational modes of the iminochalcone hybrid.

Dynamical Core-Hole Screening in the X-Ray Absorption Spectra of Hydrogenated Carbon Nanotubes And Graphene

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

Wessely, O.; /Uppsala U. /Imperial Coll., London; Katsnelson, M.I.

2009-04-30

We have calculated the electronic structure and the x-ray absorption (XA) spectrum of a hydrogenated single graphite plane, in order to simulate recent experimental results on hydrogenated single wall carbon nanotubes (SWCNT) as well as hydrogenated graphene. We find that the presence of H induces a substantial component of sp{sup 3} bonding and as a result the {pi} and {pi}* components to the electronic structure vanish. We have calculated a theoretical x-ray absorption spectrum using a multiband version of the Mahan-Nozieres-De Dominicis theory. By making a fitting of the XA signal of C atoms that have H attached to themmore » and C atoms without H in the vicinity we obtain a good representation of the experimental data and we can draw the conclusion that in the experiments [A. Nikitin et al., Phys. Rev. Lett. 95, 225507 (2005)] some 35-50 % H have been absorbed in the SWCNT.« less

A Bragg glass phase in the vortex lattice of a type II superconductor.

PubMed

Klein, T; Joumard, I; Blanchard, S; Marcus, J; Cubitt, R; Giamarchi, T; Le Doussal, P

2001-09-27

Although crystals are usually quite stable, they are sensitive to a disordered environment: even an infinitesimal amount of impurities can lead to the destruction of crystalline order. The resulting state of matter has been a long-standing puzzle. Until recently it was believed to be an amorphous state in which the crystal would break into 'crystallites'. But a different theory predicts the existence of a novel phase of matter: the so-called Bragg glass, which is a glass and yet nearly as ordered as a perfect crystal. The 'lattice' of vortices that contain magnetic flux in type II superconductors provide a good system to investigate these ideas. Here we show that neutron-diffraction data of the vortex lattice provides unambiguous evidence for a weak, power-law decay of the crystalline order characteristic of a Bragg glass. The theory also predicts accurately the electrical transport properties of superconductors; it naturally explains the observed phase transitions and the dramatic jumps in the critical current associated with the melting of the Bragg glass. Moreover, the model explains experiments as diverse as X-ray scattering in disordered liquid crystals and the conductivity of electronic crystals.

Laser induced photoluminescence spectroscopy of cometary radicals

NASA Technical Reports Server (NTRS)

Jackson, W. M.; Cody, R. J.; Sabety-Dzvonik, M.

1976-01-01

Flash photolysis together with laser excitation of the product fragments was used in laboratory studies of cometary radicals. The LIPS method has been applied to the CN radical to determine: (1) Radiative lifetimes of individual rotational levels in the zeroth vibrational level of the B state; (2) energy partitioning during photodissociation of C2N2; and (3) vibrational and rotational excitation during formation of CN radicals in the photodissociation of dicyanoacetylene.

Spectral softening in the X-RAY afterglow of GRB 130925A as predicted by the dust scattering model

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

Zhao, Yi-Nan; Shao, Lang, E-mail: lshao@hebtu.edu.cn

2014-07-01

Gamma-ray bursts (GRBs) usually occur in a dense star-forming region with a massive circumburst medium. The small-angle scattering of intense prompt X-ray emission off the surrounding dust grains will have observable consequences and sometimes can dominate the X-ray afterglow. In most of the previous studies, only the Rayleigh-Gans (RG) approximation is employed for describing the scattering process, which works accurately for the typical size of grains (with radius of a ≤ 0.1 μm) in the diffuse interstellar medium. When the size of the grains may significantly increase, as in a more dense region where GRBs would occur, the RG approximationmore » may not be valid enough for modeling detailed observational data. In order to study the temporal and spectral properties of the scattered X-ray emission more accurately with potentially larger dust grains, we provide a practical approach using the series expansions of anomalous diffraction (AD) approximation based on the complicated Mie theory. We apply our calculations to understand the puzzling X-ray afterglow of recently observed GRB 130925A that showed a significant spectral softening. We find that the X-ray scattering scenarios with either AD or RG approximation adopted could well reproduce both the temporal and spectral profile simultaneously. Given the plateau present in the early X-ray light curve, a typical distribution of smaller grains as in the interstellar medium would be suggested for GRB 130925A.« less

Spectral Softening in the X-Ray Afterglow of GRB 130925A as Predicted by the Dust Scattering Model

NASA Astrophysics Data System (ADS)

Zhao, Yi-Nan; Shao, Lang

2014-07-01

Gamma-ray bursts (GRBs) usually occur in a dense star-forming region with a massive circumburst medium. The small-angle scattering of intense prompt X-ray emission off the surrounding dust grains will have observable consequences and sometimes can dominate the X-ray afterglow. In most of the previous studies, only the Rayleigh-Gans (RG) approximation is employed for describing the scattering process, which works accurately for the typical size of grains (with radius of a <= 0.1 μm) in the diffuse interstellar medium. When the size of the grains may significantly increase, as in a more dense region where GRBs would occur, the RG approximation may not be valid enough for modeling detailed observational data. In order to study the temporal and spectral properties of the scattered X-ray emission more accurately with potentially larger dust grains, we provide a practical approach using the series expansions of anomalous diffraction (AD) approximation based on the complicated Mie theory. We apply our calculations to understand the puzzling X-ray afterglow of recently observed GRB 130925A that showed a significant spectral softening. We find that the X-ray scattering scenarios with either AD or RG approximation adopted could well reproduce both the temporal and spectral profile simultaneously. Given the plateau present in the early X-ray light curve, a typical distribution of smaller grains as in the interstellar medium would be suggested for GRB 130925A.

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

PubMed

Banach, Zbigniew; Larecki, Wieslaw

2008-12-01

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

Layered synthetic microstructures as Bragg diffractors for X rays and extreme ultraviolet - Theory and predicted performance

NASA Technical Reports Server (NTRS)

Underwood, J. H.; Barbee, T. W., Jr.

1981-01-01

The theory of X-ray diffraction by periodic structures is applied to the layered synthetic microstructures (LSMs) made possible by recent developments in thin film technology, and approximate formulas for estimating their performance are presented. A more complete computation scheme based on optical multilayer theory is also described, and it is shown that the diffracting properties may be tailored to specific applications by adjusting the refractive indices and thicknesses of the component layers. The theory may be modified to take account of imperfections in the LMS structure, and the properties of nonperiodic structures thereby computed. Structures with high integrated reflectivity constructed according to the methods defined have potential application in many areas of X-ray or EUV research and instrumentation.

Theory of magnetic cataclysmic binary X-ray sources

NASA Technical Reports Server (NTRS)

Lamb, Don Q.

1988-01-01

The theory of magnetic cataclysmic binary X-ray sources is reviewed. The physics of the accretion torque for disk and for stream accretion is described, and the magnetic field strengths of DQ Her stars inferred from their spin behavior and of AM Her stars from direct measurement are discussed. The implications of disk and stream accretion for the geometry of the emission region and for the X-ray pulse profiles are considered. The physicl properties of the X-ray emission region and the expected infrared, optical, soft X-ray, and hard X-ray spectra are described. The orientations of the magnetic moment in AM Her stars inferred from the circular and linear polarization of the optical light and the optical light curve are commented on.

Accounting for Hydrologic State in Ground-Penetrating Radar Classification Systems

DTIC Science & Technology

2014-04-22

water content as a result of infiltration processes. • Demonstrated that effective medium approximations (one-dimensional flow and ray theory...280 290 300 310 320 330 340 -5 0 5 10 15 20 (a) (b) (c) Page 8 of 32 Figure 6: a) Conceptual model of flow experiment and GPR rays showing... ray theory for GPR) for characterizing the hydrologic state of the subsurface under arbitrary water content conditions. Figure 7: Comparison of

Dynamical correlation effects in a weakly correlated material: Inelastic x-ray scattering and photoemission spectra of beryllium

NASA Astrophysics Data System (ADS)

Seidu, Azimatu; Marini, Andrea; Gatti, Matteo

2018-03-01

Beryllium is a weakly correlated simple metal. Still we find that dynamical correlation effects, beyond the independent-particle picture, are necessary to successfully interpret the electronic spectra measured by inelastic x-ray scattering (IXS) and photoemission spectroscopies (PES). By combining ab initio time-dependent density-functional theory (TDDFT) and many-body Green's function theory in the G W approximation (G W A ), we calculate the dynamic structure factor, the quasiparticle (QP) properties and PES spectra of bulk Be. We show that band-structure effects (i.e., due to interaction with the crystal potential) and QP lifetimes (LT) are both needed in order to explain the origin of the measured double-peak features in the IXS spectra. A quantitative agreement with experiment is obtained only when LT are supplemented to the adiabatic local-density approximation (ALDA) of TDDFT. Besides the valence band, PES spectra display a satellite, a signature of dynamical correlation due to the coupling of QPs and plasmons, which we are able to reproduce thanks to the combination of the G W A for the self-energy with the cumulant expansion of the Green's function.

From aether impulse to QED: Sommerfeld and the Bremsstrahlen theory

NASA Astrophysics Data System (ADS)

Eckert, Michael

2015-08-01

The radiation that is due to the braking of charged particles has been in the focus of theoretical physics since the discovery of X-rays by the end of the 19th century. The impact of cathode rays in the anti-cathode of an X-ray tube that resulted in the production of X-rays led to the view that X-rays are aether impulses spreading from the site of the impact. In 1909, Arnold Sommerfeld calculated from Maxwell's equations the angular distribution of electromagnetic radiation due to the braking of electrons. He thereby coined the notion of "Bremsstrahlen." In 1923, Hendrik A. Kramers provided a quantum theoretical explanation of this process by means of Bohr's correspondence principle. With the advent of quantum mechanics the theory of bremsstrahlung became a target of opportunity for theorists like Yoshikatsu Sugiura, Robert Oppenheimer, and-again-Sommerfeld, who presented in 1931 a comprehensive treatise on this subject. Throughout the 1930s, Sommerfeld's disciples in Munich and elsewhere extended and improved the bremsstrahlen theory. Hans Bethe and Walter Heitler, in particular, in 1934 presented a theory that was later regarded as "the most important achievement of QED in the 1930s" (Freeman Dyson). From a historical perspective the bremsstrahlen problem may be regarded as a probe for the evolution of theories in response to revolutionary changes in the underlying principles.

Hydration and vibrational dynamics of betaine (N,N,N-trimethylglycine)

NASA Astrophysics Data System (ADS)

Li, Tanping; Cui, Yaowen; Mathaga, John; Kumar, Revati; Kuroda, Daniel G.

2015-06-01

Zwitterions are naturally occurring molecules that have a positive and a negative charge group in its structure and are of great importance in many areas of science. Here, the vibrational and hydration dynamics of the zwitterionic system betaine (N,N,N-trimethylglycine) is reported. The linear infrared spectrum of aqueous betaine exhibits an asymmetric band in the 1550-1700 cm-1 region of the spectrum. This band is attributed to the carboxylate asymmetric stretch of betaine. The potential of mean force computed from ab initio molecular dynamic simulations confirms that the two observed transitions of the linear spectrum are related to two different betaine conformers present in solution. A model of the experimental data using non-linear response theory agrees very well with a vibrational model comprising of two vibrational transitions. In addition, our modeling shows that spectral parameters such as the slope of the zeroth contour plot and central line slope are both sensitive to the presence of overlapping transitions. The vibrational dynamics of the system reveals an ultrafast decay of the vibrational population relaxation as well as the correlation of frequency-frequency correlation function (FFCF). A decay of ˜0.5 ps is observed for the FFCF correlation time and is attributed to the frequency fluctuations caused by the motions of water molecules in the solvation shell. The comparison of the experimental observations with simulations of the FFCF from ab initio molecular dynamics and a density functional theory frequency map shows a very good agreement corroborating the correct characterization and assignment of the derived parameters.

Poisson traces, D-modules, and symplectic resolutions

NASA Astrophysics Data System (ADS)

Etingof, Pavel; Schedler, Travis

2018-03-01

We survey the theory of Poisson traces (or zeroth Poisson homology) developed by the authors in a series of recent papers. The goal is to understand this subtle invariant of (singular) Poisson varieties, conditions for it to be finite-dimensional, its relationship to the geometry and topology of symplectic resolutions, and its applications to quantizations. The main technique is the study of a canonical D-module on the variety. In the case the variety has finitely many symplectic leaves (such as for symplectic singularities and Hamiltonian reductions of symplectic vector spaces by reductive groups), the D-module is holonomic, and hence, the space of Poisson traces is finite-dimensional. As an application, there are finitely many irreducible finite-dimensional representations of every quantization of the variety. Conjecturally, the D-module is the pushforward of the canonical D-module under every symplectic resolution of singularities, which implies that the space of Poisson traces is dual to the top cohomology of the resolution. We explain many examples where the conjecture is proved, such as symmetric powers of du Val singularities and symplectic surfaces and Slodowy slices in the nilpotent cone of a semisimple Lie algebra. We compute the D-module in the case of surfaces with isolated singularities and show it is not always semisimple. We also explain generalizations to arbitrary Lie algebras of vector fields, connections to the Bernstein-Sato polynomial, relations to two-variable special polynomials such as Kostka polynomials and Tutte polynomials, and a conjectural relationship with deformations of symplectic resolutions. In the appendix we give a brief recollection of the theory of D-modules on singular varieties that we require.

Hydration and vibrational dynamics of betaine (N,N,N-trimethylglycine)

PubMed Central

Li, Tanping; Cui, Yaowen; Mathaga, John; Kumar, Revati; Kuroda, Daniel G.

2015-01-01

Zwitterions are naturally occurring molecules that have a positive and a negative charge group in its structure and are of great importance in many areas of science. Here, the vibrational and hydration dynamics of the zwitterionic system betaine (N,N,N-trimethylglycine) is reported. The linear infrared spectrum of aqueous betaine exhibits an asymmetric band in the 1550-1700 cm−1 region of the spectrum. This band is attributed to the carboxylate asymmetric stretch of betaine. The potential of mean force computed from ab initio molecular dynamic simulations confirms that the two observed transitions of the linear spectrum are related to two different betaine conformers present in solution. A model of the experimental data using non-linear response theory agrees very well with a vibrational model comprising of two vibrational transitions. In addition, our modeling shows that spectral parameters such as the slope of the zeroth contour plot and central line slope are both sensitive to the presence of overlapping transitions. The vibrational dynamics of the system reveals an ultrafast decay of the vibrational population relaxation as well as the correlation of frequency-frequency correlation function (FFCF). A decay of ∼0.5 ps is observed for the FFCF correlation time and is attributed to the frequency fluctuations caused by the motions of water molecules in the solvation shell. The comparison of the experimental observations with simulations of the FFCF from ab initio molecular dynamics and a density functional theory frequency map shows a very good agreement corroborating the correct characterization and assignment of the derived parameters. PMID:26049458

Poisson traces, D-modules, and symplectic resolutions.

PubMed

Etingof, Pavel; Schedler, Travis

2018-01-01

We survey the theory of Poisson traces (or zeroth Poisson homology) developed by the authors in a series of recent papers. The goal is to understand this subtle invariant of (singular) Poisson varieties, conditions for it to be finite-dimensional, its relationship to the geometry and topology of symplectic resolutions, and its applications to quantizations. The main technique is the study of a canonical D-module on the variety. In the case the variety has finitely many symplectic leaves (such as for symplectic singularities and Hamiltonian reductions of symplectic vector spaces by reductive groups), the D-module is holonomic, and hence, the space of Poisson traces is finite-dimensional. As an application, there are finitely many irreducible finite-dimensional representations of every quantization of the variety. Conjecturally, the D-module is the pushforward of the canonical D-module under every symplectic resolution of singularities, which implies that the space of Poisson traces is dual to the top cohomology of the resolution. We explain many examples where the conjecture is proved, such as symmetric powers of du Val singularities and symplectic surfaces and Slodowy slices in the nilpotent cone of a semisimple Lie algebra. We compute the D-module in the case of surfaces with isolated singularities and show it is not always semisimple. We also explain generalizations to arbitrary Lie algebras of vector fields, connections to the Bernstein-Sato polynomial, relations to two-variable special polynomials such as Kostka polynomials and Tutte polynomials, and a conjectural relationship with deformations of symplectic resolutions. In the appendix we give a brief recollection of the theory of D-modules on singular varieties that we require.

The Crimean Solar Maximum Year Workshop, selected reports

NASA Technical Reports Server (NTRS)

Emslie, A. G.; Gaizauskas, V.; Wu, S. T.

1980-01-01

Problems associated with the transport of energy and acceleration of charged particles in solar flares are considered. Existing theories are compared with observation with a view to either discriminating between rival theories (such as whether hard X-rays are emitted by thermal or nonthermal bremsstrahlung), constraining existing theories (such as deduction of the number of nonthermal electrons present from spectroscopic diagnostics in the soft X-ray part of the spectrum), or suggesting theories (such as attempting to explain the observed spatial structure of microwave emission relative to alpha).

Epitaxial growth and electronic properties of well ordered phthalocyanine heterojunctions MnPc/F{sub 16}CoPc

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

Lindner, Susi; Mahns, Benjamin; Treske, Uwe

2014-09-07

We have prepared phthalocyanine heterojunctions out of MnPc and F{sub 16}CoPc, which were studied by means of X-ray absorption spectroscopy. This heterojunction is characterized by a charge transfer at the interface, resulting in charged MnPc{sup δ} {sup +} and F{sub 16}CoPc{sup δ} {sup −} species. Our data reveal that the molecules are well ordered and oriented parallel to the substrate surface. Furthermore, we demonstrate the filling of the Co 3d{sub z{sup 2}} orbital due to the charge transfer, which supports the explanation of the density functional theory, that the charge transfer is local and affects the metal centers only.

Low-frequency pulse propagation over 510 km in the Philippine Sea: A comparison of observed and theoretical pulse spreading.

PubMed

Andrew, Rex K; Ganse, Andrew; White, Andrew W; Mercer, James A; Dzieciuch, Matthew A; Worcester, Peter F; Colosi, John A

2016-07-01

Observations of the spread of wander-corrected averaged pulses propagated over 510 km for 54 h in the Philippine Sea are compared to Monte Carlo predictions using a parabolic equation and path-integral predictions. Two simultaneous m-sequence signals are used, one centered at 200 Hz, the other at 300 Hz; both have a bandwidth of 50 Hz. The internal wave field is estimated at slightly less than unity Garrett-Munk strength. The observed spreads in all the early ray-like arrivals are very small, <1 ms (for pulse widths of 17 and 14 ms), which are on the order of the sampling period. Monte Carlo predictions show similar very small spreads. Pulse spread is one consequence of scattering, which is assumed to occur primarily at upper ocean depths where scattering processes are strongest and upward propagating rays refract downward. If scattering effects in early ray-like arrivals accumulate with increasing upper turning points, spread might show a similar dependence. Real and simulation results show no such dependence. Path-integral theory prediction of spread is accurate for the earliest ray-like arrivals, but appears to be increasingly biased high for later ray-like arrivals, which have more upper turning points.

Application of the method of temporal moments to interpret solute transport with sorption and degradation

NASA Astrophysics Data System (ADS)

Pang, Liping; Goltz, Mark; Close, Murray

2003-01-01

In this note, we applied the temporal moment solutions of [Das and Kluitenberg, 1996. Soil Sci. Am. J. 60, 1724] for one-dimensional advective-dispersive solute transport with linear equilibrium sorption and first-order degradation for time pulse sources to analyse soil column experimental data. Unlike most other moment solutions, these solutions consider the interplay of degradation and sorption. This permits estimation of a first-order degradation rate constant using the zeroth moment of column breakthrough data, as well as estimation of the retardation factor or sorption distribution coefficient of a degrading solute using the first moment. The method of temporal moment (MOM) formulae was applied to analyse breakthrough data from a laboratory column study of atrazine, hexazinone and rhodamine WT transport in volcanic pumice sand, as well as experimental data from the literature. Transport and degradation parameters obtained using the MOM were compared to parameters obtained by fitting breakthrough data from an advective-dispersive transport model with equilibrium sorption and first-order degradation, using the nonlinear least-square curve-fitting program CXTFIT. The results derived from using the literature data were also compared with estimates reported in the literature using different equilibrium models. The good agreement suggests that the MOM could provide an additional useful means of parameter estimation for transport involving equilibrium sorption and first-order degradation. We found that the MOM fitted breakthrough curves with tailing better than curve fitting. However, the MOM analysis requires complete breakthrough curves and relatively frequent data collection to ensure the accuracy of the moments obtained from the breakthrough data.

Deciphering the Dipole Anisotropy of Galactic Cosmic Rays.

PubMed

Ahlers, Markus

2016-10-07

Recent measurements of the dipole anisotropy in the arrival directions of Galactic cosmic rays (CRs) indicate a strong energy dependence of the dipole amplitude and phase in the TeV-PeV range. We argue here that these observations can be well understood within standard diffusion theory as a combined effect of (i) one or more local sources at Galactic longitude 120°≲l≲300° dominating the CR gradient below 0.1-0.3 PeV, (ii) the presence of a strong ordered magnetic field in our local environment, (iii) the relative motion of the solar system, and (iv) the limited reconstruction capabilities of ground-based observatories. We show that an excellent candidate of the local CR source responsible for the dipole anisotropy at 1-100 TeV is the Vela supernova remnant.

Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations.

PubMed

DeMasi, A; Piper, L F J; Zhang, Y; Reid, I; Wang, S; Smith, K E; Downes, J E; Peltekis, N; McGuinness, C; Matsuura, A

2008-12-14

The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq(3)) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq(3), and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

Study of the B-site ion behaviour in the multiferroic perovskite bismuth iron chromium oxide

NASA Astrophysics Data System (ADS)

McBride, Bethany R.; Lieschke, Jonathon; Berlie, Adam; Cortie, David L.; Playford, Helen Y.; Lu, Teng; Narayanan, Narendirakumar; Withers, Ray L.; Yu, Dehong; Liu, Yun

2018-04-01

A simple, near-ambient pressure solid-state method was developed to nominally synthesize BiFe0.5Cr0.5O3. The procedure allowed the gram-scale production of multiferroic samples with appreciable purity and large amounts of Cr incorporation that were suitable for systematic structural investigation by neutron, X-ray, and electron diffraction in tandem with physical characterization of magnetic and ferroelectric properties. The rhombohedrally distorted perovskite phase was assigned to the space group R3c by way of X-ray and neutron powder diffraction analysis. Through a combination of magnetometry and muon spin relaxation, it is evident that there is magnetic ordering in the BFCO phase consistent with G-type antiferromagnetism and a TN ˜ 400 K. There is no clear evidence for chemical ordering of Fe and Cr in the B-site of the perovskite structure and this result is rationalized by density functional theory and bond valence simulations that show a lowered energy associated with a B-site disordered structure. We believe that our contribution of a new, low-complexity method for the synthesis of BFO type samples, and dialogue about realising certain types of ordering in oxide perovskite systems, will assist in the further development of multiferroics for next-generation devices.

Crystal growth and DFT insight on sodium para-nitrophenolate para-nitrophenol dihydrate single crystal for NLO applications

NASA Astrophysics Data System (ADS)

Selvakumar, S.; Boobalan, Maria Susai; Anthuvan Babu, S.; Ramalingam, S.; Leo Rajesh, A.

2016-12-01

Single crystals of sodium para-nitrophenolate para-nitrophenol dihydrate (SPPD) were grown by slow evaporation technique and its structure has been studied by FT-IR, FT-Raman and single crystal X-ray diffraction techniques. The optical and electrical properties were characterized by UV-Vis spectrum, and dielectric studies respectively. SPPD was thermally stable up to 128 °C as determined by TG-DTA curves. Using the Kurtz-Perry powder method, the second-harmonic generation efficiency was found to be five times to that of KDP. Third-order nonlinear response was studied using Z-scan technique with a He-Ne laser (632.8 nm) and NLO parameters such as intensity dependent refractive index, nonlinear absorption coefficient and third-order susceptibility were also estimated. The molecular geometry from X-ray experiment in the ground state has been compared using density functional theory (DFT) with appropriate basis set. The first-order hyperpolarizability also calculated using DFT approaches. Stability of the molecule arising from hyperconjugative interactions leading to its nonlinear optical activity and charge delocalization were analyzed using natural bond orbital technique. HOMO-LUMO energy gap value suggests the possibility of charge transfer within the molecule. Based on optimized ground state geometries, Natural bond orbital (NBO) analysis was performed to study donor-acceptor interactions.

Assessment of surface roughness by use of soft x-ray scattering

NASA Astrophysics Data System (ADS)

Meng, Yan-li; Wang, Yong-gang; Chen, Shu-yan; Chen, Bo

2009-08-01

A soft x-ray reflectometer with laser produced plasma source has been designed, which can work from wavelength 8nm to 30 nm and has high performance. Using the soft x-ray reflectometer above, the scattering light distribution of silicon and zerodur mirrors which have super-smooth surfaces could be measured at different incidence angle and different wavelength. The measurement when the incidence angle is 2 degree and the wavelength is 11nm has been given in this paper. A surface scattering theory of soft x-ray grazing incidence optics based on linear system theory and an inverse scattering mathematical model is introduced. The vector scattering theory of soft x-ray scattering also is stated in detail. The scattering data are analyzed by both the methods above respectively to give information about the surface profiles. On the other hand, both the two samples are measured by WYKO surface profiler, and the surface roughness of the silicon and zerodur mirror is 1.3 nm and 1.5nm respectively. The calculated results are in quantitative agreement with those measured by WYKO surface profiler, which indicates that soft x-ray scattering is a very useful tool for the evaluation of highly polished surfaces. But there still some difference among the results of different theory and WYKO, and the possible reasons of such difference have been discussed in detail.

X-ray Absorption and Emission Spectroscopy of CrIII (Hydr)Oxides: Analysis of the K-Pre-Edge Region

NASA Astrophysics Data System (ADS)

Frommer, Jakob; Nachtegaal, Maarten; Czekaj, Izabela; Weng, Tsu-Chien; Kretzschmar, Ruben

2009-10-01

Pre-edge spectral features below the main X-ray absorption K-edge of transition metals show a pronounced chemical sensitivity and are promising sources of structural information. Nevertheless, the use of pre-edge analysis in applied research is limited because of the lack of definite theoretical peak-assignments. The aim of this study was to determine the factors affecting the chromium K-pre-edge features in trivalent chromium-bearing oxides and oxyhydroxides. The selected phases varied in the degree of octahedral polymerization and the degree of iron-for-chromium substitution in the crystal structure. We investigated the pre-edge fine structure by means of high-energy-resolution fluorescence detected X-ray absorption spectroscopy and by 1s2p resonant X-ray emission spectroscopy. Multiplet theory and full multiple-scattering calculations were used to analyze the experimental data. We show that the chromium K-pre-edge contains localized and nonlocalized transitions. Contributions arising from nonlocalized metal-metal transitions are sensitive to the nearest metal type and to the linkage mode between neighboring metal octahedra. Analyzing these transitions opens up new opportunities for investigating the local coordination environment of chromium in poorly ordered solids of environmental relevance.

Simulation of light propagation in the thin-film waveguide lens

NASA Astrophysics Data System (ADS)

Malykh, M. D.; Divakov, D. V.; Sevastianov, L. A.; Sevastianov, A. L.

2018-04-01

In this paper we investigate the solution of the problem of modeling the propagation of electromagnetic radiation in three-dimensional integrated optical structures, such as waveguide lenses. When propagating through three-dimensional waveguide structures the waveguide modes can be hybridized, so the mathematical model of their propagation must take into account the connection of TE- and TM-mode components. Therefore, an adequate consideration of hybridization of the waveguide modes is possible only in vector formulation of the problem. An example of three-dimensional structure that hybridizes waveguide modes is the Luneburg waveguide lens, which also has focusing properties. If the waveguide lens has a radius of the order of several tens of wavelengths, its variable thickness at distances of the order of several wavelengths is almost constant. Assuming in this case that the electromagnetic field also varies slowly in the direction perpendicular to the direction of propagation, one can introduce a small parameter characterizing this slow varying and decompose the solution in powers of the small parameter. In this approach, in the zeroth approximation, scalar diffraction problems are obtained, the solution of which is less resource-consuming than the solution of vector problems. The calculated first-order corrections of smallness describe the connection of TE- and TM-modes, so the solutions obtained are weakly-hybridized modes. The formulation of problems and methods for their numerical solution in this paper are based on the authors' research on waveguide diffraction on a lens in a scalar formulation.

Considerations about projectile and target X-rays induced during heavy ion bombardment

NASA Astrophysics Data System (ADS)

Fernandes, F.; Bauer, D. V.; Duarte, A.; Ferrari, T. M.; Niekraszewicz, L. A. B.; Amaral, L.; Dias, J. F.

2018-02-01

In this work we present some results concerning the X-rays emitted by heavy ions during target bombardment. In this case, Cl4+ and Cl5+ ions with energies from 4 MeV to 10 MeV were employed to irradiate vitreous carbon planchets. Moreover, total X-ray production cross sections of titanium X-rays induced by chlorine ions were obtained as well for the same energy range. Only inner shell transitions were considered in the present work. The titanium target consisted of a thin film deposited over vitreous carbon planchets. The results indicate that the projectile X-ray yields increase as a function of the bombarding energy for the present energy range. Effects due to projectile charge state appears to be of minor importance at these low ion velocities. It is shown that a simple exponential function can represent the continuum background of such complex spectra. The chlorine transition rates Kβ/Kα obtained from chlorine acting as a projectile interacting with a carbon target are about half the value when compared to the chlorine Kβ/Kα ratios obtained when a LiCl target is bombarded with C+ and C3+ ions with energies from 2 MeV to 6 MeV. As far as the total X-ray production cross sections of Ti induced by chlorine ions are concerned, the ECPSSR theory underestimates the Ti total X-rays production cross sections by several orders of magnitude. The role of electron capture and possible mechanisms responsible for these effects are discussed.

Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV-28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum.

PubMed

Tantau, L J; Chantler, C T; Bourke, J D; Islam, M T; Payne, A T; Rae, N A; Tran, C Q

2015-07-08

We use the x-ray extended range technique (XERT) to experimentally determine the mass attenuation coefficient of silver in the x-ray energy range 11 kev-28 kev including the silver K absorption edge. The results are accurate to better than 0.1%, permitting critical tests of atomic and solid state theory. This is one of the most accurate demonstrations of cross-platform accuracy in synchrotron studies thus far. We derive the mass absorption coefficients and the imaginary component of the form factor over this range. We apply conventional XAFS analytic techniques, extended to include error propagation and uncertainty, yielding bond lengths accurate to approximately 0.24% and thermal Debye-Waller parameters accurate to 30%. We then introduce the FDMX technique for accurate analysis of such data across the full XAFS spectrum, built on full-potential theory, yielding a bond length accuracy of order 0.1% and the demonstration that a single Debye parameter is inadequate and inconsistent across the XAFS range. Two effective Debye-Waller parameters are determined: a high-energy value based on the highly-correlated motion of bonded atoms (σ(DW) = 0.1413(21) Å), and an uncorrelated bulk value (σ(DW) = 0.1766(9) Å) in good agreement with that derived from (room-temperature) crystallography.

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.

PubMed

Arcisauskaite, Vaida; Melo, Juan I; Hemmingsen, Lars; Sauer, Stephan P A

2011-07-28

We investigate the importance of relativistic effects on NMR shielding constants and chemical shifts of linear HgL(2) (L = Cl, Br, I, CH(3)) compounds using three different relativistic methods: the fully relativistic four-component approach and the two-component approximations, linear response elimination of small component (LR-ESC) and zeroth-order regular approximation (ZORA). LR-ESC reproduces successfully the four-component results for the C shielding constant in Hg(CH(3))(2) within 6 ppm, but fails to reproduce the Hg shielding constants and chemical shifts. The latter is mainly due to an underestimation of the change in spin-orbit contribution. Even though ZORA underestimates the absolute Hg NMR shielding constants by ∼2100 ppm, the differences between Hg chemical shift values obtained using ZORA and the four-component approach without spin-density contribution to the exchange-correlation (XC) kernel are less than 60 ppm for all compounds using three different functionals, BP86, B3LYP, and PBE0. However, larger deviations (up to 366 ppm) occur for Hg chemical shifts in HgBr(2) and HgI(2) when ZORA results are compared with four-component calculations with non-collinear spin-density contribution to the XC kernel. For the ZORA calculations it is necessary to use large basis sets (QZ4P) and the TZ2P basis set may give errors of ∼500 ppm for the Hg chemical shifts, despite deceivingly good agreement with experimental data. A Gaussian nucleus model for the Coulomb potential reduces the Hg shielding constants by ∼100-500 ppm and the Hg chemical shifts by 1-143 ppm compared to the point nucleus model depending on the atomic number Z of the coordinating atom and the level of theory. The effect on the shielding constants of the lighter nuclei (C, Cl, Br, I) is, however, negligible. © 2011 American Institute of Physics

Cation–Anion Interactions within the Nucleic Acid Ion Atmosphere Revealed by Ion Counting

PubMed Central

Gebala, Magdalena; Giambasu, George M.; Lipfert, Jan; Bisaria, Namita; Bonilla, Steve; Li, Guangchao; York, Darrin M.; Herschlag, Daniel

2016-01-01

The ion atmosphere is a critical structural, dynamic, and energetic component of nucleic acids that profoundly affects their interactions with proteins and ligands. Experimental methods that “count” the number of ions thermodynamically associated with the ion atmosphere allow dissection of energetic properties of the ion atmosphere, and thus provide direct comparison to theoretical results. Previous experiments have focused primarily on the cations that are attracted to nucleic acid polyanions, but have also showed that anions are excluded from the ion atmosphere. Herein, we have systematically explored the properties of anion exclusion, testing the zeroth-order model that anions of different identity are equally excluded due to electrostatic repulsion. Using a series of monovalent salts, we find, surprisingly, that the extent of anion exclusion and cation inclusion significantly depends on salt identity. The differences are prominent at higher concentrations and mirror trends in mean activity coefficients of the electrolyte solutions. Salts with lower activity coefficients exhibit greater accumulation of both cations and anions within the ion atmosphere, strongly suggesting that cation–anion correlation effects are present in the ion atmosphere and need to be accounted for to understand electrostatic interactions of nucleic acids. To test whether the effects of cation–anion correlations extend to nucleic acid kinetics and thermodynamics, we followed the folding of P4–P6, a domain of the Tetrahymena group I ribozyme, via single-molecule fluorescence resonance energy transfer in solutions with different salts. Solutions of identical concentration but lower activity gave slower and less favorable folding. Our results reveal hitherto unknown properties of the ion atmosphere and suggest possible roles of oriented ion pairs or anion-bridged cations in the ion atmosphere for electrolyte solutions of salts with reduced activity. Consideration of these new results leads to a reevaluation of the strengths and limitations of Poisson–Boltzmann theory and highlights the need for next-generation atomic-level models of the ion atmosphere. PMID:26517731

Thin Disk Accretion in the Magnetically-Arrested State

NASA Astrophysics Data System (ADS)

Avara, Mark J.; McKinney, Jonathan; Reynolds, Christopher S.

2016-01-01

Shakura-Sunyaev thin disk theory is fundamental to black hole astrophysics. Though applications of the theory are wide-spread and powerful tools for explaining observations, such as Soltan's argument using quasar power, broadened iron line measurements, continuum fitting, and recently reverberation mapping, a significant large-scale magnetic field causes substantial deviations from standard thin disk behavior. We have used fully 3D general relativistic MHD simulations with cooling to explore the thin (H/R~0.1) magnetically arrested disk (MAD) state and quantify these deviations. This work demonstrates that accumulation of large-scale magnetic flux into the MAD state is possible, and then extends prior numerical studies of thicker disks, allowing us to measure how jet power scales with the disk state, providing a natural explanation of phenomena like jet quenching in the high-soft state of X-ray binaries. We have also simulated thin MAD disks with a misaligned black hole spin axis in order to understand further deviations from thin disk theory that may significantly affect observations.

A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations

NASA Astrophysics Data System (ADS)

Altürk, Sümeyye; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf; Şahin, Onur

2016-11-01

A cobalt(II) complex of 6-methylpicolinic acid, [Co(6-Mepic)2(H2O)2]·2H2O, was prepared and fully determined by single crystal X-ray crystal structure analysis as well as FT-IR, FT-Raman. UV-vis spectra were recorded within different solvents, to illustrate electronic transitions and molecular charge transfer within complex 1. The coordination sphere of complex 1 is a distorted octahedron according to single crystal X-ray results. Moreover, DFT (density functional theory) calculations with HSEH1PBE/6-311 G(d,p) level were carried out to back up the experimental results, and form base for future work in advanced level. Hyperconjugative interactions, intramolecular charge transfer (ICT), molecular stability and bond strength were researched by the using natural bond orbital (NBO) analysis. X-ray and NBO analysis results demonsrate that O-H···O hydrogen bonds between the water molecules and carboxylate oxygen atoms form a 2D supramolecular network, and also adjacent 2D networks connected by C-H···π and π···π interactions to form a 3D supramolecular network. Additionally, the second- and third-order nonlinear optical parameters of complex 1 were computed at DFT/HSEH1PBE/6-311 G(d,p) level. The refractive index (n) was calculated by using the Lorentz-Lorenz equation in order to investigate polarization behavior of complex 1 in different solvent polarities. The first-order static hyperpolarizability (β) value is found to be lower than pNA value because of the inversion symmetry around Co (II). But the second-order static hyperpolarizability (γ) value is 2.45 times greater than pNA value (15×10-30 esu). According to these results, Co(II) complex can be considered as a candidate to NLO material. Lastly molecular electrostatic potential (MEP), frontier molecular orbital energies and related molecular parameters for complex 1 were evaluated.

Multiwavelength observations of unidentified high energy gamma ray sources

NASA Technical Reports Server (NTRS)

Halpern, Jules P.

1993-01-01

As was the case for COS B, the majority of high-energy (greater than 100 MeV) gamma-ray sources detected by the EGRET instrument on GRO are not immediately identifiable with cataloged objects at other wavelengths. These persistent gamma-ray sources are, next to the gamma-ray bursts, the least understood objects in the universe. Even a rudimentary understanding of their nature awaits identifications and follow-up work at other wavelengths to tell us what they are. The as yet unidentified sources are potentially the most interesting, since they may represent unrecognized new classes of astronomical objects, such as radio-quiet pulsars or new types of active galactic nuclei (AGN's). This two-year investigation is intended to support the analysis, correlation, and theoretical interpretation of data that we are obtaining at x ray, optical, and radio wavelengths in order to render the gamma-ray data interpretable. According to plan, in the first year concentration was on the identification and study of Geminga. The second year will be devoted to studies of similar unidentified gamma-ray sources which will become available in the first EGRET catalogs. The results obtained so far are presented in the two papers which are reproduced in the Appendix. In these papers, we discuss the pulse profiles of Geminga, the geometry and efficiency of the magnetospheric accelerator, the distance to Geminga, the implications for theories of polar cap heating, the effect of the magnetic field on the surface emission and environment of the neutron star, and possible interpretations of a radio-quiet Geminga. The implications of the other gamma-ray pulsars which were discovered to have high gamma-ray efficiency are also discussed, and the remaining unidentified COS B sources are attributed to a population of efficient gamma-ray sources, some of which may be radio quiet.

Peripatetic and Euclidean theories of the visual ray.

PubMed

Jones, A

1994-01-01

The visual ray of Euclid's Optica is endowed with properties that reveal the concept to be an abstraction of a specific physical account of vision. The evolution of a physical theory of vision compatible with the Euclidean model can be traced in Peripatetic writings of the late fourth and third centuries B.C.

Constraints on relativity violations from gamma-ray bursts.

PubMed

Kostelecký, V Alan; Mewes, Matthew

2013-05-17

Tiny violations of the Lorentz symmetry of relativity and the associated discrete CPT symmetry could emerge in a consistent theory of quantum gravity such as string theory. Recent evidence for linear polarization in gamma-ray bursts improves existing sensitivities to Lorentz and CPT violation involving photons by factors ranging from ten to a million.

On the validation of seismic imaging methods: Finite frequency or ray theory?

DOE PAGES

Maceira, Monica; Larmat, Carene; Porritt, Robert W.; ...

2015-01-23

We investigate the merits of the more recently developed finite-frequency approach to tomography against the more traditional and approximate ray theoretical approach for state of the art seismic models developed for western North America. To this end, we employ the spectral element method to assess the agreement between observations on real data and measurements made on synthetic seismograms predicted by the models under consideration. We check for phase delay agreement as well as waveform cross-correlation values. Based on statistical analyses on S wave phase delay measurements, finite frequency shows an improvement over ray theory. Random sampling using cross-correlation values identifiesmore » regions where synthetic seismograms computed with ray theory and finite-frequency models differ the most. Our study suggests that finite-frequency approaches to seismic imaging exhibit measurable improvement for pronounced low-velocity anomalies such as mantle plumes.« less

Electronic Structure of the Organic Semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from Soft X-ray Spectroscopies and Density Functional Theory Calculations

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

DeMasi, A.; Piper, L; Zhang, Y

2008-01-01

The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studiesmore » and the present data reveal the presence of clear photon-induced damage in the former.« less

The basis for cosmic ray feedback: Written on the wind

PubMed Central

Zweibel, Ellen G.

2017-01-01

Star formation and supermassive black hole growth in galaxies appear to be self-limiting. The mechanisms for self-regulation are known as feedback. Cosmic rays, the relativistic particle component of interstellar and intergalactic plasma, are among the agents of feedback. Because cosmic rays are virtually collisionless in the plasma environments of interest, their interaction with the ambient medium is primarily mediated by large scale magnetic fields and kinetic scale plasma waves. Because kinetic scales are much smaller than global scales, this interaction is most conveniently described by fluid models. In this paper, I discuss the kinetic theory and the classical theory of cosmic ray hydrodynamics (CCRH) which follows from assuming cosmic rays interact only with self-excited waves. I generalize CCRH to generalized cosmic ray hydrodynamics, which accommodates interactions with extrinsic turbulence, present examples of cosmic ray feedback, and assess where progress is needed. PMID:28579734

The basis for cosmic ray feedback: Written on the wind

NASA Astrophysics Data System (ADS)

Zweibel, Ellen G.

2017-05-01

Star formation and supermassive black hole growth in galaxies appear to be self-limiting. The mechanisms for self-regulation are known as feedback. Cosmic rays, the relativistic particle component of interstellar and intergalactic plasma, are among the agents of feedback. Because cosmic rays are virtually collisionless in the plasma environments of interest, their interaction with the ambient medium is primarily mediated by large scale magnetic fields and kinetic scale plasma waves. Because kinetic scales are much smaller than global scales, this interaction is most conveniently described by fluid models. In this paper, I discuss the kinetic theory and the classical theory of cosmic ray hydrodynamics (CCRH) which follows from assuming cosmic rays interact only with self-excited waves. I generalize CCRH to generalized cosmic ray hydrodynamics, which accommodates interactions with extrinsic turbulence, present examples of cosmic ray feedback, and assess where progress is needed.

The basis for cosmic ray feedback: Written on the wind.

PubMed

Zweibel, Ellen G

2017-05-01

Star formation and supermassive black hole growth in galaxies appear to be self-limiting. The mechanisms for self-regulation are known as feedback . Cosmic rays, the relativistic particle component of interstellar and intergalactic plasma, are among the agents of feedback. Because cosmic rays are virtually collisionless in the plasma environments of interest, their interaction with the ambient medium is primarily mediated by large scale magnetic fields and kinetic scale plasma waves. Because kinetic scales are much smaller than global scales, this interaction is most conveniently described by fluid models. In this paper, I discuss the kinetic theory and the classical theory of cosmic ray hydrodynamics (CCRH) which follows from assuming cosmic rays interact only with self-excited waves. I generalize CCRH to generalized cosmic ray hydrodynamics, which accommodates interactions with extrinsic turbulence, present examples of cosmic ray feedback, and assess where progress is needed.

On the inscription of period and half-period surface relief gratings in azobenzene-functionalized polymers.

PubMed

Sobolewska, Anna; Miniewicz, Andrzej

2008-04-17

Laser-light-induced surface relief grating inscription was carried out in the newly synthesized azobenzene-functionalized poly(amide-imide)s having the same main- and side-chain structures but different substituents in the azobenzene groups. The gratings were inscribed employing the two-wave mixing technique with linearly polarized laser beams. Three different polarization configurations were used: s-s, p-p, and s-p. The relatively deep surface relief gratings of period Lambda were formed for the case of s-s and p-p polarizations, whereas the s-p inscription resulted in the half-period grating (Lambda/2) with the weak surface modulation. The origin of the formation of Lambda/2 structure for s-p configuration results from the interference between zeroth- and first-order beams scattered on the polarization refractive index grating and having the same polarization. On the basis of this idea, we presented the simple kinetic model predicting and modeling the half-period grating formation with its temporal evolution. The proposed model is consistent with the experimental findings.

Computation of Temperature-Dependent Legendre Moments of a Double-Differential Elastic Cross Section

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

Arbanas, Goran; Dunn, Michael E; Larson, Nancy M

2011-01-01

A general expression for temperature-dependent Legendre moments of a double-differential elastic scattering cross section was derived by Ouisloumen and Sanchez [Nucl. Sci. Eng. 107, 189-200 (1991)]. Attempts to compute this expression are hindered by the three-fold nested integral, limiting their practical application to just the zeroth Legendre moment of an isotropic scattering. It is shown that the two innermost integrals could be evaluated analytically to all orders of Legendre moments, and for anisotropic scattering, by a recursive application of the integration by parts method. For this method to work, the anisotropic angular distribution in the center of mass is expressedmore » as an expansion in Legendre polynomials. The first several Legendre moments of elastic scattering of neutrons on U-238 are computed at T=1000 K at incoming energy 6.5 eV for isotropic scattering in the center of mass frame. Legendre moments of the anisotropic angular distribution given via Blatt-Biedenharn coefficients are computed at ~1 keV. The results are in agreement with those computed by the Monte Carlo method.« less

A Compact Via-free Composite Right/Left Handed Low-pass Filter with Improved Selectivity

NASA Astrophysics Data System (ADS)

Kumar, Ashish; Choudhary, Dilip Kumar; Chaudhary, Raghvendra Kumar

2017-07-01

In this paper, a compact via-free low pass filter is designed based on composite right/left handed (CRLH) concept. The structure uses open ended concept. Rectangular slots are etched on signal transmission line (TL) to suppress the spurious band without altering the performance and size of filter. The filter is designed for low pass frequency band with cut-off frequency of 3.5 GHz. The proposed metamaterial structure has several prominent advantages in term of selectivity up to 34 dB/GHz and compactness with average insertion loss less than 0.4 dB. It has multiple applications in wireless communication (such as GSM900, global navigation satellite system (1.559-1.610 GHz), GSM1800, WLAN/WiFi (2.4-2.49 GHz) and WiMAX (2.5-2.69 GHz)). The design parameters have been measured and compared with the simulated results and found excellent agreement. The electrical size of proposed filter is 0.14λ0× 0.11λ0 (where λ0 is free space wavelength at zeroth order resonance (ZOR) frequency 2.7 GHz).

IMAGE: A Design Integration Framework Applied to the High Speed Civil Transport

NASA Technical Reports Server (NTRS)

Hale, Mark A.; Craig, James I.

1993-01-01

Effective design of the High Speed Civil Transport requires the systematic application of design resources throughout a product's life-cycle. Information obtained from the use of these resources is used for the decision-making processes of Concurrent Engineering. Integrated computing environments facilitate the acquisition, organization, and use of required information. State-of-the-art computing technologies provide the basis for the Intelligent Multi-disciplinary Aircraft Generation Environment (IMAGE) described in this paper. IMAGE builds upon existing agent technologies by adding a new component called a model. With the addition of a model, the agent can provide accountable resource utilization in the presence of increasing design fidelity. The development of a zeroth-order agent is used to illustrate agent fundamentals. Using a CATIA(TM)-based agent from previous work, a High Speed Civil Transport visualization system linking CATIA, FLOPS, and ASTROS will be shown. These examples illustrate the important role of the agent technologies used to implement IMAGE, and together they demonstrate that IMAGE can provide an integrated computing environment for the design of the High Speed Civil Transport.

On the nonlinear variation of dc conductivity with dielectric relaxation time

NASA Astrophysics Data System (ADS)

Johari, G. P.; Andersson, Ove

2006-09-01

The long-known observations that dc conductivity σdc of an ultraviscous liquid varies nonlinearly with the dielectric relaxation time τ, and the slope of the logσdc against logτ plot deviates from -1 are currently seen as two of the violations of the Debye-Stokes-Einstein equation. Here we provide a formalism using a zeroth order Bjerrum description for ion association to show that in addition to its variation with temperature T and pressure P, impurity ion population varies with a liquid's equilibrium dielectric permittivity. Inclusion of this electrostatic effect modifies the Debye-Stokes-Einstein equation to log(σdcτ )=constant+logα, where α is the T and P-dependent degree of ionic dissociation of an electrolytic impurity. Variation of a liquid's shear modulus with T and P would add to the nonlinearity of σdc-τ relation, as would a nonequivalence of the shear and dielectric relaxation times, proton transfer along the hydrogen bonds, or occurrence of another chemical process. This is illustrated by using the data for ultraviscous acetaminophen-aspirin liquid.

Seabed roughness parameters from joint backscatter and reflection inversion at the Malta Plateau.

PubMed

Steininger, Gavin; Holland, Charles W; Dosso, Stan E; Dettmer, Jan

2013-09-01

This paper presents estimates of seabed roughness and geoacoustic parameters and uncertainties on the Malta Plateau, Mediterranean Sea, by joint Bayesian inversion of mono-static backscatter and spherical wave reflection-coefficient data. The data are modeled using homogeneous fluid sediment layers overlying an elastic basement. The scattering model assumes a randomly rough water-sediment interface with a von Karman roughness power spectrum. Scattering and reflection data are inverted simultaneously using a population of interacting Markov chains to sample roughness and geoacoustic parameters as well as residual error parameters. Trans-dimensional sampling is applied to treat the number of sediment layers and the order (zeroth or first) of an autoregressive error model (to represent potential residual correlation) as unknowns. Results are considered in terms of marginal posterior probability profiles and distributions, which quantify the effective data information content to resolve scattering/geoacoustic structure. Results indicate well-defined scattering (roughness) parameters in good agreement with existing measurements, and a multi-layer sediment profile over a high-speed (elastic) basement, consistent with independent knowledge of sand layers over limestone.

Polyad breaking phenomenon associated with a local-to-normal mode transition and suitability to estimate force constants

NASA Astrophysics Data System (ADS)

Bermúdez-Montaña, M.; Lemus, R.; Castaños, O.

2017-12-01

In a system of two interacting harmonic oscillators a local-to-normal mode transition is manifested as a polyad breaking phenomenon. This phenomenon is associated with the suitability to estimate zeroth-order force constants in the framework of a local mode description. This transition is also exhibited in two interacting Morse oscillators. To study this case, an appropriate parameterisation going from a molecule with local mode behaviour (H2O) to a molecule presenting a normal mode behaviour (CO2) is introduced. Concepts from quantum mechanics like fidelity, entropy and probability density, as well from nonlinear classical mechanics like Poincaré sections are used to detect the transition region. It is found that fidelity and entropy are sensitive complementary properties to detect the local-to-normal transition. Poincaré sections allow the local-to-normal transition to be detected through the appearance of chaos as a consequence of the polyad breaking phenomenon. In addition, two kinds of avoided energy crossings are identified in accordance with the different regions of the spectrum.

Gravitational potential energy of the earth: A spherical harmonic approach

NASA Technical Reports Server (NTRS)

Rubincam, D. P.

1977-01-01

A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic equation agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the mantle and crust of -2.77 x 10 to the twenty-ninth power ergs, an order of magnitude. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the twentieth power poises is found by assuming the total geothermal flux is due to viscous dissipation. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at one per cent efficiency, then the viscosity is ten to the twenty second power poises, a number preferred by some as the viscosity of the mantle.

Remarkable Stability of Charge Density Wave Order in La 1.875Ba 0.125CuO 4

DOE PAGES

Chen, X. M.; Thampy, V.; Mazzoli, C.; ...

2016-10-11

The occurrence of charge-density-wave (CDW) order in underdoped cuprates is now well established, although the precise nature of the CDW and its relationship with superconductivity is not. Theoretical proposals include contrasting ideas such as that pairing may be driven by CDW uctuations or that static CDWs may intertwine with a spatially-modulated superconducting wave function. We test the dynamics of CDW order in La 1.875Ba 0.125CuO 4 by using x-ray photon correlation spectroscopy (XPCS) at the CDW wave vector, detected resonantly at the Cu L 3-edge. We nd that the CDW domains are strikingly static, with no evidence of signi cantmore » uctuations up to 2 3/4 hours. We discuss the implications of these results for some of the competing theories.« less

Synthesis of a polar ordered oxynitride perovskite

NASA Astrophysics Data System (ADS)

Vadapoo, Rajasekarakumar; Ahart, Muhtar; Somayazulu, Maddury; Holtgrewe, Nicholas; Meng, Yue; Konopkova, Zuzana; Hemley, Russell J.; Cohen, R. E.

2017-06-01

For decades, numerous attempts have been made to produce polar oxynitride perovskites, where some of the oxygen is replaced by nitrogen, but a polar ordered oxynitride has never been demonstrated. Caracas and Cohen [Appl. Phys. Lett. 91, 092902 (2007), 10.1063/1.2776370] studied possible ordered polar oxynitrides within density-functional theory (DFT) and found a few candidates that were predicted to be insulating and at least metastable. YSi O2N stood out with huge predicted polarization and nonlinear optic coefficients. In this study, we demonstrate the synthesis of perovskite-structured YSi O2N by using a combination of a diamond-anvil cell and in situ laser-heating techniques. Subsequent in situ x-ray diffraction, second-harmonic generation, and Raman-scattering measurements confirm that it is polar and a strong nonlinear optical material, with structure and properties similar to those predicted by DFT.

Synthesis of a polar ordered oxynitride perovskite

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

Vadapoo, Rajasekarakumar; Ahart, Muhtar; Somayazulu, Maddury

For decades, numerous attempts have been made to produce polar oxynitride perovskites, where some of the oxygen is replaced by nitrogen, but a polar ordered oxynitride has never been demonstrated. Caracas and Cohen [Appl. Phys. Lett. 91, 092902 (2007)] studied possible ordered polar oxynitrides within density-functional theory (DFT) and found a few candidates that were predicted to be insulating and at least metastable. YSi O 2 N stood out with huge predicted polarization and nonlinear optic coefficients. In this study, we demonstrate the synthesis of perovskite-structured YSi O 2 N by using a combination of a diamond-anvil cell and inmore » situ laser-heating techniques. Subsequent in situ x-ray diffraction, second-harmonic generation, and Raman-scattering measurements confirm that it is polar and a strong nonlinear optical material, with structure and properties similar to those predicted by DFT.« less

Heavy ion track-structure calculations for radial dose in arbitrary materials

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Katz, Robert; Wilson, John W.; Dubey, Rajendra R.

1995-01-01

The delta-ray theory of track structure is compared with experimental data for the radial dose from heavy ion irradiation. The effects of electron transmission and the angular dependence of secondary electron ejection are included in the calculations. Several empirical formulas for electron range and energy are compared in a wide variety of materials in order to extend the application of the track-structure theory. The model of Rudd for the secondary electron-spectrum in proton collisions, which is based on a modified classical kinematics binary encounter model at high energies and a molecular promotion model at low energies, is employed. For heavier projectiles, the secondary electron spectrum is found by scaling the effective charge. Radial dose calculations for carbon, water, silicon, and gold are discussed. The theoretical data agreed well with the experimental data.

Lorentz Invariance Violation effects on UHECR propagation: A geometrized approach

NASA Astrophysics Data System (ADS)

Torri, Marco Danilo Claudio; Bertini, Stefano; Giammarchi, Marco; Miramonti, Lino

2018-06-01

We explore the possibility to geometrize the interaction of massive fermions with the quantum structure of space-time, trying to create a theoretical background, in order to explain what some recent experimental results seem to implicate on the propagation of Ultra High Energy Cosmic Rays (UHECR). We will investigate part of the phenomenological implications of this approach on the predicted effect of the UHECR suppression, in fact recent evidences seem to involve the modification of the GZK cut-off phenomenon. The search for an effective theory, which can explain this physical effect, is based on Lorentz Invariance Violation (LIV), which is introduced via Modified Dispersion Relations (MDRs). Furthermore we illustrate that this perspective implies a more general geometry of space-time than the usual Riemannian one, indicating, for example, the opportunity to resort to Finsler theory.

Advanced statistical energy analysis

NASA Astrophysics Data System (ADS)

Heron, K. H.

1994-09-01

A high-frequency theory (advanced statistical energy analysis (ASEA)) is developed which takes account of the mechanism of tunnelling and uses a ray theory approach to track the power flowing around a plate or a beam network and then uses statistical energy analysis (SEA) to take care of any residual power. ASEA divides the energy of each sub-system into energy that is freely available for transfer to other sub-systems and energy that is fixed within the sub-systems that are physically separate and can be interpreted as a series of mathematical models, the first of which is identical to standard SEA and subsequent higher order models are convergent on an accurate prediction. Using a structural assembly of six rods as an example, ASEA is shown to converge onto the exact results while SEA is shown to overpredict by up to 60 dB.