Conformational dependence of a protein kinase phosphate transfer reaction.

PubMed

Henkelman, Graeme; LaBute, Montiago X; Tung, Chang-Shung; Fenimore, P W; McMahon, Benjamin H

2005-10-25

Atomic motions and energetics for a phosphate transfer reaction catalyzed by the cAMP-dependent protein kinase are calculated by plane-wave density functional theory, starting from structures of proteins crystallized in both the reactant conformation (RC) and the transition-state conformation (TC). In TC, we calculate that the reactants and products are nearly isoenergetic with a 20-kJ/mol barrier, whereas phosphate transfer is unfavorable by 120 kJ/mol in the RC, with an even higher barrier. With the protein in TC, the motions involved in reaction are small, with only P(gamma) and the catalytic proton moving >0.5 A. Examination of the structures reveals that in the RC the active site cleft is not completely closed and there is insufficient space for the phosphorylated serine residue in the product state. Together, these observations imply that the phosphate transfer reaction occurs rapidly and reversibly in a particular conformation of the protein, and that the reaction can be gated by changes of a few tenths of an angstrom in the catalytic site.

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

NASA Astrophysics Data System (ADS)

Strubbe, David A.

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

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

PubMed

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

1980-01-01

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

Bianchi class B spacetimes with electromagnetic fields

NASA Astrophysics Data System (ADS)

Yamamoto, Kei

2012-02-01

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

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

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

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

Direct pair production in heavy-ion--atom collisions

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

Anholt, R.; Jakubassa-Amundsen, D.H.; Amundsen, P.A.

1983-02-01

Direct pair production in approx.5-MeV/amu heavy-ion--atom collisions with uranium target atoms is calculated with the plane-wave Born approximation and the semiclassical approximation. Briggs's approximation is used to obtain the electron and positron wave functions. Since pair production involves high momentum transfer q from the moving projectile to the vacuum, use is made of a high-q approximation to greatly simplify the numerical computations. Coulomb deflection of the projectile, the effect of finite nuclear size on the elec- tronic wave functions, and the energy loss by the projectile exciting the pair are all taken into account in these calculations.

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

NASA Astrophysics Data System (ADS)

Zapata, Oswaldo

2005-10-01

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

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

PubMed

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

2013-04-01

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

Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

NASA Astrophysics Data System (ADS)

Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

2014-03-01

While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

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

NASA Astrophysics Data System (ADS)

Oda, Tatsuki; Obata, Masao

2018-06-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

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

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

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

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

PubMed

Čársky, Petr; Čurík, Roman; Varga, Štefan

2012-03-21

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

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Pseudopotential plane-wave calculation of the structural properties of yttrium

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

Wang, Y.; Chou, M.Y.

1991-11-01

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

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

PubMed

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

2009-04-27

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

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

NASA Astrophysics Data System (ADS)

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

2015-09-01

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

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

PubMed

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

2015-09-14

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

Scaled plane-wave Born cross sections for atoms and molecules

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

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

PubMed

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

2018-05-01

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

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

PubMed

Cartwright, Natalie A

2011-12-01

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

Plane-Wave DFT Methods for Chemistry

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

Bylaska, Eric J.

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

Virtual plane-wave imaging via Marchenko redatuming

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Parallelization of the FLAPW method and comparison with the PPW method

NASA Astrophysics Data System (ADS)

Canning, Andrew; Mannstadt, Wolfgang; Freeman, Arthur

2000-03-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining electronic and magnetic properties of crystals and surfaces. In the past the FLAPW method has been limited to systems of about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell running on up to 512 processors on a Cray T3E parallel supercomputer. Some results will also be presented on a comparison of the plane-wave pseudopotential method and the FLAPW method on large systems.

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

PubMed Central

Yoshimura, Jun-ichi

2015-01-01

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

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

PubMed

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

2013-04-10

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

Scaling of plane-wave functions in statistically optimized near-field acoustic holography.

PubMed

Hald, Jørgen

2014-11-01

Statistically Optimized Near-field Acoustic Holography (SONAH) is a Patch Holography method, meaning that it can be applied in cases where the measurement area covers only part of the source surface. The method performs projections directly in the spatial domain, avoiding the use of spatial discrete Fourier transforms and the associated errors. First, an inverse problem is solved using regularization. For each calculation point a multiplication must then be performed with two transfer vectors--one to get the sound pressure and the other to get the particle velocity. Considering SONAH based on sound pressure measurements, existing derivations consider only pressure reconstruction when setting up the inverse problem, so the evanescent wave amplification associated with the calculation of particle velocity is not taken into account in the regularized solution of the inverse problem. The present paper introduces a scaling of the applied plane wave functions that takes the amplification into account, and it is shown that the previously published virtual source-plane retraction has almost the same effect. The effectiveness of the different solutions is verified through a set of simulated measurements.

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

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

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

2015-09-14

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

How to precisely measure the volume velocity transfer function of physical vocal tract models by external excitation

PubMed Central

Mainka, Alexander; Kürbis, Steffen; Birkholz, Peter

2018-01-01

Recently, 3D printing has been increasingly used to create physical models of the vocal tract with geometries obtained from magnetic resonance imaging. These printed models allow measuring the vocal tract transfer function, which is not reliably possible in vivo for the vocal tract of living humans. The transfer functions enable the detailed examination of the acoustic effects of specific articulatory strategies in speaking and singing, and the validation of acoustic plane-wave models for realistic vocal tract geometries in articulatory speech synthesis. To measure the acoustic transfer function of 3D-printed models, two techniques have been described: (1) excitation of the models with a broadband sound source at the glottis and measurement of the sound pressure radiated from the lips, and (2) excitation of the models with an external source in front of the lips and measurement of the sound pressure inside the models at the glottal end. The former method is more frequently used and more intuitive due to its similarity to speech production. However, the latter method avoids the intricate problem of constructing a suitable broadband glottal source and is therefore more effective. It has been shown to yield a transfer function similar, but not exactly equal to the volume velocity transfer function between the glottis and the lips, which is usually used to characterize vocal tract acoustics. Here, we revisit this method and show both, theoretically and experimentally, how it can be extended to yield the precise volume velocity transfer function of the vocal tract. PMID:29543829

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

NASA Astrophysics Data System (ADS)

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

2013-11-01

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

Angular coherence in ultrasound imaging: Theory and applications

PubMed Central

Li, You Leo; Dahl, Jeremy J.

2017-01-01

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

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

DOE PAGES

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

2015-05-28

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

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

NASA Astrophysics Data System (ADS)

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

2002-08-01

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

On the relevance of source effects in geomagnetic pulsations for induction soundings

NASA Astrophysics Data System (ADS)

Neska, Anne; Tadeusz Reda, Jan; Leszek Neska, Mariusz; Petrovich Sumaruk, Yuri

2018-03-01

This study is an attempt to close a gap between recent research on geomagnetic pulsations and their usage as source signals in electromagnetic induction soundings (i.e., magnetotellurics, geomagnetic depth sounding, and magnetovariational sounding). The plane-wave assumption as a precondition for the proper performance of these methods is partly violated by the local nature of field line resonances which cause a considerable portion of pulsations at mid latitudes. It is demonstrated that and explained why in spite of this, the application of remote reference stations in quasi-global distances for the suppression of local correlated-noise effects in induction arrows is possible in the geomagnetic pulsation range. The important role of upstream waves and of the magnetic equatorial region for such applications is emphasized. Furthermore, the principal difference between application of reference stations for local transfer functions (which result in sounding curves and induction arrows) and for inter-station transfer functions is considered. The preconditions for the latter are much stricter than for the former. Hence a failure to estimate an inter-station transfer function to be interpreted in terms of electromagnetic induction, e.g., because of field line resonances, does not necessarily prohibit use of the station pair for a remote reference estimation of the impedance tensor.

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

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

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

2016-11-15

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

Viscoelastic property identification from waveform reconstruction

NASA Astrophysics Data System (ADS)

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

2002-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-11-01

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

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

NASA Astrophysics Data System (ADS)

Torreão, José R. A.

2016-02-01

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

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

PubMed

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

2016-07-21

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

The stability boundary of group-III transition metal diboride ScB 2 (0 0 0 1) surfaces

NASA Astrophysics Data System (ADS)

Zhao, Hui; Qin, Na

2012-01-01

Experimental observations and theoretical investigations exhibit that a group-IV(V) transition metal diboride (0 0 0 1) surface is terminated with a 1 × 1 TM(B) layer. As to a group-III transition metal diboride, we have investigated the stability boundary of ScB2 (0 0 0 1) surfaces using first principles total energy plane-wave pseudopotential method based on density functional theory. The Mulliken charge population analysis shows that Sc atoms in the second layer cannot provide B atoms in the first layer with sufficient electrons to form a complete graphene-like boron layer. We also found that the charge transfer between the first and the second layer for the B-terminated surface is more than that for Sc-terminated surface. It elucidates the reason that the outermost interlayer spacing contract more strongly in the B-terminated surface than in the Sc-terminated surface. The surface energies of both terminated ScB2 (0 0 0 1) surfaces as a function of the chemical potential of B are also calculated to check the relative stability of the two surface structures.

Electronic Structure Methods Based on Density Functional Theory

DTIC Science & Technology

2010-01-01

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

Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0).

PubMed

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti

2015-12-15

We assess the consequences of the interface model-embedded-cluster or periodic-slab model-on the ability of DFT calculations to describe charge transfer (CT) in a particularly challenging case where periodic-slab calculations indicate a delocalized charge-transfer state. Our example is Cu atom adsorption on ZnO(10(1)0), and in fact the periodic slab calculations indicate three types of CT depending on the adsorption site: full CT, partial CT, and no CT. Interestingly, when full CT occurs in the periodic calculations, the calculated Cu atom adsorption energy depends on the underlying ZnO substrate supercell size, since when the electron enters the ZnO it delocalizes over as many atoms as possible. In the embedded-cluster calculations, the electron transferred to the ZnO delocalizes over the entire cluster region, and as a result the calculated Cu atom adsorption energy does not agree with the value obtained using a large periodic supercell, but instead to the adsorption energy obtained for a periodic supercell of roughly the same size as the embedded cluster. Different density functionals (of GGA and hybrid types) and basis sets (local atom-centered and plane-waves) were assessed, and we show that embedded clusters can be used to model Cu adsorption on ZnO(10(1)0), as long as care is taken to account for the effects of CT. © 2015 Wiley Periodicals, Inc.

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

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

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

2005-03-15

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Rayleigh scattering of twisted light by hydrogenlike ions

NASA Astrophysics Data System (ADS)

Peshkov, A. A.; Volotka, A. V.; Surzhykov, A.; Fritzsche, S.

2018-02-01

The elastic Rayleigh scattering of twisted light and, in particular, the polarization (transfer) of the scattered photons have been analyzed within the framework of second-order perturbation theory and Dirac's relativistic equation. Special attention was paid hereby to the scattering on three different atomic targets: single atoms, a mesoscopic (small) target, and a macroscopic (large) target, which are all centered with regard to the beam axis. Detailed calculations of the polarization Stokes parameters were performed for C5 + ions and for twisted Bessel beams. It is shown that the polarization of scattered photons is sensitive to the size of an atomic target and to the helicity, the opening angle, and the projection of the total angular momentum of the incident Bessel beam. These computations indicate more that the Stokes parameters of the (Rayleigh) scattered twisted light may significantly differ from their behavior for an incident plane-wave radiation.

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

PubMed

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

2015-03-01

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

40 MHz high-frequency ultrafast ultrasound imaging.

PubMed

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

2017-06-01

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

Performance evaluation of a bigrating as a beam splitter.

PubMed

Hwang, R B; Peng, S T

1997-04-01

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

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

DOE PAGES

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

2016-04-21

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

Multilayer Volume Holographic Optical Memory

NASA Technical Reports Server (NTRS)

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

1998-01-01

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

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

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Brus, Jiří

2016-12-01

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

Quasiparticle properties of DNA bases from GW calculations in a Wannier basis

NASA Astrophysics Data System (ADS)

Qian, Xiaofeng; Marzari, Nicola; Umari, Paolo

2009-03-01

The quasiparticle GW-Wannier (GWW) approach [1] has been recently developed to overcome the size limitations of conventional planewave GW calculations. By taking advantage of the localization properties of the maximally-localized Wannier functions and choosing a small set of polarization basis we reduce the number of Bloch wavefunctions products required for the evaluation of dynamical polarizabilities, and in turn greatly reduce memory requirements and computational efficiency. We apply GWW to study quasiparticle properties of different DNA bases and base-pairs, and solvation effects on the energy gap, demonstrating in the process the key advantages of this approach. [1] P. Umari,G. Stenuit, and S. Baroni, cond-mat/0811.1453

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

Watanabe, N.; Takahashi, M.; Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577

The double processes of He in electron-impact ionization, single ionization with simultaneous excitation and double ionization, have been studied at large momentum transfer using an energy- and momentum-dispersive binary (e,2e) spectrometer. The experiment has been performed at an impact energy of 2080 eV in the symmetric noncoplanar geometry. In this way we have achieved a large momentum transfer of 9 a.u., a value that has never been realized so far for the study on double ionization. The measured (e,2e) and (e,3-1e) cross sections for transitions to the n=2 excited state of He{sup +} and to doubly ionized He{sup 2+} aremore » presented as normalized intensities relative to that to the n=1 ground state of He{sup +}. The results are compared with first-order plane-wave impulse approximation (PWIA) calculations using various He ground-state wave functions. It is shown that shapes of the momentum-dependent (e,2e) and (e,3-1e) cross sections are well reproduced by the PWIA calculations only when highly correlated wave functions are employed. However, noticeable discrepancies between experiment and theory remain in magnitude for both the double processes, suggesting the importance of higher-order effects under the experimental conditions examined as well as of acquiring more complete knowledge of electron correlation in the target.« less

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations.

PubMed

Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L

2016-05-12

An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data.

Explosive plane-wave lens

DOEpatents

Marsh, Stanley P.

1988-01-01

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

Explosive plane-wave lens

DOEpatents

Marsh, S.P.

1988-03-08

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

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

NASA Astrophysics Data System (ADS)

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

2017-01-01

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

Topics in polarization ray tracing for image projectors

NASA Astrophysics Data System (ADS)

Rosenbluth, Alan E.; Gallatin, Gregg; Lai, Kafai; Seong, Nakgeuon; Singh, Rama N.

2005-08-01

Many subtle effects arise when tracing polarization along rays that converge or diverge to form an image. This paper concentrates on a few examples that are notable for the challenges they pose in properly analyzing vector imaging problems. A striking example is the Federov-Imbert shift, in which coating phase-shifts cause a reflected beam to actually be deviated "sideways" out of the plane of incidence. A second example involving groups of coated surfaces is the correction of contrast loss from skew-angle depolarization in the optics of data projectors that use reflective polarization-modulating light valves. We show that phase-controlled coatings can collectively correct the contrast loss by exploiting a symmetry that arises when the coatings are operated in double-pass (due to use of reflective light valves). In lowest order, this symmetry causes any ellipticity that the coatings may introduce in the polarization of illuminating skew-rays to cancel in the return pass from the light valve back through the optics. Even beyond this first order reversibility result, we have shown elsewhere that, for NA less than about 0.2, the computation involved in calculating beam contrast can be reduced to the equivalent of tracing a single ray. We show here that the Federov-Imbert shift can be derived in a straightforward way using this formalism. Even a non-polarizing system will show vector effects when the numerical aperture is sufficiently high, as in photolithographic lenses. Wavefront quality in these deep-UV lenses is of order λ/100, and simulations to account for the complexities of the image transfer steps during IC manufacture must be accurate to better than a part in 1E2 or 1E3; hence small polarization distortions in the superposed image rays become very significant. An interesting source of such distortions is spatial dispersion in CaF2 lens elements, which gives rise to intrinsic birefringence at the ppm level. Polarization ray tracing must then contend with the phenomenon of double refraction, wherein a given ray splits into two rays each time it passes through an element, giving rise in principle to an exponentially extended family of rays in the exit pupil. However, we show that it is possible to merge each coherent family of rays into a single plane-wave component of the image. (This is joint work with colleagues at Carl Zeiss SMT.1) Generalizing beyond the analysis of birefringence, such a plane-wave component can be identified with the particular subset of rays that are converged through a common pupil point and transferred to the image after diffracting from the object points within an isoplanatic patch. Thin-film amplitude transfer coefficients implicitly take into account the prismatic change in beam-width that occurs when such a ray bundle refracts through a lens surface, but these coefficients do not include the focusing effect arising from power in the surfaces; hence polarization ray-tracing by sequential application of thin-film transfer coefficients does not by itself provide the correct amplitude distribution over the pupil.

Source Biases in Magnetotelluric Transfer Functions due to Pc3/Pc4 ( 10-100s) Geomagnetic Activity at Mid-Latitudes

NASA Astrophysics Data System (ADS)

Murphy, B. S.; Egbert, G. D.

2017-12-01

Discussion of possible bias in magnetotelluric (MT) transfer functions due to the finite spatial scale of external source fields has largely focused on long periods (>1000 s), where skin depths are large, and high latitudes (>60° N), where sources are dominated by narrow electrojets. However, a significant fraction ( 15%) of the 1000 EarthScope USArray apparent resistivity and phase curves exhibit nonphysical "humps" over a narrow period range (typically between 25-60 s) that are suggestive of narrow-band source effects. Maps of locations in the US where these biases are seen support this conclusion: they mostly occur in places where the Earth is highly resistive, such as cratonic regions, where skin depths are largest and hence where susceptibility to bias from short-wavelength sources would be greatest. We have analyzed EarthScope MT time series using cross-phase techniques developed in the space physics community to measure the period of local field line resonances associated with geomagnetic pulsations (Pc's). In most cases the biases occur near the periods of field line resonance determined from this analysis, suggesting that at mid-latitude ( 30°-50° N) Pc's can bias the time-averaged MT transfer functions. Because Pc's have short meridional wavelengths (hundreds of km), even at these relatively short periods the plane-wave assumption of the MT technique may be violated, at least in resistive domains with large skin depths. It is unclear if these biases (generally small) are problematic for MT data inversion, but their presence in the transfer functions is already a useful zeroth-order indicator of resistive regions of the Earth.

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

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

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

1979-12-01

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

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

NASA Technical Reports Server (NTRS)

Hersh, A. S.; Walker, B.

1983-01-01

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

Scattering of Gaussian Beams by Disordered Particulate Media

NASA Technical Reports Server (NTRS)

Mishchenko, Michael I.; Dlugach, Janna M.

2016-01-01

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

Parallelization of the FLAPW method

NASA Astrophysics Data System (ADS)

Canning, A.; Mannstadt, W.; Freeman, A. J.

2000-08-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

Quantum scattering beyond the plane-wave approximation

NASA Astrophysics Data System (ADS)

Karlovets, Dmitry

2017-12-01

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

Explosive plane-wave lens

DOEpatents

Marsh, S.P.

1987-03-12

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

Complex Permittivity of Planar Building Materials Measured With an Ultra-Wideband Free-Field Antenna Measurement System.

PubMed

Davis, Ben; Grosvenor, Chriss; Johnk, Robert; Novotny, David; Baker-Jarvis, James; Janezic, Michael

2007-01-01

Building materials are often incorporated into complex, multilayer macrostructures that are simply not amenable to measurements using coax or waveguide sample holders. In response to this, we developed an ultra-wideband (UWB) free-field measurement system. This measurement system uses a ground-plane-based system and two TEM half-horn antennas to transmit and receive the RF signal. The material samples are placed between the antennas, and reflection and transmission measurements made. Digital signal processing techniques are then applied to minimize environmental and systematic effects. The processed data are compared to a plane-wave model to extract the material properties with optimization software based on genetic algorithms.

An array effect of wave energy farm buoys

NASA Astrophysics Data System (ADS)

Kweon, Hyuck-Min; Lee, Jung-Lyul

2012-12-01

An ocean buoy energy farm is considered for Green energy generation and delivery to small towns along the Korean coast. The present studypresents that the floating buoy-type energy farm appears to be sufficiently feasible fortrapping more energy compared to afixed cylinder duck array. It is also seen from the numerical resultsthat the resonated waves between spaced buoys are further trapped by floating buoy motion.Our numerical study is analyzed by a plane-wave approximation, in which evanescent mode effects are included in a modified mild-slope equation based on the scattering characteristics for a single buoy.

Revisiting the Balazs thought experiment in the case of a left-handed material: electromagnetic-pulse-induced displacement of a dispersive, dissipative negative-index slab.

PubMed

Chau, Kenneth J; Lezec, Henri J

2012-04-23

We propose a set of postulates to describe the mechanical interaction between a plane-wave electromagnetic pulse and a dispersive, dissipative slab having a refractive index of arbitrary sign. The postulates include the Abraham electromagnetic momentum density, a generalized Lorentz force law, and a model for absorption-driven mass transfer from the pulse to the medium. These opto-mechanical mechanisms are incorporated into a one-dimensional finite-difference time-domain algorithm that solves Maxwell's equations and calculates the instantaneous force densities exerted by the pulse onto the slab, the momentum-per-unit-area of the pulse and slab, and the trajectories of the slab and system center-of-mass. We show that the postulates are consistent with conservation of global energy, momentum, and center-of-mass velocity at all times, even for cases in which the refractive index of the slab is negative or zero. Consistency between the set of postulates and well-established conservation laws reinforces the Abraham momentum density as the one true electromagnetic momentum density and enables, for the first time, identification of the correct form of the electromagnetic mass density distribution and development of an explicit model for mass transfer due to absorption, for the most general case of a ponderable medium that is both dispersive and dissipative. © 2012 Optical Society of America

Distribution of electromagnetic field and group velocities in two-dimensional periodic systems with dissipative metallic components

NASA Astrophysics Data System (ADS)

Kuzmiak, Vladimir; Maradudin, Alexei A.

1998-09-01

We study the distribution of the electromagnetic field of the eigenmodes and corresponding group velocities associated with the photonic band structures of two-dimensional periodic systems consisting of an array of infinitely long parallel metallic rods whose intersections with a perpendicular plane form a simple square lattice. We consider both nondissipative and lossy metallic components characterized by a complex frequency-dependent dielectric function. Our analysis is based on the calculation of the complex photonic band structure obtained by using a modified plane-wave method that transforms the problem of solving Maxwell's equations into the problem of diagonalizing an equivalent non-Hermitian matrix. In order to investigate the nature and the symmetry properties of the eigenvectors, which significantly affect the optical properties of the photonic lattices, we evaluate the associated field distribution at the high symmetry points and along high symmetry directions in the two-dimensional first Brillouin zone of the periodic system. By considering both lossless and lossy metallic rods we study the effect of damping on the spatial distribution of the eigenvectors. Then we use the Hellmann-Feynman theorem and the eigenvectors and eigenfrequencies obtained from a photonic band-structure calculation based on a standard plane-wave approach applied to the nondissipative system to calculate the components of the group velocities associated with individual bands as functions of the wave vector in the first Brillouin zone. From the group velocity of each eigenmode the flow of energy is examined. The results obtained indicate a strong directional dependence of the group velocity, and confirm the experimental observation that a photonic crystal is a potentially efficient tool in controlling photon propagation.

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Modelling relativistic effects in momentum-resolved electron energy loss spectroscopy of graphene

NASA Astrophysics Data System (ADS)

Lyon, K.; Mowbray, D. J.; Miskovic, Z. L.

2018-02-01

We present an analytical model for the electron energy loss through a two-dimensional (2D) layer of graphene, fully taking into account relativistic effects. Using two different models for graphene's 2D conductivity, one a two-fluid hydrodynamic model with an added correction to account for the inter-band electron transitions near the Dirac point in undoped graphene, the other derived from ab initio plane-wave time-dependent density functional theory in the frequency domain (PW-TDDFT-ω) calculations applied on a graphene superlattice, we derive various different expressions for the probability density of energy and momentum transfer from the incident electron to graphene. To further compare with electron energy loss spectroscopy (EELS) experiments that use setups like scanning Transmission Electron Microscopy, we integrated our energy loss functions over a range of wavenumbers, and compared how the choice of range directly affects the shape, position, and relative heights of graphene's π → π* and σ → σ* transition peaks. Comparisons were made with experimental EELS data under different model inputs, revealing again the strong effect that the choice of wavenumber range has on the energy loss.

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

NASA Astrophysics Data System (ADS)

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

2012-09-01

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

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

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

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

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

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

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

2015-04-14

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

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

PubMed

Pederson, Mark R

2015-04-14

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

Intraoperative Functional Ultrasound Imaging of Human Brain Activity.

PubMed

Imbault, Marion; Chauvet, Dorian; Gennisson, Jean-Luc; Capelle, Laurent; Tanter, Mickael

2017-08-04

The functional mapping of brain activity is essential to perform optimal glioma surgery and to minimize the risk of postoperative deficits. We introduce a new, portable neuroimaging modality of the human brain based on functional ultrasound (fUS) for deep functional cortical mapping. Using plane-wave transmissions at an ultrafast frame rate (1 kHz), fUS is performed during surgery to measure transient changes in cerebral blood volume with a high spatiotemporal resolution (250 µm, 1 ms). fUS identifies, maps and differentiates regions of brain activation during task-evoked cortical responses within the depth of a sulcus in both awake and anaesthetized patients.

Electronic structure of clathrates Bax@AlySi46-y ; thermoelectric devices

NASA Astrophysics Data System (ADS)

Eguchi, Haruki; Nagano, Takatoshi; Takenaka, Hiroyuki; Tsumuraya, Kazuo

2002-03-01

Clathrates have received much attention as a candidate of high performance thermoelectric devices. This is because they have a) low thermal conductivity due to rattle effect of the alkali or heavy alkali-earth metals such as Ba atoms in the cages of clusters of the clathrates, and b) adjustablity of the Fermi levels through replacement of frame Si atoms with acceptor Al atoms and addition of the cage atoms as donors. We present the dispersion curves with LDA and GGA approximations for the exchange correlation of electrons using the planewave based pseudopotential methods and predict the electronic properties of the clathrates.

The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene

NASA Astrophysics Data System (ADS)

Zhu, Ziqing; Chen, Changpeng; Liu, Jiayi; Han, Lu

2018-01-01

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

Theoretical research on bandgap of H-saturated Ga1-xAlxN nanowires

NASA Astrophysics Data System (ADS)

Xia, Sihao; Liu, Lei; Kong, Yike; Wang, Honggang; Wang, Meishan

2017-01-01

Based on first-principles plane-wave ultra-soft pseudopotential method, bandgaps of Ga1-xAlxN nanowires with different diameters and different Al constituents are calculated. After the optimization of the model, the bandgaps are achieved. According to the results, the bandgap of Ga1-xAlxN decreases with increasing diameter and finally, closed to that of the bulk. In addition, with increasing Al constituent, the bandgaps of Ga1-xAlxN nanowires increase. However, the amount of the increase is lower than that of the bulk Ga1-xAlxN with the increase of Al constituent.

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

EPA Science Inventory

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

Effects of the Sea-Bed on Acoustic Propagation.

DTIC Science & Technology

1983-11-15

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

ABINIT: Plane-Wave-Based Density-Functional Theory on High Performance Computers

NASA Astrophysics Data System (ADS)

Torrent, Marc

2014-03-01

For several years, a continuous effort has been produced to adapt electronic structure codes based on Density-Functional Theory to the future computing architectures. Among these codes, ABINIT is based on a plane-wave description of the wave functions which allows to treat systems of any kind. Porting such a code on petascale architectures pose difficulties related to the many-body nature of the DFT equations. To improve the performances of ABINIT - especially for what concerns standard LDA/GGA ground-state and response-function calculations - several strategies have been followed: A full multi-level parallelisation MPI scheme has been implemented, exploiting all possible levels and distributing both computation and memory. It allows to increase the number of distributed processes and could not be achieved without a strong restructuring of the code. The core algorithm used to solve the eigen problem (``Locally Optimal Blocked Congugate Gradient''), a Blocked-Davidson-like algorithm, is based on a distribution of processes combining plane-waves and bands. In addition to the distributed memory parallelization, a full hybrid scheme has been implemented, using standard shared-memory directives (openMP/openACC) or porting some comsuming code sections to Graphics Processing Units (GPU). As no simple performance model exists, the complexity of use has been increased; the code efficiency strongly depends on the distribution of processes among the numerous levels. ABINIT is able to predict the performances of several process distributions and automatically choose the most favourable one. On the other hand, a big effort has been carried out to analyse the performances of the code on petascale architectures, showing which sections of codes have to be improved; they all are related to Matrix Algebra (diagonalisation, orthogonalisation). The different strategies employed to improve the code scalability will be described. They are based on an exploration of new diagonalization algorithm, as well as the use of external optimized librairies. Part of this work has been supported by the european Prace project (PaRtnership for Advanced Computing in Europe) in the framework of its workpackage 8.

Experimental Quasi-Microwave Whole-Body Averaged SAR Estimation Method Using Cylindrical-External Field Scanning

NASA Astrophysics Data System (ADS)

Kawamura, Yoshifumi; Hikage, Takashi; Nojima, Toshio

The aim of this study is to develop a new whole-body averaged specific absorption rate (SAR) estimation method based on the external-cylindrical field scanning technique. This technique is adopted with the goal of simplifying the dosimetry estimation of human phantoms that have different postures or sizes. An experimental scaled model system is constructed. In order to examine the validity of the proposed method for realistic human models, we discuss the pros and cons of measurements and numerical analyses based on the finite-difference time-domain (FDTD) method. We consider the anatomical European human phantoms and plane-wave in the 2GHz mobile phone frequency band. The measured whole-body averaged SAR results obtained by the proposed method are compared with the results of the FDTD analyses.

Reciprocal relations for transmission coefficients - Theory and application

NASA Technical Reports Server (NTRS)

Qu, Jianmin; Achenbach, Jan D.; Roberts, Ronald A.

1989-01-01

The authors present a rigorous proof of certain intuitively plausible reciprocal relations for time harmonic plane-wave transmission and reflection at the interface between a fluid and an anisotropic elastic solid. Precise forms of the reciprocity relations for the transmission coefficients and for the transmitted energy fluxes are derived, based on the reciprocity theorem of elastodynamics. It is shown that the reciprocity relations can be used in conjunction with measured values of peak amplitudes for transmission through a slab of the solid (water-solid-water) to obtain the water-solid coefficients. Experiments were performed for a slab of a unidirectional fiber-reinforced composite. Good agreement of the experimentally measured transmission coefficients with theoretical values was obtained.

Optimized norm-conserving Hartree-Fock pseudopotentials

NASA Astrophysics Data System (ADS)

Walter, Eric J.; Al-Saidi, Wissam A.

2006-03-01

We report soft Hartree-Fock based pseudopotentials obtained using the optimized pseudopotential method. The spurious long range tail due to the non locality of the exchange potential is removed using a self-consistent damping mechanism as employed in exact exchange and recent Hartree-Fock pseudopotentials. The binding energies of several dimers computed using these pseudopotentials within a planewave Hartree-Fock code show good agreement with all-electron results. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). E. Engel, A. Höck, R. N. Schmid, R. M. Dreizler, and N. Chetty, Phys. Rev. B 64, 125111 (2001). J.R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005).

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

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

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

The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Pawlak, Tomasz; Potrzebowski, Marek J.; Brus, Jiří

2013-01-01

The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2004-01-01

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

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

Watanabe, N.; Takahashi, M.

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

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

ERIC Educational Resources Information Center

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

2009-01-01

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

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

NASA Astrophysics Data System (ADS)

Min, Byeong June

2018-03-01

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

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

PubMed

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

2006-04-27

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

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

PubMed

Janesko, Benjamin G; Scuseria, Gustavo E

2006-09-28

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

[INVITED] Nanofabrication of phase-shifted Bragg gratings on the end facet of multimode fiber towards development of optical filters and sensors

NASA Astrophysics Data System (ADS)

Gallego, E. E.; Ascorbe, J.; Del Villar, I.; Corres, J. M.; Matias, I. R.

2018-05-01

This work describes the process of nanofabrication of phase-shifted Bragg gratings on the end facet of a multimode optical fiber with a pulsed DC sputtering system based on a single target. Several structures have been explored as a function of parameters such as the number of layers or the phase-shift. The experimental results, corroborated with simulations based on plane-wave propagation in a stack of homogeneous layers, indicate that the phase-shift can be controlled with a high degree of accuracy. The device could be used both in communications, as a filter, or in the sensors domain. As an example of application, a humidity sensor with wavelength shifts of 12 nm in the range of 30 to 90% relative humidity (200 pm/% relative humidity) is presented.

Bandgap control and optical properties of β-Si3N4 by single- and co-doping from a first-principles simulation

NASA Astrophysics Data System (ADS)

Lu, Xuefeng; Gao, Xu; Ren, Junqiang; Li, Cuixia; Guo, Xin; Wei, Yupeng; La, Peiqing

2018-06-01

Bandgap tailoring of β-Si3N4 is performed by single and co-doping by using density functional theory (DFT) of PBE functional and plane-wave pseudopotential method. The results reveal that a direct bandgap transfers into an indirect one when single-doped with As element. Also, a considerate decrease of bandgap to 0.221 eV and 0.315 eV is present for Al-P and As-P co-doped systems, respectively, exhibiting a representative semiconductor property that is characteristic for a narrower bandgap. Compared with other doped systems, Al-doped system with formation energy of 2.67 eV is present for a more stable structure. From charge density difference (CDD) maps, it is found that the blue area between co-doped atoms increases, illustrating an enhancement of covalent property for Al-P and Al-As bonds. Moreover, a slightly obvious “Blue shift” phenomenon can be obtained in Al, Al-P and Al-As doped systems, indicating an enhanced capacity of responses to light, which contributes to the insight for broader applications with regard to photoelectric devices.

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

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

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

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

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

DOE PAGES

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

2017-01-27

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

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

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

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

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

131 iodine gamma dose determination in the thyroid gland using two geometrical shapes: a comparative study

NASA Astrophysics Data System (ADS)

Betka, A.; Bentabet, A.; Azbouche, A.; Fenineche, N.; Adjiri, A.; Dib, A.

2015-05-01

In order to study the internal gamma dose, we used a Monte Carlo code ‘Penelope’ simulation with two geometrical models (cylindrical and spherical). The deposited energy was determined via the loss of energy calculated from the quantum theory for inelastic collisions based on the first-order (plane-wave) Born approximation for charged particles with individual atoms and molecules. Our results show that the cylindrical geometry is more suitable for carrying out such a study. Moreover, we developed an analytical expression for the 131 iodine gamma dose (the energy deposited per photon absorbed dose). This latter could be considered as an important tool for evaluating the gamma dose without going through stochastic models.

Optical properties of LiGaS2: an ab initio study and spectroscopic ellipsometry measurement

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Lin, Z. S.; Isaenko, L. I.; Kesler, V. G.; Kruchinin, V. N.; Lobanov, S. I.

2009-11-01

Electronic and optical properties of lithium thiogallate crystal, LiGaS2, have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS2 over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Full-wave simulation of a three-dimensional metamaterial prism

DOE PAGES

Basilio, Lorena I.; Langston, William L.; Warne, Larry K.; ...

2015-01-23

In our article, a negative-index metamaterial prism based on a composite unit cell containing a split-ring resonator and a z-dipole is designed and simulated. The design approach combines simulations of a single unit cell to identify the appropriate cell design (yielding the desired negative-index behavior) together with subcell modeling (which simplifies the mesh representation of the resonator geometry and allows for a larger number of resonator cells to be handled). Furthermore, to describe the methodology used in designing a n = -1 refractive index prism, our results include the effective-medium parameters, the far-field scattered patterns, and the near-zone field distributionsmore » corresponding to a normally incident plane-wave excitation of the prism.« less

Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

NASA Astrophysics Data System (ADS)

Biktagirov, Timur; Gafurov, Marat; Iskhakova, Kamila; Mamin, Georgy; Orlinskii, Sergei

2016-12-01

Density functional theory-based calculations within the framework of the plane-wave pseudopotential approach are carried out to define the phonon spectrum of hydroxyapatite Ca_{10}(PO4)6(OH)2 (HAp). It allows to describe the temperature dependence of the electronic spin-lattice relaxation time T_{1e} of the radiation-induced stable radical NO3^{2-} in HAp, which was measured in X-band (9 GHz, magnetic field strength of 0.34 T) in the temperature range T = (10-300) K. It is shown that the temperature behavior of T_{1e} at T> 20 K can be fitted via two-phonon Raman type processes with the Debye temperature Θ D ≈ 280 {K} evaluated from the phonon spectrum.

Elastic-wave propagation and site amplification in the Salt Lake Valley, Utah, from simulated normal faulting earthquakes

USGS Publications Warehouse

Benz, H.M.; Smith, R.B.

1988-01-01

The two-dimensional seismic response of the Salt Lake valley to near- and far-field earthquakes has been investigated from simulations of vertically incident plane waves and from normal-faulting earthquakes generated on the basin-bounding Wasatch fault. The plane-wave simulations were compared with observed site amplifications in the Salt Lake valley, based on seismic recordings from nuclear explosions in southern Nevada, that show 10 times greater amplification with the basin than measured values on hard-rock sites. Synthetic seismograms suggest that in the frequency band 0.3 to 1.5 Hz at least one-half the site amplitication can be attributed to the impedance contrast between the basin sediments and higher velocity basement rocks. -from Authors

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

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

2017-06-01

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

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

NASA Astrophysics Data System (ADS)

Zhao, Jing; Zhao, Li-Ming

2012-05-01

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

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

NASA Astrophysics Data System (ADS)

Kilcrease, D. P.; Brookes, S.

2013-12-01

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

Spatial effects in intrinsic optical bistability

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

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

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

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

NASA Astrophysics Data System (ADS)

Berk, N. F.

2014-03-01

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

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

PubMed

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

2014-03-20

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

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

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

Timrov, Iurii; Biancardi, Alessandro; Andreussi, Oliviero

2015-01-21

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model. The former allows one to obtain the absorption spectrum over a whole wide frequency range, using a recently proposed Lanczos-based technique, or selected excitation energies, using the Casida equation, without having to ever compute any unoccupied molecular orbitals. The latter is conceptually similar to the polarizable continuum model and offers the further advantages of allowing an easy computation of atomic forces via the Hellmann-Feynman theorem andmore » a ready implementation in periodic-boundary conditions. The new method has been implemented using pseudopotentials and plane-wave basis sets, benchmarked against polarizable continuum model calculations on 4-aminophthalimide, alizarin, and cyanin and made available through the QUANTUM ESPRESSO distribution of open-source codes.« less

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

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

Ultrafast Ultrasound Imaging Using Combined Transmissions With Cross-Coherence-Based Reconstruction.

PubMed

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

2018-02-01

Plane-wave-based ultrafast imaging has become the prevalent technique for non-conventional ultrasound imaging. The image quality, especially in terms of the suppression of artifacts, is generally compromised by reducing the number of transmissions for a higher frame rate. We hereby propose a new ultrafast imaging framework that reduces not only the side lobe artifacts but also the axial lobe artifacts using combined transmissions with a new coherence-based factor. The results from simulations, in vitro wire phantoms, the ex vivo porcine artery, and the in vivo porcine heart show that our proposed methodology greatly reduced the axial lobe artifact by 25±5 dB compared with coherent plane-wave compounding (CPWC), which was considered as the ultrafast imaging standard, and suppressed side lobe artifacts by 15 ± 5 dB compared with CPWC and coherent spherical-wave compounding. The reduction of artifacts in our proposed ultrafast imaging framework led to a better boundary delineation of soft tissues than CPWC.

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

NASA Astrophysics Data System (ADS)

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

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

A resonance shift prediction based on the Boltzmann-Ehrenfest principle for cylindrical cavities with a rigid sphere.

PubMed

Santillan, Arturo O; Cutanda-Henríquez, Vicente

2008-11-01

An investigation on the resonance frequency shift for a plane-wave mode in a cylindrical cavity produced by a rigid sphere is reported in this paper. This change of the resonance frequency has been previously considered as a cause of oscillational instabilities in single-mode acoustic levitation devices. It is shown that the use of the Boltzmann-Ehrenfest principle of adiabatic invariance allows the derivation of an expression for the resonance frequency shift in a simpler and more direct way than a method based on a Green's function reported in literature. The position of the sphere can be any point along the axis of the cavity. Obtained predictions of the resonance frequency shift with the deduced equation agree quite well with numerical simulations based on the boundary element method. The results are also confirmed by experiments. The equation derived from the Boltzmann-Ehrenfest principle appears to be more general, and for large spheres, it gives a better approximation than the equation previously reported.

Classifying Particles By Acoustic Levitation

NASA Technical Reports Server (NTRS)

Barmatz, Martin B.; Stoneburner, James D.

1983-01-01

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

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

DOE PAGES

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

2018-02-07

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

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

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

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

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

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

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

2017-10-24

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

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

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

2017-09-27

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

Funneled focusing of planar acoustic waves utilizing the metamaterial properties of an acoustic lens

NASA Astrophysics Data System (ADS)

Walker, E.; Reyes, D.; Rojas, M. M.; Krokhin, A.; Neogi, A.

2014-02-01

Metamaterial acoustic lenses are acoustic devices based on phononic crystal structures that take advantage of negative or near-zero indices of refraction. These unique properties arise due to either the antiparallel direction of the phase and group velocity or strongly anisotropic dispersion characteristics, usually above the first transmission band. In this study, we utilize an FDTD program to examine two phononic lenses that utilize anisotropic effects available in their second band to collimate and focus acoustic waves from a plane-wave source with a k00 wavevector. The phononic crystals consist of stainless steel rods arranged in a square lattice with water as the ambient material. Results show collimation and focusing in the second band for select frequencies, fc ± 0.005𝑓𝑐.

Adsorption of benzene on low index surfaces of platinum in the presence of van der Waals interactions

NASA Astrophysics Data System (ADS)

K, Ayishabi P.; Chatanathodi, Raghu

2017-10-01

We have studied the adsorption of benzene on three low index surfaces of platinum using plane-wave Density Functional Theory (DFT) calculations, taking into consideration van der Waals (vdW) interaction. Experimentally, it is known that benzene adsorbs at the bridge site on the (111) surface, but in case of (110) and (100), this is not known yet. Our calculations show that benzene preferably adsorbs on bridge position on Pt(111) surface, whereas on Pt(110) and Pt(100) surfaces, the hollow position is energetically more favoured. The structural and electronic modifications of molecule and the surfaces are also examined. In all cases, adsorption-induced distortions of adsorbate-substrate complex are found to be modest in character, but relatively maximum in case of the (110) facet. The molecule is bound most strongly to the (110) surface. Importantly, we find that adsorption at bridge and atop positions are energetically feasible on the (110) surface, with the canting of benzene ring at a small angle from the metal plane. We study changes in electronic structure and the net charge transfer upon adsorption of benzene on all three low index planes. Inclusion of vdW interactions is important for obtaining realistic adsorption strengths for benzene on various Pt facets.

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

PubMed

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

2010-07-14

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

Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model

NASA Astrophysics Data System (ADS)

Hughes, Zak E.; Tomásio, Susana M.; Walsh, Tiffany R.

2014-04-01

To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies.To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies. Electronic supplementary information (ESI) available: Details of the testing of four different DFT functionals; the adsorption energies and separation distances for the full set of analogue molecules; details of the adsorption energies of the phenyl species on the graphene surface at different adsorption sites; snapshots of the set-ups of the three different water-graphene simulations; plane-wave DFT minimum energy configurations of the full set of analogue molecules; details of the development and parametrisation of the GRAPPA FF; details of the parameters and setup used for the AMEOBAPRO simulations; the probability distribution of the O-H bond vectors of water molecules at the graphene interface; details of the simulation times for the (14 × 0) CNT systems using the different FFs; details of tests performed to determine the contribution of polarisability to binding energies; the RMSD between the reference values and plane-wave DFT values of different groups of molecules; 2D density maps of water on the graphene interface; density and hydrogen bond profiles for the simulations of water inside CNTs; 2D density maps of water inside the CNTs; plots of the collective variable against time for the meta-dynamics simulations; probability distributions of the angle between the plane of the aromatic rings and the graphene surface; the probability distribution of distance of the methyl carbon from the graphene surface for Ala. See DOI: 10.1039/c4nr00468j

Diffraction by a Conducting Half-Plane in a Chiroplasma

DTIC Science & Technology

2000-09-29

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

Gain measurements in stimulated rotational Raman scattering in para hydrogen

NASA Astrophysics Data System (ADS)

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

1986-06-01

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

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

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

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

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

DOE PAGES

Kilcrease, D. P.; Brookes, S.

2013-08-19

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

Broadband metamaterial lens antennas with special properties by controlling both refractive-index distribution and feed directivity

NASA Astrophysics Data System (ADS)

Ma, Qian; Shi, Chuan Bo; Chen, Tian Yi; Qing Qi, Mei; Li, Yun Bo; Cui, Tie Jun

2018-04-01

A new method is proposed to design gradient refractive-index metamaterial lens antennas by optimizing both the refractive-index distribution of the lens and the feed directivity. Comparing to the conventional design methods, source optimization provides a new degree of freedom to control aperture fields effectively. To demonstrate this method, two lenses with special properties based on this method are designed, to emit high-efficiency plane waves and fan-shaped beams, respectively. Both lenses have good performance and wide frequency band from 12 to 18 GHz, verifying the validity of the proposed method. The plane-wave emitting lens realized a high aperture efficiency of 75%, and the fan-beam lens achieved a high gain of 15 dB over board bandwidth. The experimental results have good agreement with the design targets and full-wave simulations.

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

NASA Technical Reports Server (NTRS)

Flagello, D. G.; Milster, Tom

1992-01-01

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

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

PubMed

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

2014-04-01

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

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

DTIC Science & Technology

2008-12-01

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

A generalized Poisson solver for first-principles device simulations

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

Bani-Hashemian, Mohammad Hossein; VandeVondele, Joost, E-mail: joost.vandevondele@mat.ethz.ch; Brück, Sascha

2016-01-28

Electronic structure calculations of atomistic systems based on density functional theory involve solving the Poisson equation. In this paper, we present a plane-wave based algorithm for solving the generalized Poisson equation subject to periodic or homogeneous Neumann conditions on the boundaries of the simulation cell and Dirichlet type conditions imposed at arbitrary subdomains. In this way, source, drain, and gate voltages can be imposed across atomistic models of electronic devices. Dirichlet conditions are enforced as constraints in a variational framework giving rise to a saddle point problem. The resulting system of equations is then solved using a stationary iterative methodmore » in which the generalized Poisson operator is preconditioned with the standard Laplace operator. The solver can make use of any sufficiently smooth function modelling the dielectric constant, including density dependent dielectric continuum models. For all the boundary conditions, consistent derivatives are available and molecular dynamics simulations can be performed. The convergence behaviour of the scheme is investigated and its capabilities are demonstrated.« less

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

NASA Astrophysics Data System (ADS)

Andrade, Xavier

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

FDTD analysis of body-core temperature elevation in children and adults for whole-body exposure.

PubMed

Hirata, Akimasa; Asano, Takayuki; Fujiwara, Osamu

2008-09-21

The temperature elevations in anatomically based human phantoms of an adult and a 3-year-old child were calculated for radio-frequency whole-body exposure. Thermoregulation in children, however, has not yet been clarified. In the present study, we developed a computational thermal model of a child that is reasonable for simulating body-core temperature elevation. Comparison of measured and simulated temperatures revealed thermoregulation in children to be similar to that of adults. Based on this finding, we calculated the body-core temperature elevation in a 3-year-old child and an adult for plane-wave exposure at the basic restriction in the international guidelines. The body-core temperature elevation in the 3-year-old child phantom was 0.03 degrees C at a whole-body-averaged specific absorption rate of 0.08 W kg(-1), which was 35% smaller than in the adult female. This difference is attributed to the child's higher body surface area-to-mass ratio.

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

NASA Astrophysics Data System (ADS)

Laakso, Ilkka

2009-06-01

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

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

NASA Astrophysics Data System (ADS)

Coley, Alan; Hervik, Sigbjørn

2005-02-01

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

Influence of vacancy defect on surface feature and adsorption of Cs on GaN(0001) surface.

PubMed

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at B(Ga) site on N vacancy defect surface. The E(ads) of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

Subwavelength and directional control of flexural waves in zone-folding induced topological plates

NASA Astrophysics Data System (ADS)

Chaunsali, Rajesh; Chen, Chun-Wei; Yang, Jinkyu

2018-02-01

Inspired by the quantum spin Hall effect shown by topological insulators, we propose a plate structure that can be used to demonstrate the pseudospin Hall effect for flexural waves. The system consists of a thin plate with periodically arranged resonators mounted on its top surface. We extend a technique based on the plane-wave expansion method to identify a double Dirac cone emerging due to the zone-folding in frequency band structures. This particular design allows us to move the double Dirac cone to a lower frequency than the resonating frequency of local resonators. We then manipulate the pattern of local resonators to open subwavelength Bragg band gaps that are topologically distinct. Building on this method, we verify numerically that a waveguide at an interface between two topologically distinct resonating plate structures can be used for guiding low-frequency, spin-dependent one-way flexural waves along a desired path with bends.

Optical properties and diffraction effects in opal photonic crystals.

PubMed

Balestreri, Alessandra; Andreani, Lucio Claudio; Agio, Mario

2006-09-01

Optical properties of fcc opals oriented along the [111] direction are calculated by means of a scattering-matrix approach based on approximating each sphere with cylindrical slices. The use of a plane-wave basis in each layer allows distinguishing zero-order reflection and transmission from higher-order (diffraction) spectra. Optical spectra at large values of the angle of incidence indicate the presence of diffraction effects and of polarization mixing along the LW orientation. Reflectance and transmittance in the high-energy region show a rich spectral dependence and compare reasonably well with recent experimental observations on polystyrene opals. Diffraction spectra as a function of the number of layers display an oscillatory behavior, pointing to the existence of a Pendellösung phenomenon, related to the exchange of energy between two propagating modes in the investigated three-dimensional photonic crystal. This phenomenon could be observed in transmittance experiments on high-quality opals with controlled thickness.

Accurate atomistic first-principles calculations of electronic stopping

DOE PAGES

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

2015-01-20

In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearlymore » shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.« less

Plane-wave decomposition by spherical-convolution microphone array

NASA Astrophysics Data System (ADS)

Rafaely, Boaz; Park, Munhum

2004-05-01

Reverberant sound fields are widely studied, as they have a significant influence on the acoustic performance of enclosures in a variety of applications. For example, the intelligibility of speech in lecture rooms, the quality of music in auditoria, the noise level in offices, and the production of 3D sound in living rooms are all affected by the enclosed sound field. These sound fields are typically studied through frequency response measurements or statistical measures such as reverberation time, which do not provide detailed spatial information. The aim of the work presented in this seminar is the detailed analysis of reverberant sound fields. A measurement and analysis system based on acoustic theory and signal processing, designed around a spherical microphone array, is presented. Detailed analysis is achieved by decomposition of the sound field into waves, using spherical Fourier transform and spherical convolution. The presentation will include theoretical review, simulation studies, and initial experimental results.

Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

PubMed Central

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The E ads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. PMID:25126599

Optimal one-section and two-section circular sound-absorbing duct liners for plane-wave and monopole sources without flow

NASA Technical Reports Server (NTRS)

Lester, H. C.; Posey, J. W.

1976-01-01

A discrete frequency study is made of the influence of source characteristics on the optimal properties of acoustically lined uniform and two section ducts. Two simplified sources, a plane wave and a monopole, are considered in some detail and over a greater frequency range than has been previously studied. Source and termination impedance effects are given limited examination. An example of a turbomachinery source and three associated source variants is also presented. Optimal liner designs based on modal theory approach the Cremer criterion at low frequencies and the geometric acoustics limit at high frequencies. Over an intermediate frequency range, optimal two section liners produced higher transmission losses than did the uniform configurations. Source distribution effects were found to have a significant effect on optimal liner design, but source and termination impedance effects appear to be relatively unimportant.

The direct and inverse problems of an air-saturated poroelastic cylinder submitted to acoustic radiation

NASA Astrophysics Data System (ADS)

Ogam, Erick; Fellah, Z. E. A.

2011-09-01

A wave-fluid saturated poroelastic structure interaction model based on the modified Biot theory (MBT) and plane-wave decomposition using orthogonal cylindrical functions is developed. The model is employed to recover from real data acquired in an anechoic chamber, the poromechanical properties of a soft cellular melamine cylinder submitted to an audible acoustic radiation. The inverse problem of acoustic diffraction is solved by constructing the objective functional given by the total square of the difference between predictions from the MBT interaction model and diffracted field data from experiment. The faculty of retrieval of the intrinsic poromechanical parameters from the diffracted acoustic fields, indicate that a wave initially propagating in a light fluid (air) medium, is able to carry in the absence of mechanical excitation of the specimen, information on the macroscopic mechanical properties which depend on the microstructural and intrinsic properties of the solid phase.

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

NASA Astrophysics Data System (ADS)

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

2014-05-01

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

The effect of Cd substitution doping on the bandgap and absorption spectrum of ZnO

NASA Astrophysics Data System (ADS)

Hou, Qingyu; Li, Yong; Qu, Lingfeng; Zhao, Chunwang

2016-08-01

Many research papers have reported that in the ultraviolet area of 290-360 nm wavelength range, blueshift and redshift in the absorption spectrum occurred in ZnO with Cd doping; however, there is no reasonable theoretical explanation to this so far. To solve this problem, this study investigates the differences of blueshift and redshift in doping system by adopting plane-wave ultrasoft pseudopotential technology based on the density functional theory and applying LDA + U method to calculate band structures, density of states and absorption spectrum distribution of the models, which is on the basis of model geometry optimization. By increasing the Cd doping concentration, the following results are obtained: increased volume of the mixed system, raised total energy, a decrease in stability, narrowed bandgaps and a significant redshift in the absorption spectrum in the ultraviolet or visible light area.

The effects of alloying elements Al and In on Ni-Mn-Ga shape memory alloys, from first principles.

PubMed

Chen, Jie; Li, Yan; Shang, Jia-Xiang; Xu, Hui-Bin

2009-01-28

The electronic structures and formation energies of the Ni(9)Mn(4)Ga(3-x)Al(x) and Ni(9)Mn(4)Ga(3-x)In(x) alloys have been investigated using the first-principles pseudopotential plane-wave method based on density functional theory. The results show that both the austenite and martensite phases of Ni(9)Mn(4)Ga(3) alloy are stabilized by Al alloying, while they become unstable with In alloying. According to the partial density of states and structural energy analysis, different effects of Al and In alloying on the phase stability are mainly attributed to their chemical effects. The formation energy difference between the austenite and martensite phases decreases with Al or In alloying, correlating with the experimentally reported changes in martensitic transformation temperature. The shape factor plays an important role in the decrease of the formation energy difference.

Roothaan approach in the thermodynamic limit

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

Gutierrez, G.; Plastino, A.

1982-02-01

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

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

PubMed

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

2015-01-12

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

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

PubMed

Kourakis, I; Shukla, P K

2005-07-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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

PubMed

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

2002-01-01

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

Characterizing optical chirality

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

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

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

Progressive Research and Outreach at the WestRock Observatory

NASA Astrophysics Data System (ADS)

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-01-01

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

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

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

NASA Astrophysics Data System (ADS)

Martin, Alexandre; Torrent, Marc; Caracas, Razvan

2015-03-01

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

Resolution limits of ultrafast ultrasound localization microscopy

NASA Astrophysics Data System (ADS)

Desailly, Yann; Pierre, Juliette; Couture, Olivier; Tanter, Mickael

2015-11-01

As in other imaging methods based on waves, the resolution of ultrasound imaging is limited by the wavelength. However, the diffraction-limit can be overcome by super-localizing single events from isolated sources. In recent years, we developed plane-wave ultrasound allowing frame rates up to 20 000 fps. Ultrafast processes such as rapid movement or disruption of ultrasound contrast agents (UCA) can thus be monitored, providing us with distinct punctual sources that could be localized beyond the diffraction limit. We previously showed experimentally that resolutions beyond λ/10 can be reached in ultrafast ultrasound localization microscopy (uULM) using a 128 transducer matrix in reception. Higher resolutions are theoretically achievable and the aim of this study is to predict the maximum resolution in uULM with respect to acquisition parameters (frequency, transducer geometry, sampling electronics). The accuracy of uULM is the error on the localization of a bubble, considered a point-source in a homogeneous medium. The proposed model consists in two steps: determining the timing accuracy of the microbubble echo in radiofrequency data, then transferring this time accuracy into spatial accuracy. The simplified model predicts a maximum resolution of 40 μm for a 1.75 MHz transducer matrix composed of two rows of 64 elements. Experimental confirmation of the model was performed by flowing microbubbles within a 60 μm microfluidic channel and localizing their blinking under ultrafast imaging (500 Hz frame rate). The experimental resolution, determined as the standard deviation in the positioning of the microbubbles, was predicted within 6 μm (13%) of the theoretical values and followed the analytical relationship with respect to the number of elements and depth. Understanding the underlying physical principles determining the resolution of superlocalization will allow the optimization of the imaging setup for each organ. Ultimately, accuracies better than the size of capillaries are achievable at several centimeter depths.

Performance of the Digital Science Partnership Remotely-Operated 0.5-Meter Corrected Dall-Kirkham Telescopes

NASA Astrophysics Data System (ADS)

Kielkopf, John F.; Carter, B.; Brown, C.; Hart, R.; Hay, J.; Waite, I.

2007-12-01

The Digital Science Partnership, a collaboration of the University of Louisville and the University of Southern Queensland, operates a pair of 0.5-meter telescopes for teaching, research, and informal education. The instruments were installed at sites near Toowoomba, Australia, and Louisville, Kentucky in 2006. The Planewave Instruments optical systems employ a unique Dall-Kirkham design incorporating a two-element corrector that demagnifies the image, flattens the focal plane, and reduces coma. These instruments have a moderately fast f/6.8 focal ratio and maintain image quality with little vignetting over a field 42 mm in diameter (0.7 degree). With a 9-micron pixel CCD such as the KAF-6303E, the image scale of 0.55 seconds of arc per pixel typically yields seeing-limited image quality at our sites. The telescopes and their enclosure are operated in a live remote observing mode through Linux-based software, including a dome-control system that uses RFID tags for absolute rotation encoding. After several months of testing and development we have examples of images and photometry from both sites that illustrate the performance of the system. We will discuss image quality, as well as practical matters such as pointing accuracy and field acquisition, auto-guiding, communication latency in large file transfer, and our experience with remote observing assisted by teleconferencing. Time-delay-integration (TDI) imaging, in which the telescope is stationary while the CCD is clocked to track in right ascension, is under study. The technique offers wide fields of view with very high signal-to-noise ratio, and can be implemented in robotically operated instruments used in monitoring, rapid-response, and educational programs. Results for conventional and TDI imaging from the dark site in Australia compared to the brighter suburban site in Kentucky show the benefits of access to dark sites through international partnerships that remote operation technology offers.

Site response, shallow shear-wave velocity, and wave propagation at the San Jose, California, dense seismic array

USGS Publications Warehouse

Hartzell, S.; Carver, D.; Williams, R.A.; Harmsen, S.; Zerva, A.

2003-01-01

Ground-motion records from a 52-element dense seismic array near San Jose, California, are analyzed to obtain site response, shallow shear-wave velocity, and plane-wave propagation characteristics. The array, located on the eastern side of the Santa Clara Valley south of the San Francisco Bay, is sited over the Evergreen basin, a 7-km-deep depression with Miocene and younger deposits. Site response values below 4 Hz are up to a factor of 2 greater when larger, regional records are included in the analysis, due to strong surface-wave development within the Santa Clara Valley. The pattern of site amplification is the same, however, with local or regional events. Site amplification increases away from the eastern edge of the Santa Clara Valley, reaching a maximum over the western edge of the Evergreen basin, where the pre-Cenozoic basement shallows rapidly. Amplification then decreases further to the west. This pattern may be caused by lower shallow shear-wave velocities and thicker Quaternary deposits further from the edge of the Santa Clara Valley and generation/trapping of surface waves above the shallowing basement of the western Evergreen basin. Shear-wave velocities from the inversion of site response spectra based on smaller, local earthquakes compare well with those obtained independently from our seismic reflection/refraction measurements. Velocities from the inversion of site spectra that include larger, regional records do not compare well with these measurements. A mix of local and regional events, however, is appropriate for determination of site response to be used in seismic hazard evaluation, since large damaging events would excite both body and surface waves with a wide range in ray parameters. Frequency-wavenumber, plane-wave analysis is used to determine the backazimuth and apparent velocity of coherent phases at the array. Conventional, high-resolution, and multiple signal characterization f-k power spectra and stacked slowness power spectra are compared. These spectra show surface waves generated/ scattered at the edges of the Santa Clara Valley and possibly within the valley at the western edge of the Evergreen basin.

Comparison of Linear and Nonlinear Processing with Acoustic Vector Sensors

DTIC Science & Technology

2008-09-01

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

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

DTIC Science & Technology

1997-12-01

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

New disk nova candidate in M 31

NASA Astrophysics Data System (ADS)

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

2012-02-01

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

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

PubMed

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

2006-04-15

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Quantitative molecular orbital energies within a G0W0 approximation

NASA Astrophysics Data System (ADS)

Sharifzadeh, S.; Tamblyn, I.; Doak, P.; Darancet, P. T.; Neaton, J. B.

2012-09-01

Using many-body perturbation theory within a G 0 W 0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G 0 W 0 approach can be very accurate for calculating addition/removal energies of small organic molecules.

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

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

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

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

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

Actinide electronic structure and atomic forces

NASA Astrophysics Data System (ADS)

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

2000-07-01

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

FUNDAMENTAL AREAS OF PHENOMENOLOGY (INCLUDING APPLICATIONS): Acoustic Band Gaps in Three-Dimensional NaCl-Type Acoustic Crystals

NASA Astrophysics Data System (ADS)

Fang, Nong-Yu; Wu, Fu-Gen; Zhang, Xin

2008-08-01

We present the acoustic band gaps (ABGs) for a geometry of three-dimensional complex acoustic crystals: the NaCl-type structure. By using the super cell method based on the plane-wave expansion method (PWE), we study the three configurations formed by water objects (either a sphere of different sizes or a cube) located at the vertices of simple cubic (SC) lattice and surrounded by mercury background. The numerical results show that ABGs larger than the original SC structure for all the three configurations can be obtained by adjusting the length-diameter ratio of adjacent objects but keeping the filling fraction (f = 0.25) of the unit cell unchanged. We also compare our results with that of 3D solid composites and find that the ABGs in liquid composites are insensitive to the shapes as that in the solid composites. We further prove that the decrease of the translation group symmetry is more efficient in creating the ABGs in 3D water-mercury systems.

Interpretation of magnetotelluric measurements over an electrically dispersive one-dimensional earth

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

Patella, D.

1987-01-01

Frequency dispersion of electromagnetic parameters of earth materials has been widely documented in recent years. It is claimed that magnetotellurics (MT)may be significantly affected by dispersion. This paper studies the MT plane-wave interpretative problem for a one-dimensional earth characterized by the presence of dispersive layers. The theoretical properties of the MT field under the dispersion hypothesis, and the main features of the dispersion phenomenon are synthetically reviewed. The examination of previously published MT curve responses over some models of dispersive earth section shows that ambiguity can arise when interpreting MT data with no other source of information. Thus it maybemore » almost impossible to distinguish between the response of a dispersive section and an equally probable dispersion-free section. The dispersion magnetotelluric (DMT) method is proposed as a means to resolve the ambiguity. The DMT method is based on the execution, at the same site, of an MT sounding and of an always dispersion-free dc geoelectric deep sounding.« less

Analysis of synthetic diamond single crystals by X-ray topography and double-crystal diffractometry

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

Prokhorov, I. A., E-mail: igor.prokhorov@mail.ru; Ralchenko, V. G.; Bolshakov, A. P.

2013-12-15

Structural features of diamond single crystals synthesized under high pressure and homoepitaxial films grown by chemical vapor deposition (CVD) have been analyzed by double-crystal X-ray diffractometry and topography. The conditions of a diffraction analysis of diamond crystals using Ge monochromators have been optimized. The main structural defects (dislocations, stacking faults, growth striations, second-phase inclusions, etc.) formed during crystal growth have been revealed. The nitrogen concentration in high-pressure/high-temperature (HPHT) diamond substrates is estimated based on X-ray diffraction data. The formation of dislocation bundles at the film-substrate interface in the epitaxial structures has been revealed by plane-wave topography; these dislocations are likelymore » due to the relaxation of elastic macroscopic stresses caused by the lattice mismatch between the substrate and film. The critical thicknesses of plastic relaxation onset in CVD diamond films are calculated. The experimental techniques for studying the real diamond structure in optimizing crystal-growth technology are proven to be highly efficient.« less

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

USGS Publications Warehouse

Frankel, Arthur; Thorne, Paul; Rohay, Alan

2014-01-01

This report describes the results of ground-motion simulations of earthquakes using three-dimensional (3D) and one-dimensional (1D) crustal models conducted for the probabilistic seismic hazard assessment (PSHA) of the Hanford facility, Washington, under the Senior Seismic Hazard Analysis Committee (SSHAC) guidelines. The first portion of this report demonstrates that the 3D seismic velocity model for the area produces synthetic seismograms with characteristics (spectral response values, duration) that better match those of the observed recordings of local earthquakes, compared to a 1D model with horizontal layers. The second part of the report compares the response spectra of synthetics from 3D and 1D models for moment magnitude (M) 6.6–6.8 earthquakes on three nearby faults and for a dipping plane wave source meant to approximate regional S-waves from a Cascadia great earthquake. The 1D models are specific to each site used for the PSHA. The use of the 3D model produces spectral response accelerations at periods of 0.5–2.0 seconds as much as a factor of 4.5 greater than those from the 1D models for the crustal fault sources. The spectral accelerations of the 3D synthetics for the Cascadia plane-wave source are as much as a factor of 9 greater than those from the 1D models. The differences between the spectral accelerations for the 3D and 1D models are most pronounced for sites with thicker supra-basalt sediments and for stations with earthquakes on the Rattlesnake Hills fault and for the Cascadia plane-wave source.

High-frequency techniques for RCS prediction of plate geometries

NASA Technical Reports Server (NTRS)

Balanis, Constantine A.; Polka, Lesley A.

1992-01-01

The principal-plane scattering from perfectly conducting and coated strips and rectangular plates is examined. Previous reports have detailed Geometrical Theory of Diffraction/Uniform Theory of Diffraction (GTD/UTD) solutions for these geometries. The GTD/UTD solution for the perfectly conducting plate yields monostatic radar cross section (RCS) results that are nearly identical to measurements and results obtained using the Moment Method (MM) and the Extended Physical Theory of Diffraction (EPTD). This was demonstrated in previous reports. The previous analysis is extended to bistatic cases. GTD/UTD results for the principal-plane scattering from a perfectly conducting, infinite strip are compared to MM and EPTD data. A comprehensive overview of the advantages and disadvantages of the GTD/UTD and of the EPTD and a detailed analysis of the results from both methods are provided. Several previous reports also presented preliminary discussions and results for a GTD/UTD model of the RCS of a coated, rectangular plate. Several approximations for accounting for the finite coating thickness, plane-wave incidence, and far-field observation were discussed. Here, these approximations are replaced by a revised wedge diffraction coefficient that implicitly accounts for a coating on a perfect conductor, plane-wave incidence, and far-field observation. This coefficient is computationally more efficient than the previous diffraction coefficient because the number of Maliuzhinets functions that must be calculated using numerical integration is reduced by a factor of 2. The derivation and the revised coefficient are presented in detail for the hard polarization case. Computations and experimental data are also included. The soft polarization case is currently under investigation.

Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms

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

Pask, J E; Sukumar, N; Guney, M

2011-02-28

Over the course of the past two decades, quantum mechanical calculations have emerged as a key component of modern materials research. However, the solution of the required quantum mechanical equations is a formidable task and this has severely limited the range of materials systems which can be investigated by such accurate, quantum mechanical means. The current state of the art for large-scale quantum simulations is the planewave (PW) method, as implemented in now ubiquitous VASP, ABINIT, and QBox codes, among many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points inmore » space, and in which every basis function overlaps every other at every point, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires substantial nonlocal communications in parallel implementations, placing critical limits on scalability. In recent years, real-space methods such as finite-differences (FD) and finite-elements (FE) have been developed to address these deficiencies by reformulating the required quantum mechanical equations in a strictly local representation. However, while addressing both resolution and parallel-communications problems, such local real-space approaches have been plagued by one key disadvantage relative to planewaves: excessive degrees of freedom (grid points, basis functions) needed to achieve the required accuracies. And so, despite critical limitations, the PW method remains the standard today. In this work, we show for the first time that this key remaining disadvantage of real-space methods can in fact be overcome: by building known atomic physics into the solution process using modern partition-of-unity (PU) techniques in finite element analysis. Indeed, our results show order-of-magnitude reductions in basis size relative to state-of-the-art planewave based methods. The method developed here is completely general, applicable to any crystal symmetry and to both metals and insulators alike. We have developed and implemented a full self-consistent Kohn-Sham method, including both total energies and forces for molecular dynamics, and developed a full MPI parallel implementation for large-scale calculations. We have applied the method to the gamut of physical systems, from simple insulating systems with light atoms to complex d- and f-electron systems, requiring large numbers of atomic-orbital enrichments. In every case, the new PU FE method attained the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the current state-of-the-art PW method. Finally, our initial MPI implementation has shown excellent parallel scaling of the most time-critical parts of the code up to 1728 processors, with clear indications of what will be required to achieve comparable scaling for the rest. Having shown that the key remaining disadvantage of real-space methods can in fact be overcome, the work has attracted significant attention: with sixteen invited talks, both domestic and international, so far; two papers published and another in preparation; and three new university and/or national laboratory collaborations, securing external funding to pursue a number of related research directions. Having demonstrated the proof of principle, work now centers on the necessary extensions and optimizations required to bring the prototype method and code delivered here to production applications.« less

Deblending of simultaneous-source data using iterative seislet frame thresholding based on a robust slope estimation

NASA Astrophysics Data System (ADS)

Zhou, Yatong; Han, Chunying; Chi, Yue

2018-06-01

In a simultaneous source survey, no limitation is required for the shot scheduling of nearby sources and thus a huge acquisition efficiency can be obtained but at the same time making the recorded seismic data contaminated by strong blending interference. In this paper, we propose a multi-dip seislet frame based sparse inversion algorithm to iteratively separate simultaneous sources. We overcome two inherent drawbacks of traditional seislet transform. For the multi-dip problem, we propose to apply a multi-dip seislet frame thresholding strategy instead of the traditional seislet transform for deblending simultaneous-source data that contains multiple dips, e.g., containing multiple reflections. The multi-dip seislet frame strategy solves the conflicting dip problem that degrades the performance of the traditional seislet transform. For the noise issue, we propose to use a robust dip estimation algorithm that is based on velocity-slope transformation. Instead of calculating the local slope directly using the plane-wave destruction (PWD) based method, we first apply NMO-based velocity analysis and obtain NMO velocities for multi-dip components that correspond to multiples of different orders, then a fairly accurate slope estimation can be obtained using the velocity-slope conversion equation. An iterative deblending framework is given and validated through a comprehensive analysis over both numerical synthetic and field data examples.

Designing Superhard Materials by Incorporating Boron Into Heavy Transition Metals

NASA Astrophysics Data System (ADS)

Liang, Yongcheng; Li, Anhu; Zhao, Jianzhi; Zhang, Wenqing

First-principles calculations on the incompressibility, elasticity and hardness of the Os, OsB2, Re, and ReB2 materials have systematically been performed by the plane-wave basis pseudopotential method. Transition metals Os and Re, which have high bulk modulus but low hardness, can be converted into hard materials by combining them with small B atoms. Moreover, electronic and structural mechanisms of ReB2 and OsB2 are analyzed in detail and compared. It is shown that incorporating small B atoms into heavy transition metals should be a valid pathway to obtain new superhard materials.

Mott Transition in GdMnO3: an Ab Initio Study

NASA Astrophysics Data System (ADS)

Ferreira, W. S.; Moreira, E.; Frazão, N. F.

2018-04-01

Orthorhombic GdMnO3 is studied using density functional theory considering the pseudo-potential plane-wave method within local-spin-density approximation, LSDA. The electronic band structure and density of states, for several hydrostatic pressures, are studied. The Mott transition was observed at 60 GPa. Calculated lattice parameters are close to the experimental measurements, and some indirect band gaps (S→Γ) were obtained within the LSDA level of calculation, between the occupied O-2 p and unoccupied Gd-4 f states. The variation of the gap reduces with increasing pressure, being well fitted to a quadratic function.

Process of establishing a plane-wave system on ice cover over a dipole moving uniformly in an ideal fluid column

NASA Astrophysics Data System (ADS)

Il'ichev, A. T.; Savin, A. S.

2017-12-01

We consider a planar evolution problem for perturbations of the ice cover by a dipole starting its uniform rectilinear horizontal motion in a column of an initially stationary fluid. Using asymptotic Fourier analysis, we show that at supercritical velocities, waves of two types form on the water-ice interface. We describe the process of establishing these waves during the dipole motion. We assume that the fluid is ideal and incompressible and its motion is potential. The ice cover is modeled by the Kirchhoff-Love plate.

NMR and NQR parameters of ethanol crystal

NASA Astrophysics Data System (ADS)

Milinković, M.; Bilalbegović, G.

2012-04-01

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

NASA Astrophysics Data System (ADS)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

Circularly polarized guided modes in dielectrically chiral photonic crystal fiber.

PubMed

Li, Junqing; Su, Qiyao; Cao, Yusheng

2010-08-15

The effect of dielectric chirality on the polarization states and mode indices of guided modes in photonic crystal fiber (PCF) is investigated by a modified plane-wave expansion (PWE) method. Using a solid-core chiral PCF as a numerical example, we show that circular polarization is the eigenstate of the fundamental mode. Mode index divergence between right-handed circularly polarized (RCP) and left-handed circularly polarized (LCP) states is demonstrated. Chirality's effect on mode index and circular birefringence (CB) in such a PCF is found to be similar to that in bulk chiral media.

Simulation of wave propagation in three-dimensional random media

NASA Astrophysics Data System (ADS)

Coles, Wm. A.; Filice, J. P.; Frehlich, R. G.; Yadlowsky, M.

1995-04-01

Quantitative error analyses for the simulation of wave propagation in three-dimensional random media, when narrow angular scattering is assumed, are presented for plane-wave and spherical-wave geometry. This includes the errors that result from finite grid size, finite simulation dimensions, and the separation of the two-dimensional screens along the propagation direction. Simple error scalings are determined for power-law spectra of the random refractive indices of the media. The effects of a finite inner scale are also considered. The spatial spectra of the intensity errors are calculated and compared with the spatial spectra of

Supersymmetric Yang-Mills theory on conformal supergravity backgrounds in ten dimensions

NASA Astrophysics Data System (ADS)

de Medeiros, Paul; Figueroa-O'Farrill, José

2016-03-01

We consider bosonic supersymmetric backgrounds of ten-dimensional conformal supergravity. Up to local conformal isometry, we classify the maximally supersymmetric backgrounds, determine their conformal symmetry superalgebras and show how they arise as near-horizon geometries of certain half-BPS backgrounds or as a plane-wave limit thereof. We then show how to define Yang-Mills theory with rigid supersymmetry on any supersymmetric conformal supergravity background and, in particular, on the maximally supersymmetric backgrounds. We conclude by commenting on a striking resemblance between the supersymmetric backgrounds of ten-dimensional conformal supergravity and those of eleven-dimensional Poincaré supergravity.

Waveguide Calibrator for Multi-Element Probe Calibration

NASA Technical Reports Server (NTRS)

Sommerfeldt, Scott D.; Blotter, Jonathan D.

2007-01-01

A calibrator, referred to as the spider design, can be used to calibrate probes incorporating multiple acoustic sensing elements. The application is an acoustic energy density probe, although the calibrator can be used for other types of acoustic probes. The calibrator relies on the use of acoustic waveguide technology to produce the same acoustic field at each of the sensing elements. As a result, the sensing elements can be separated from each other, but still calibrated through use of the acoustic waveguides. Standard calibration techniques involve placement of an individual microphone into a small cavity with a known, uniform pressure to perform the calibration. If a cavity is manufactured with sufficient size to insert the energy density probe, it has been found that a uniform pressure field can only be created at very low frequencies, due to the size of the probe. The size of the energy density probe prevents one from having the same pressure at each microphone in a cavity, due to the wave effects. The "spider" design probe is effective in calibrating multiple microphones separated from each other. The spider design ensures that the same wave effects exist for each microphone, each with an indivdual sound path. The calibrator s speaker is mounted at one end of a 14-cm-long and 4.1-cm diameter small plane-wave tube. This length was chosen so that the first evanescent cross mode of the plane-wave tube would be attenuated by about 90 dB, thus leaving just the plane wave at the termination plane of the tube. The tube terminates with a small, acrylic plate with five holes placed symmetrically about the axis of the speaker. Four ports are included for the four microphones on the probe. The fifth port is included for the pre-calibrated reference microphone. The ports in the acrylic plate are in turn connected to the probe sensing elements via flexible PVC tubes. These five tubes are the same length, so the acoustic wave effects are the same in each tube. The flexible nature of the tubes allows them to be positioned so that each tube terminates at one of the microphones of the energy density probe, which is mounted in the acrylic structure, or the calibrated reference microphone. Tests performed verify that the pressure did not vary due to bends in the tubes. The results of these tests indicate that the average sound pressure level in the tubes varied by only 0.03 dB as the tubes were bent to various angles. The current calibrator design is effective up to a frequency of approximately 4.5 kHz. This upper design frequency is largely due to the diameter of the plane-wave tubes.

A quantum-mechanics molecular-mechanics scheme for extended systems

NASA Astrophysics Data System (ADS)

Hunt, Diego; Sanchez, Veronica M.; Scherlis, Damián A.

2016-08-01

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

A quantum-mechanics molecular-mechanics scheme for extended systems.

PubMed

Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A

2016-08-24

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

High PRF ultrafast sliding compound doppler imaging: fully qualitative and quantitative analysis of blood flow

NASA Astrophysics Data System (ADS)

Kang, Jinbum; Jang, Won Seuk; Yoo, Yangmo

2018-02-01

Ultrafast compound Doppler imaging based on plane-wave excitation (UCDI) can be used to evaluate cardiovascular diseases using high frame rates. In particular, it provides a fully quantifiable flow analysis over a large region of interest with high spatio-temporal resolution. However, the pulse-repetition frequency (PRF) in the UCDI method is limited for high-velocity flow imaging since it has a tradeoff between the number of plane-wave angles (N) and acquisition time. In this paper, we present high PRF ultrafast sliding compound Doppler imaging method (HUSDI) to improve quantitative flow analysis. With the HUSDI method, full scanline images (i.e. each tilted plane wave data) in a Doppler frame buffer are consecutively summed using a sliding window to create high-quality ensemble data so that there is no reduction in frame rate and flow sensitivity. In addition, by updating a new compounding set with a certain time difference (i.e. sliding window step size or L), the HUSDI method allows various Doppler PRFs with the same acquisition data to enable a fully qualitative, retrospective flow assessment. To evaluate the performance of the proposed HUSDI method, simulation, in vitro and in vivo studies were conducted under diverse flow circumstances. In the simulation and in vitro studies, the HUSDI method showed improved hemodynamic representations without reducing either temporal resolution or sensitivity compared to the UCDI method. For the quantitative analysis, the root mean squared velocity error (RMSVE) was measured using 9 angles (-12° to 12°) with L of 1-9, and the results were found to be comparable to those of the UCDI method (L  =  N  =  9), i.e.  ⩽0.24 cm s-1, for all L values. For the in vivo study, the flow data acquired from a full cardiac cycle of the femoral vessels of a healthy volunteer were analyzed using a PW spectrogram, and arterial and venous flows were successfully assessed with high Doppler PRF (e.g. 5 kHz at L  =  4). These results indicate that the proposed HUSDI method can improve flow visualization and quantification with a higher frame rate, PRF and flow sensitivity in cardiovascular imaging.

High PRF ultrafast sliding compound doppler imaging: fully qualitative and quantitative analysis of blood flow.

PubMed

Kang, Jinbum; Jang, Won Seuk; Yoo, Yangmo

2018-02-09

Ultrafast compound Doppler imaging based on plane-wave excitation (UCDI) can be used to evaluate cardiovascular diseases using high frame rates. In particular, it provides a fully quantifiable flow analysis over a large region of interest with high spatio-temporal resolution. However, the pulse-repetition frequency (PRF) in the UCDI method is limited for high-velocity flow imaging since it has a tradeoff between the number of plane-wave angles (N) and acquisition time. In this paper, we present high PRF ultrafast sliding compound Doppler imaging method (HUSDI) to improve quantitative flow analysis. With the HUSDI method, full scanline images (i.e. each tilted plane wave data) in a Doppler frame buffer are consecutively summed using a sliding window to create high-quality ensemble data so that there is no reduction in frame rate and flow sensitivity. In addition, by updating a new compounding set with a certain time difference (i.e. sliding window step size or L), the HUSDI method allows various Doppler PRFs with the same acquisition data to enable a fully qualitative, retrospective flow assessment. To evaluate the performance of the proposed HUSDI method, simulation, in vitro and in vivo studies were conducted under diverse flow circumstances. In the simulation and in vitro studies, the HUSDI method showed improved hemodynamic representations without reducing either temporal resolution or sensitivity compared to the UCDI method. For the quantitative analysis, the root mean squared velocity error (RMSVE) was measured using 9 angles (-12° to 12°) with L of 1-9, and the results were found to be comparable to those of the UCDI method (L  =  N  =  9), i.e.  ⩽0.24 cm s -1 , for all L values. For the in vivo study, the flow data acquired from a full cardiac cycle of the femoral vessels of a healthy volunteer were analyzed using a PW spectrogram, and arterial and venous flows were successfully assessed with high Doppler PRF (e.g. 5 kHz at L  =  4). These results indicate that the proposed HUSDI method can improve flow visualization and quantification with a higher frame rate, PRF and flow sensitivity in cardiovascular imaging.

On the measurement of airborne, angular-dependent sound transmission through supercritical bars.

PubMed

Shaw, Matthew D; Anderson, Brian E

2012-10-01

The coincidence effect is manifested by maximal sound transmission at angles at which trace wave number matching occurs. Coincidence effect theory is well-defined for unbounded thin plates using plane-wave excitation. However, experimental results for finite bars are known to diverge from theory near grazing angles. Prior experimental work has focused on pulse excitation. An experimental setup has been developed to observe coincidence using continuous- wave excitation and phased-array methods. Experimental results with an aluminum bar exhibit maxima at the predicted angles, showing that coincidence is observable using continuous waves. Transmission near grazing angles is seen to diverge from infinite plate theory.

X-ray plane-wave diffraction effects in a crystal with third-order nonlinearity

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

Balyan, M. K., E-mail: mbalyan@ysu.am

The two-wave dynamical diffraction in the Laue geometry has been theoretically considered for a plane X-ray wave in a crystal with a third-order nonlinear response to the external field. An analytical solution to the problem stated is found for certain diffraction conditions. A nonlinear pendulum effect is analyzed. The nonlinear extinction length is found to depend on the incident-wave intensity. A pendulum effect of a new type is revealed: the intensities of the transmitted and diffracted waves periodically depend on the incidentwave intensity at a fixed crystal thickness. The rocking curves and Borrmann nonlinear effect are numerically calculated.

Experimental study of the dynamics of a ruby laser pumped by a CW argon-ion laser

NASA Technical Reports Server (NTRS)

Afzal, R. S.; Lin, W. P.; Lawandy, N. M.

1989-01-01

A study of the dynamics of a ruby laser pumped by a CW argon-ion laser is presented. The ruby laser is predominantly stable but has two accessible unstable states. One state exhibits chaotic output, while the other results in regular self-pulsing. The conditions needed for instability are discussed and homodyne spectra and temporal maps of the phase-space attractors are obtained. In addition, a numerical simulation of nonlinear beam propagation in ruby is presented that shows that strong deviations from plane-wave behavior exist, and that transverse effects must be incorporated into theoretical models of the instability.

Experimental Study of Exclusive H2(e,e'p)n Reaction Mechanisms at High Q2

NASA Astrophysics Data System (ADS)

Egiyan, K. S.; Asryan, G.; Gevorgyan, N.; Griffioen, K. A.; Laget, J. M.; Kuhn, S. E.; Adams, G.; Amaryan, M. J.; Ambrozewicz, P.; Anghinolfi, M.; Audit, G.; Avakian, H.; Bagdasaryan, H.; Baillie, N.; Ball, J. P.; Baltzell, N. A.; Barrow, S.; Batourine, V.; Battaglieri, M.; Bedlinskiy, I.; Bektasoglu, M.; Bellis, M.; Benmouna, N.; Berman, B. L.; Biselli, A. S.; Blaszczyk, L.; Bouchigny, S.; Boiarinov, S.; Bradford, R.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Bültmann, S.; Burkert, V. D.; Butuceanu, C.; Calarco, J. R.; Careccia, S. L.; Carman, D. S.; Cazes, A.; Chen, S.; Cole, P. L.; Collins, P.; Coltharp, P.; Cords, D.; Corvisiero, P.; Crabb, D.; Crede, V.; Cummings, J. P.; Dashyan, N.; de Masi, R.; de Vita, R.; de Sanctis, E.; Degtyarenko, P. V.; Denizli, H.; Dennis, L.; Deur, A.; Dharmawardane, K. V.; Dickson, R.; Djalali, C.; Dodge, G. E.; Donnelly, J.; Doughty, D.; Dugger, M.; Dytman, S.; Dzyubak, O. P.; Egiyan, H.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fatemi, R.; Fedotov, G.; Feldman, G.; Feuerbach, R. J.; Fersch, R.; Garçon, M.; Gavalian, G.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gonenc, A.; Gordon, C. I. O.; Gothe, R. W.; Guidal, M.; Guillo, M.; Guler, N.; Guo, L.; Gyurjyan, V.; Hadjidakis, C.; Hafidi, K.; Hakobyan, H.; Hakobyan, R. S.; Hanretty, C.; Hardie, J.; Hersman, F. W.; Hicks, K.; Hleiqawi, I.; Holtrop, M.; Hyde-Wright, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Ito, M. M.; Jenkins, D.; Jo, H. S.; Joo, K.; Juengst, H. G.; Kalantarians, N.; Kellie, J. D.; Khandaker, M.; Kim, W.; Klein, A.; Klein, F. J.; Klimenko, A. V.; Kossov, M.; Krahn, Z.; Kramer, L. H.; Kubarovsky, V.; Kuhn, J.; Kuleshov, S. V.; Lachniet, J.; Langheinrich, J.; Lawrence, D.; Li, Ji; Livingston, K.; Lu, H. Y.; MacCormick, M.; Marchand, C.; Markov, N.; Mattione, P.; McAleer, S.; McKinnon, B.; McNabb, J. W. C.; Mecking, B. A.; Mehrabyan, S.; Melone, J. J.; Mestayer, M. D.; Meyer, C. A.; Mibe, T.; Mikhailov, K.; Minehart, R.; Mirazita, M.; Miskimen, R.; Mokeev, V.; Moriya, K.; Morrow, S. A.; Moteabbed, M.; Mueller, J.; Munevar, E.; Mutchler, G. S.; Nadel-Turonski, P.; Nasseripour, R.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Niczyporuk, B. B.; Niroula, M. R.; Niyazov, R. A.; Nozar, M.; O'Rielly, G. V.; Osipenko, M.; Ostrovidov, A. I.; Park, K.; Pasyuk, E.; Paterson, C.; Anefalos Pereira, S.; Pierce, J.; Pivnyuk, N.; Pocanic, D.; Pogorelko, O.; Pozdniakov, S.; Preedom, B. M.; Price, J. W.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Riccardi, G.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Ronchetti, F.; Rosner, G.; Rossi, P.; Sabatié, F.; Salamanca, J.; Salgado, C.; Santoro, J. P.; Sapunenko, V.; Schumacher, R. A.; Serov, V. S.; Sharabian, Y. G.; Shvedunov, N. V.; Skabelin, A. V.; Smith, E. S.; Smith, L. C.; Sober, D. I.; Sokhan, D.; Stavinsky, A.; Stepanyan, S. S.; Stepanyan, S.; Stokes, B. E.; Stoler, P.; Strauch, S.; Taiuti, M.; Tedeschi, D. J.; Thoma, U.; Tkabladze, A.; Tkachenko, S.; Todor, L.; Tur, C.; Ungaro, M.; Vineyard, M. F.; Vlassov, A. V.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Williams, M.; Wolin, E.; Wood, M. H.; Yegneswaran, A.; Zana, L.; Zhang, J.; Zhao, B.; Zhao, Z. W.

2007-06-01

The reaction H2(e,e'p)n has been studied with full kinematic coverage for photon virtuality 1.75

Surface relief structures for multiple beam LO generation

NASA Technical Reports Server (NTRS)

Veldkamp, W. B.

1980-01-01

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

An Astrometric Observation of Binary Star System WDS 15559-0210 at the Great Basin Observatory

NASA Astrophysics Data System (ADS)

Musegades, Lila; Niebuhr, Cole; Graham, Mackenzie; Poore, Andrew; Freed, Rachel; Kenney, John; Genet, Russell

2018-04-01

Researchers at Concordia University Irvine measured the position angle and separation of the double star system WDS 15559-0210 using a SBIG STX-16803 CCD camera on the PlaneWave 0.7-m CDK 700 telescope at the Great Basin Observatory. Images of the binary star system were measured using AstroImageJ software. Twenty observations of WDS 15559-0210 were measured and analyzed. The calculated mean resulted in a position angle of 345.95° and a separation of 5.94". These measurements were consistent with the previous values for this binary system listed in the Washington Double Star Catalog.

Effects of Impulsive Pile-Driving Exposure on Fishes.

PubMed

Casper, Brandon M; Carlson, Thomas J; Halvorsen, Michele B; Popper, Arthur N

2016-01-01

Six species of fishes were tested under aquatic far-field, plane-wave acoustic conditions to answer several key questions regarding the effects of exposure to impulsive pile driving. The issues addressed included which sound levels lead to the onset of barotrauma injuries, how these levels differ between fishes with different types of swim bladders, the recovery from barotrauma injuries, and the potential effects exposure might have on the auditory system. The results demonstrate that the current interim criteria for pile-driving sound exposures are 20 dB or more below the actual sound levels that result in the onset of physiological effects on fishes.

Radiative capture of cold neutrons by protons and deuteron photodisintegration with twisted beams

NASA Astrophysics Data System (ADS)

Afanasev, Andrei; Serbo, Valeriy G.; Solyanik, Maria

2018-05-01

We consider two basic nuclear reactions: capture of neutrons by protons, n + p → γ + d, and its time-reversed counterpart, photodisintegration of the deuteron, γ + d → n + p. In both of these cases we assume that the incoming beam of neutrons or photons is ‘twisted’ by having an azimuthal phase dependence, i.e., it carries an additional angular momentum along its direction of propagation. Taking a low-energy limit of these reactions, we derive relations between corresponding transition amplitudes and cross sections with plane-wave beams and twisted beams. Implications for experiments with twisted cold neutrons and twisted photon beams are discussed.

Track structure: time evolution from physics to chemistry.

PubMed

Dingfelder, M

2006-01-01

This review discusses interaction cross sections of charged particles (electrons, protons, light ions) with atoms and molecules. The focus is on biological relevant targets like liquid water which serves as a substitute of soft tissue in most Monte Carlo codes. The spatial distribution of energy deposition patterns by different radiation qualities and their importance to the time evolution from the physical to the chemical stage or radiation response is discussed. The determination of inelastic interaction cross sections for charged particles in condensed matter is discussed within the relativistic plane-wave Born approximation and semi-empirical models. The dielectric-response-function of liquid water is discussed.

Application of optical interferometry in focused acoustic field measurement

NASA Astrophysics Data System (ADS)

Wang, Yuebing; Sun, Min; Cao, Yonggang; Zhu, Jiang

2018-07-01

Optical interferometry has been successfully applied in measuring acoustic pressures in plane-wave fields and spherical-wave fields. In this paper, the "effective" refractive index for focused acoustic fields was developed, through numerical simulation and experiments, the feasibility of the optical method in measuring acoustic fields of focused transducers was proved. Compared with the results from a membrane hydrophone, it was concluded that the optical method has good spatial resolution and is suitable for detecting focused fields with fluctuant distributions. The influences of a few factors (the generated lamb wave, laser beam directivity, etc.) were analyzed, and corresponding suggestions were proposed for effective application of this technology.

Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells

NASA Astrophysics Data System (ADS)

Dima, R. S.; Maluta, N. E.; Maphanga, R. R.; Sankaran, V.

2017-10-01

Titanium dioxide (TiO2) polymorphs are widely used in many energy-related applications due to their peculiar electronic and physicochemical properties. The electronic structures of brookite TiO2 surfaces doped with transition metal ruthenium have been investigated by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total EnergyPackage) code in Materials Studio of Accelrys Inc. The surface structures of Ru doped TiO2 were constructed by cleaving the 1 × 1 × 1 optimized bulk structure of brookite TiO2. The results indicate that Ru doping can narrow the band gap of TiO2, leading to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. The theoretical calculations could provide meaningful guide to develop more active photocatalysts with visible light response.

Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

NASA Astrophysics Data System (ADS)

Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

2018-05-01

The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

Transitioning NWChem to the Next Generation of Manycore Machines

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

Bylaska, Eric J.; Apra, E; Kowalski, Karol

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanicsmore » molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.« less

Calculation of photonic bandgap for 2D hexagonal and square structure base on hybrid polymer material

NASA Astrophysics Data System (ADS)

Hidayat, S.; Riveli, N.

2018-05-01

We have calculated 2D photonic crystal band gap using plane-wave expansion method. The studied model of structures is hexagonal lattice and square lattice of rod cylinder in air. We have simulated the dispersion relation of it structure using hybrid polymer as rod material. The parameter structures are nrod = 1.5, nhole = 1, and rrod = 0.25a, where a is lattice constant. We found the distributed feedback occurs at the edge of upper band or frequency at 0.66 (a/λ). In our experimental work, we have successfully fabricated the 2D photonic crystal from hybrid polymer incorporated with organic dye laser. The lasing characteristics ware investigated using strip-line excitation light of SHG Nd-YAG laser (λ=532 nm). The lasing wavelengths for hexagonal structure are observed at 606 nm and 621 nm for photonic crystal period of 400 nm and 410 nm, respectively. λ=532 nm). Whereas the square structure, the lasing wavelengths are observed at (588 nm ± 2) and (606 nm ± 2 nm) for grating period of 391 nm and 405 nm.

Acoustic near-field characteristics of a conical, premixed flame

NASA Astrophysics Data System (ADS)

Lee, Doh-Hyoung; Lieuwen, Tim C.

2003-01-01

The occurrence of self-excited pressure oscillations routinely plagues the development of combustion systems. These oscillations are often driven by interactions between the flame and acoustic perturbations. This study was performed to characterize the structure of the acoustic field in the near field of the flame and the manner in which it is influenced by oscillation frequency, combustor geometry, flame length and temperature ratio. The results of these calculations indicate that the acoustic velocity has primarily one- and two-dimensional features near the flame tip and base, respectively. The magnitude of the radial velocity components increases with temperature ratio across the flame, while their axial extent increases with frequency. However, the acoustic pressure has primarily one-dimensional characteristics. They also show that the acoustic field structure exhibits only moderate dependencies upon area expansion and flame temperature ratio for values typical of practical systems. Finally, they show that the local characteristics of the acoustic field, as well as the overall plane-wave reflection coefficient, exhibit a decreasing dependence upon the flame length as the area expansion ratio increases.

Acoustic near-field characteristics of a conical, premixed flame.

PubMed

Lee, Doh-Hyoung; Lieuwen, Tim C

2003-01-01

The occurrence of self-excited pressure oscillations routinely plagues the development of combustion systems. These oscillations are often driven by interactions between the flame and acoustic perturbations. This study was performed to characterize the structure of the acoustic field in the near field of the flame and the manner in which it is influenced by oscillation frequency, combustor geometry, flame length and temperature ratio. The results of these calculations indicate that the acoustic velocity has primarily one- and two-dimensional features near the flame tip and base, respectively. The magnitude of the radial velocity components increases with temperature ratio across the flame, while their axial extent increases with frequency. However, the acoustic pressure has primarily one-dimensional characteristics. They also show that the acoustic field structure exhibits only moderate dependencies upon area expansion and flame temperature ratio for values typical of practical systems. Finally, they show that the local characteristics of the acoustic field, as well as the overall plane-wave reflection coefficient, exhibit a decreasing dependence upon the flame length as the area expansion ratio increases.

Effect of strain on the electronic structure and optical properties of germanium

NASA Astrophysics Data System (ADS)

Wen, Shumin; Zhao, Chunwang; Li, Jijun; Hou, Qingyu

2018-05-01

The effects of biaxial strain parallel to the (001) plane on the electronic structures and optical properties of Ge are calculated using the first-principles plane-wave pseudopotential method based on density functional theory. The screened-exchange local-density approximation function was used to obtain more reliable band structures, while strain was changed from ‑4% to +4%. The results show that the bandgap of Ge decreases with the increase of strain. Ge becomes a direct-bandgap semiconductor when the tensile strain reaches to 2%, which is in good agreement with the experimental results. The density of electron states of strained Ge becomes more localized. The tensile strain can increase the static dielectric constant distinctly, whereas the compressive strain can decrease the static dielectric constant slightly. The strain makes the absorption band edge move toward low energy. Both the tensile strain and compressive strain can significantly increase the reflectivity in the range from 7 eV to 14 eV. The tensile strain can decrease the optical conductivity, but the compressive strain can increase the optical conductivity significantly.

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

PubMed

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

2015-12-10

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

Mechanical, lattice dynamical and electronic properties of CeO2 at high pressure: First-principles studies

NASA Astrophysics Data System (ADS)

Li, Mei; Jia, Huiling; Li, Xueyan; Liu, Xuejie

2016-01-01

The elastic constants (Cij), bulk modulus (B), shear modulus (G) and elastic modulus (E) of cubic fluorite CeO2 under high pressure have been studied using the plane-wave pseudopotential method based on density functional theory. The calculated results show that the mechanical properties (Cij, B, G and E) of CeO2 increase with increasing pressure, and the phase transition of CeO2 occurs beyond the pressure of 130 GPa. From the calculated phonon spectrum using Parlinsk-Li-Kawasoe method, we found that CeO2 appears imaginary frequency at 140 GPa, which indicates phase transition. The energy band, density of states and charge density of CeO2 under high pressure are calculated using GGA+U method. It is found that the high pressure makes the electron delocalization and Ce-O covalent bonding enhanced. As pressure increases, the band gap between O2p and Ce4f states near the Fermi level increases, and CeO2 nonmetallic nature promotes. The present research results in a better understanding of how CeO2 responds to compression.

Symmetry-enriched Bose-Einstein condensates in a spin-orbit-coupled bilayer system

NASA Astrophysics Data System (ADS)

Cheng, Jia-Ming; Zhou, Xiang-Fa; Zhou, Zheng-Wei; Guo, Guang-Can; Gong, Ming

2018-01-01

We consider the fate of Bose-Einstein condensation with time-reversal symmetry and inversion symmetry in a spin-orbit-coupled bilayer system. When these two symmetry operators commute, all the single-particle bands are exactly twofold degenerate in the momentum space. The scattering in the twofold-degenerate rings can relax the spin-momentum locking effect from spin-orbit-coupling interaction and thus can realize the spin-polarized plane-wave phase even when the interparticle interaction dominates. When these two operators anticommute, the lowest two bands may have the same minimal energy, but with totally different spin structures. As a result, the competition between different condensates in these two energetically degenerate rings can give rise to different stripe phases with atoms condensed at two or four collinear momenta. We find that the crossover between these two cases is accompanied by the excited band condensation when the interference energy can overcome the increased single-particle energy in the excited band. This effect is not based on strong interaction and thus can be realized even with moderate interaction strength.

Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications

NASA Astrophysics Data System (ADS)

Çakır, D.; Gülseren, O.; Mete, E.; Ellialtıoǧlu, Ş.

2009-07-01

Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both unreconstructed (UR) and reconstructed (RC) anatase TiO2(001) surfaces. All dye molecules form strong chemical bonds with surface in the most favorable adsorption structures. In UR-BrGly, RC-BrGly, and RC-BrAsp cases, we have observed that highest occupied molecular orbital and lowest unoccupied molecular orbital levels of molecules appear within band gap and conduction-band region, respectively. Moreover, we have obtained a gap narrowing upon adsorption of BrPDI on the RC surface. Because of the reduction in effective band gap of surface-dye system and possibly achieving the visible-light activity, these results are valuable for photovoltaic and photocatalytic applications. We have also considered the effects of hydration of surface to the binding of BrPDI. It has been found that the binding energy drops significantly for the completely hydrated surfaces.

Comparisons of Calculations with PARTRAC and NOREC: Transport of Electrons in Liquid Water

PubMed Central

Dingfelder, M.; Ritchie, R. H.; Turner, J. E.; Friedland, W.; Paretzke, H. G.; Hamm, R. N.

2013-01-01

Monte Carlo computer models that simulate the detailed, event-by-event transport of electrons in liquid water are valuable for the interpretation and understanding of findings in radiation chemistry and radiation biology. Because of the paucity of experimental data, such efforts must rely on theoretical principles and considerable judgment in their development. Experimental verification of numerical input is possible to only a limited extent. Indirect support for model validity can be gained from a comparison of details between two independently developed computer codes as well as the observable results calculated with them. In this study, we compare the transport properties of electrons in liquid water using two such models, PARTRAC and NOREC. Both use interaction cross sections based on plane-wave Born approximations and a numerical parameterization of the complex dielectric response function for the liquid. The models are described and compared, and their similarities and differences are highlighted. Recent developments in the field are discussed and taken into account. The calculated stopping powers, W values, and slab penetration characteristics are in good agreement with one another and with other independent sources. PMID:18439039

Holographic recording properties in thick films of ULSH-500 photopolymer

NASA Astrophysics Data System (ADS)

Waldman, David A.; Li, H.-Y. S.; Cetin, Erdem A.

1998-06-01

The photopolymer holographic recording materials, ULSH-500, based upon cationic ring-opening polymerization, has been further optimized for recording in an increased film thickness of 200 micrometers . The dynamic range attained, at least M/# equals 16, is substantially greater than previously reported, while concurrently the inherent low transverse shrinkage and high sensitivity characteristics of the material have been retained. Dynamic range or cumulative grating strength, (Sigma) (eta) i0.5, has been determined from co-locationally recorded peristrophic and angle multiplexed plane-wave gratings which exhibit low diffraction efficiencies between about 0.1 and 0.2%. Good Bragg selectivity consistent with the imaged thickness and sinc2 function behavior is observed for the multiplexed holograms, and both the angular response and the diffraction efficiency are stable without the need for post-imaging fixing procedures. Sensitivity is in the range of 1 to 10 cm/mJ, and the refractive index modulation achievable during consumption of the accessible dynamic range is n1 equals 1.3 X 10-2 at the read wavelength of 514.5 nm.

A projection-free method for representing plane-wave DFT results in an atom-centered basis

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

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strictmore » orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.« less

Focused ultrasound in ophthalmology

PubMed Central

Silverman, Ronald H

2016-01-01

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

Focused ultrasound in ophthalmology.

PubMed

Silverman, Ronald H

2016-01-01

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

Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge21-Ge29

NASA Astrophysics Data System (ADS)

Yoo, S.; Zeng, X. C.

2006-05-01

We performed a constrained search for the geometries of low-lying neutral germanium clusters GeN in the size range of 21⩽N⩽29. The basin-hopping global optimization method is employed for the search. The potential-energy surface is computed based on the plane-wave pseudopotential density functional theory. A new series of low-lying clusters is found on the basis of several generic structural motifs identified previously for silicon clusters [S. Yoo and X. C. Zeng, J. Chem. Phys. 124, 054304 (2006)] as well as for smaller-sized germanium clusters [S. Bulusu et al., J. Chem. Phys. 122, 164305 (2005)]. Among the generic motifs examined, we found that two motifs stand out in producing most low-lying clusters, namely, the six/nine motif, a puckered-hexagonal-ring Ge6 unit attached to a tricapped trigonal prism Ge9, and the six/ten motif, a puckered-hexagonal-ring Ge6 unit attached to a bicapped antiprism Ge10. The low-lying clusters obtained are all prolate in shape and their energies are appreciably lower than the near-spherical low-energy clusters. This result is consistent with the ion-mobility measurement in that medium-sized germanium clusters detected are all prolate in shape until the size N ˜65.

A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields

NASA Astrophysics Data System (ADS)

Eichinger, M.; Tavan, P.; Hutter, J.; Parrinello, M.

1999-06-01

We present a hybrid method for molecular dynamics simulations of solutes in complex solvents as represented, for example, by substrates within enzymes. The method combines a quantum mechanical (QM) description of the solute with a molecular mechanics (MM) approach for the solvent. The QM fragment of a simulation system is treated by ab initio density functional theory (DFT) based on plane-wave expansions. Long-range Coulomb interactions within the MM fragment and between the QM and the MM fragment are treated by a computationally efficient fast multipole method. For the description of covalent bonds between the two fragments, we introduce the scaled position link atom method (SPLAM), which removes the shortcomings of related procedures. The various aspects of the hybrid method are scrutinized through test calculations on liquid water, the water dimer, ethane and a small molecule related to the retinal Schiff base. In particular, the extent to which vibrational spectra obtained by DFT for the solute can be spoiled by the lower quality force field of the solvent is checked, including cases in which the two fragments are covalently joined. The results demonstrate that our QM/MM hybrid method is especially well suited for the vibrational analysis of molecules in condensed phase.

Chinchilla middle-ear admittance and sound power: High-frequency estimates and effects of inner-ear modifications

PubMed Central

Ravicz, Michael E.; Rosowski, John J.

2012-01-01

The middle-ear input admittance relates sound power into the middle ear (ME) and sound pressure at the tympanic membrane (TM). ME input admittance was measured in the chinchilla ear canal as part of a larger study of sound power transmission through the ME into the inner ear. The middle ear was open, and the inner ear was intact or modified with small sensors inserted into the vestibule near the cochlear base. A simple model of the chinchilla ear canal, based on ear canal sound pressure measurements at two points along the canal and an assumption of plane-wave propagation, enables reliable estimates of YTM, the ME input admittance at the TM, from the admittance measured relatively far from the TM. YTM appears valid at frequencies as high as 17 kHz, a much higher frequency than previously reported. The real part of YTM decreases with frequency above 2 kHz. Effects of the inner-ear sensors (necessary for inner ear power computation) were small and generally limited to frequencies below 3 kHz. Computed power reflectance was ∼0.1 below 3.5 kHz, lower than with an intact ME below 2.5 kHz, and nearly 1 above 16 kHz. PMID:23039439

The inverse problem of acoustic wave scattering by an air-saturated poroelastic cylinder.

PubMed

Ogam, Erick; Fellah, Z E A; Baki, Paul

2013-03-01

The efficient use of plastic foams in a diverse range of structural applications like in noise reduction, cushioning, and sleeping mattresses requires detailed characterization of their permeability and deformation (load-bearing) behavior. The elastic moduli and airflow resistance properties of foams are often measured using two separate techniques, one employing mechanical vibration methods and the other, flow rates of fluids based on fluid mechanics technology, respectively. A multi-parameter inverse acoustic scattering problem to recover airflow resistivity (AR) and mechanical properties of an air-saturated foam cylinder is solved. A wave-fluid saturated poroelastic structure interaction model based on the modified Biot theory and plane-wave decomposition using orthogonal cylindrical functions is employed to solve the inverse problem. The solutions to the inverse problem are obtained by constructing the objective functional given by the total square of the difference between predictions from the model and scattered acoustic field data acquired in an anechoic chamber. The value of the recovered AR is in good agreement with that of a slab sample cut from the cylinder and characterized using a method employing low frequency transmitted and reflected acoustic waves in a long waveguide developed by Fellah et al. [Rev. Sci. Instrum. 78(11), 114902 (2007)].

Analytical expressions for the log-amplitude correlation function of a plane wave through anisotropic atmospheric refractive turbulence.

PubMed

Gudimetla, V S Rao; Holmes, Richard B; Smith, Carey; Needham, Gregory

2012-05-01

The effect of anisotropic Kolmogorov turbulence on the log-amplitude correlation function for plane-wave fields is investigated using analysis, numerical integration, and simulation. A new analytical expression for the log-amplitude correlation function is derived for anisotropic Kolmogorov turbulence. The analytic results, based on the Rytov approximation, agree well with a more general wave-optics simulation based on the Fresnel approximation as well as with numerical evaluations, for low and moderate strengths of turbulence. The new expression reduces correctly to previously published analytic expressions for isotropic turbulence. The final results indicate that, as asymmetry becomes greater, the Rytov variance deviates from that given by the standard formula. This deviation becomes greater with stronger turbulence, up to moderate turbulence strengths. The anisotropic effects on the log-amplitude correlation function are dominant when the separation of the points is within the Fresnel length. In the direction of stronger turbulence, there is an enhanced dip in the correlation function at a separation close to the Fresnel length. The dip is diminished in the weak-turbulence axis, suggesting that energy redistribution via focusing and defocusing is dominated by the strong-turbulence axis. The new analytical expression is useful when anisotropy is observed in relevant experiments. © 2012 Optical Society of America

Modeling of reverberant room responses for two-dimensional spatial sound field analysis and synthesis.

PubMed

Bai, Mingsian R; Li, Yi; Chiang, Yi-Hao

2017-10-01

A unified framework is proposed for analysis and synthesis of two-dimensional spatial sound field in reverberant environments. In the sound field analysis (SFA) phase, an unbaffled 24-element circular microphone array is utilized to encode the sound field based on the plane-wave decomposition. Depending on the sparsity of the sound sources, the SFA stage can be implemented in two manners. For sparse-source scenarios, a one-stage algorithm based on compressive sensing algorithm is utilized. Alternatively, a two-stage algorithm can be used, where the minimum power distortionless response beamformer is used to localize the sources and Tikhonov regularization algorithm is used to extract the source amplitudes. In the sound field synthesis (SFS), a 32-element rectangular loudspeaker array is employed to decode the target sound field using pressure matching technique. To establish the room response model, as required in the pressure matching step of the SFS phase, an SFA technique for nonsparse-source scenarios is utilized. Choice of regularization parameters is vital to the reproduced sound field. In the SFS phase, three SFS approaches are compared in terms of localization performance and voice reproduction quality. Experimental results obtained in a reverberant room are presented and reveal that an accurate room response model is vital to immersive rendering of the reproduced sound field.

Multiparticle Solutions in 2+1 Gravity and Time Machines

NASA Astrophysics Data System (ADS)

Steif, Alan R.

Multiparticle solutions for sources moving at the speed of light and corresponding to superpositions of single-particle plane-wave solutions are constructed in 2+1 gravity. It is shown that the two-particle spacetimes admit closed timelike curves provided the center-of-momentum energy exceeds a certain critical value. This occurs, however, at the cost of unphysical boundary conditions which are analogous to those affecting Gott’s time machine. As the energy exceeds the critical value, the closed timelike curves first occur at spatial infinity, then migrate inward as the energy is further increased. The total mass of the system also becomes imaginary for particle energies greater than the critical value.

Track-structure simulations for charged particles.

PubMed

Dingfelder, Michael

2012-11-01

Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

Soliton, rational, and periodic solutions for the infinite hierarchy of defocusing nonlinear Schrödinger equations.

PubMed

Ankiewicz, Adrian

2016-07-01

Analysis of short-pulse propagation in positive dispersion media, e.g., in optical fibers and in shallow water, requires assorted high-order derivative terms. We present an infinite-order "dark" hierarchy of equations, starting from the basic defocusing nonlinear Schrödinger equation. We present generalized soliton solutions, plane-wave solutions, and periodic solutions of all orders. We find that "even"-order equations in the set affect phase and "stretching factors" in the solutions, while "odd"-order equations affect the velocities. Hence odd-order equation solutions can be real functions, while even-order equation solutions are complex. There are various applications in optics and water waves.

Photonic jet μ-etching: from static to dynamic process

NASA Astrophysics Data System (ADS)

Abdurrochman, A.; Lecler, S.; Zelgowski, J.; Mermet, F.; Fontaine, J.; Tumbelaka, B. Y.

2017-05-01

Photonic jet etching is a direct-laser etching method applying photonic jet phenomenon to concentrate the laser beam onto the proceeded material. We call photonic jet the phenomenon of the localized sub-wavelength propagative beam generated at the shadow-side surfaces of micro-scale dielectric cylinders or spheres, when they are illuminated by an electromagnetic plane-wave or laser beam. This concentration has made possible the laser to yield sub-μ etching marks, despite the laser was a near-infrared with nano-second pulses sources. We will present these achievements from the beginning when some spherical glasses were used for static etching to dynamic etching using an optical fiber with a semi-elliptical tip.

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

NASA Astrophysics Data System (ADS)

Tsalamengas, John L.

2018-07-01

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

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

NASA Astrophysics Data System (ADS)

Yalameha, Shahram; Vaez, Aminollah

2018-04-01

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0-1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

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

NASA Astrophysics Data System (ADS)

Kuang, Jiyun; Lin, C. D.

1996-12-01

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

Lateral modes of broad area semiconductor lasers - Theory and experiment

NASA Technical Reports Server (NTRS)

Lang, Robert J.; Larsson, Anders G.; Cody, Jeffrey G.

1991-01-01

Calculations of the lateral modes of an ideal broad area laser, including the nonlinear interaction between the carriers and the optical field, are made. The results include periodically modulated near fields and single- and double-lobed far fields similar to those previously measured. The unsaturable losses are higher and quantum efficiencies are lower than those determined from plane-wave approximations. Broad area InGaAs-GaAlAs-GaAs quantum-well lasers were fabricated and measured and found to closely agree with the theory in near, far, and spectrally resolved near fields. An occultation experiment on the far field confirms previously predicted unstable resonatorlike modes with V-shaped fronts.

MINERVA: A Dedicated Observatory for Detection of Nearby Low-Mass Exoplanets

NASA Astrophysics Data System (ADS)

McCrady, Nate; Johnson, John; Wright, Jason; Wittenmyer, Robert A.; Blake, Cullen; Swift, Jonathan; Eastman, Jason D.; Plavchan, Peter; Riddle, Reed L.; Muirhead, Philip Steven; Bottom, Michael; Zhao, Ming; Beatty, Thomas G.

2015-01-01

Detection of low-mass planets around GKM stars requires sub-meter-per-second radial velocity precision. Stellar noise sources (starspots, oscillations, and granulation) necessitate high cadence observations. MINERVA is a dedicated observatory for velocimetric detection of low mass exoplanets orbiting nearby stars. Our array of four robotic 0.7-meter PlaneWave telescopes feeds a purpose-built, temperature-stabilized, iodine cell spectrometer from Callaghan Innovation. We will monitor bright, sun-like stars within 100 pc every clear night from Whipple Observatory on Mt Hopkins, Arizona. Each telescope is also equipped with an Andor CCD for followup photometry and education use. Commissioning is underway on the site and science observations will begin in early 2015.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Computation of tightly-focused laser beams in the FDTD method

PubMed Central

Çapoğlu, İlker R.; Taflove, Allen; Backman, Vadim

2013-01-01

We demonstrate how a tightly-focused coherent TEMmn laser beam can be computed in the finite-difference time-domain (FDTD) method. The electromagnetic field around the focus is decomposed into a plane-wave spectrum, and approximated by a finite number of plane waves injected into the FDTD grid using the total-field/scattered-field (TF/SF) method. We provide an error analysis, and guidelines for the discrete approximation. We analyze the scattering of the beam from layered spaces and individual scatterers. The described method should be useful for the simulation of confocal microscopy and optical data storage. An implementation of the method can be found in our free and open source FDTD software (“Angora”). PMID:23388899

Computation of tightly-focused laser beams in the FDTD method.

PubMed

Capoğlu, Ilker R; Taflove, Allen; Backman, Vadim

2013-01-14

We demonstrate how a tightly-focused coherent TEMmn laser beam can be computed in the finite-difference time-domain (FDTD) method. The electromagnetic field around the focus is decomposed into a plane-wave spectrum, and approximated by a finite number of plane waves injected into the FDTD grid using the total-field/scattered-field (TF/SF) method. We provide an error analysis, and guidelines for the discrete approximation. We analyze the scattering of the beam from layered spaces and individual scatterers. The described method should be useful for the simulation of confocal microscopy and optical data storage. An implementation of the method can be found in our free and open source FDTD software ("Angora").

Heat transfer fluids containing nanoparticles

DOEpatents

Singh, Dileep; Routbort, Jules; Routbort, A.J.; Yu, Wenhua; Timofeeva, Elena; Smith, David S.; France, David M.

2016-05-17

A nanofluid of a base heat transfer fluid and a plurality of ceramic nanoparticles suspended throughout the base heat transfer fluid applicable to commercial and industrial heat transfer applications. The nanofluid is stable, non-reactive and exhibits enhanced heat transfer properties relative to the base heat transfer fluid, with only minimal increases in pumping power required relative to the base heat transfer fluid. In a particular embodiment, the plurality of ceramic nanoparticles comprise silicon carbide and the base heat transfer fluid comprises water and water and ethylene glycol mixtures.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

First-principles study on elastic and superconducting properties of Nb3Sn and Nb3Al under hydrostatic pressure

NASA Astrophysics Data System (ADS)

Zhang, Rui; Gao, Peifeng; Wang, Xingzhe; Zhou, Youhe

2015-10-01

The low temperature superconducting materials, such as Nb3Sn and Nb3Al, have similar crystal structures and elastic properties. However, their critical-temperature degradations always show the distinct way under mechanical stresses. In this study, first-principles calculations for the low temperature superconductors based on plane-wave pseudo-potential density functional theory within the generalized gradient approximation are implemented, and the elastic moduli of Nb3Sn and Nb3Al and those superconductivities in the presence of hydrostatic pressure are evaluated. The Debye temperatures are obtained by the bulk moduli and shear moduli of superconducting materials. The MacMillan equation is further used to acquire the critical temperatures of Nb3Sn and Nb3Al under different hydrostatic pressures. It is found that the elastic constants and bulk moduli of the low temperature superconductors are enhanced by the applied hydrostatic pressure, while the critical temperatures usually are decreased with the pressure. Additionally, the decrease of critical-temperature for Nb3Sn is more sensitive to the hydrostatic pressure than the one for Nb3Al. The prediction results show good agreement with the experimental results in the literatures qualitatively.

Modulational instability and dynamics of implicit higher-order rogue wave solutions for the Kundu equation

NASA Astrophysics Data System (ADS)

Wen, Xiao-Yong; Zhang, Guoqiang

2018-01-01

Under investigation in this paper is the Kundu equation, which may be used to describe the propagation process of ultrashort optical pulses in nonlinear optics. The modulational instability of the plane-wave for the possible reason of the formation of the rogue wave (RW) is studied for the system. Based on our proposed generalized perturbation (n,N - n)-fold Darboux transformation (DT), some new higher-order implicit RW solutions in terms of determinants are obtained by means of the generalized perturbation (1,N - 1)-fold DT, when choosing different special parameters, these results will reduce to the RW solutions of the Kaup-Newell (KN) equation, Chen-Lee-Liu (CLL) equation and Gerjikov-Ivanov (GI) equation, respectively. The relevant wave structures are shown graphically, which display abundant interesting wave structures. The dynamical behaviors and propagation stability of the first-order and second-order RW solutions are discussed by using numerical simulations, the higher-order nonlinear terms for the Kundu equation have an impact on the propagation instability of the RW. The method can also be extended to find the higher-order RW or rational solutions of other integrable nonlinear equations.

A Model for Measured Traveling Waves at End-Diastole in Human Heart Wall by Ultrasonic Imaging Method

NASA Astrophysics Data System (ADS)

Bekki, Naoaki; Shintani, Seine A.; Ishiwata, Shin'ichi; Kanai, Hiroshi

2016-04-01

We observe traveling waves, measured by the ultrasonic noninvasive imaging method, in a longitudinal beam direction from the apex to the base side on the interventricular septum (IVS) during the period from the end-diastole to the beginning of systole for a healthy human heart wall. We present a possible phenomenological model to explain part of one-dimensional cardiac behaviors for the observed traveling waves around the time of R-wave of echocardiography (ECG) in the human heart. Although the observed two-dimensional patterns of traveling waves are extremely complex and no one knows yet the exact solutions for the traveling homoclinic plane wave in the one-dimensional complex Ginzburg-Landau equation (CGLE), we numerically find that part of the one-dimensional homoclinic dynamics of the phase and amplitude patterns in the observed traveling waves is similar to that of the numerical homoclinic plane-wave solutions in the CGLE with periodic boundary condition in a certain parameter space. It is suggested that part of the cardiac dynamics of the traveling waves on the IVS can be qualitatively described by the CGLE model as a paradigm for understanding biophysical nonlinear phenomena.

A new scheme for velocity analysis and imaging of diffractions

NASA Astrophysics Data System (ADS)

Lin, Peng; Peng, Suping; Zhao, Jingtao; Cui, Xiaoqin; Du, Wenfeng

2018-06-01

Seismic diffractions are the responses of small-scale inhomogeneities or discontinuous geological features, which play a vital role in the exploitation and development of oil and gas reservoirs. However, diffractions are generally ignored and considered as interference noise in conventional data processing. In this paper, a new scheme for velocity analysis and imaging of seismic diffractions is proposed. Two steps compose of this scheme in our application. First, the plane-wave destruction method is used to separate diffractions from specular reflections in the prestack domain. Second, in order to accurately estimate migration velocity of the diffractions, the time-domain dip-angle gathers are derived from a Kirchhoff-based angle prestack time migration using separated diffractions. Diffraction events appear flat in the dip-angle gathers when imaged above the diffraction point with selected accurate migration velocity for diffractions. The selected migration velocity helps to produce the desired prestack imaging of diffractions. Synthetic and field examples are applied to test the validity of the new scheme. The diffraction imaging results indicate that the proposed scheme for velocity analysis and imaging of diffractions can provide more detailed information about small-scale geologic features for seismic interpretation.

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

PubMed

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

2009-05-14

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

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

DOE PAGES

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...

2017-02-21

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less

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

NASA Astrophysics Data System (ADS)

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

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

Analysis of angular momentum properties of photons emitted in fundamental atomic processes

NASA Astrophysics Data System (ADS)

Zaytsev, V. A.; Surzhykov, A. S.; Shabaev, V. M.; Stöhlker, Th.

2018-04-01

Many atomic processes result in the emission of photons. Analysis of the properties of emitted photons, such as energy and angular distribution as well as polarization, is regarded as a powerful tool for gaining more insight into the physics of corresponding processes. Another characteristic of light is the projection of its angular momentum upon propagation direction. This property has attracted a special attention over the past decades due to studies of twisted (or vortex) light beams. Measurements being sensitive to this projection may provide valuable information about the role of angular momentum in the fundamental atomic processes. Here we describe a simple theoretical method for determination of the angular momentum properties of the photons emitted in various atomic processes. This method is based on the evaluation of expectation value of the total angular momentum projection operator. To illustrate the method, we apply it to the textbook examples of plane-wave, spherical-wave, and Bessel light. Moreover, we investigate the projection of angular momentum for the photons emitted in the process of the radiative recombination with ionic targets. It is found that the recombination photons do carry a nonzero projection of the orbital angular momentum.

Ultrasound power deposition model for the chest wall.

PubMed

Moros, E G; Fan, X; Straube, W L

1999-10-01

An ultrasound power deposition model for the chest wall was developed based on secondary-source and plane-wave theories. The anatomic model consisted of a muscle-ribs-lung volume, accounted for wave reflection and refraction at muscle-rib and muscle-lung interfaces, and computed power deposition due to the propagation of both reflected and transmitted waves. Lung tissue was assumed to be air-equivalent. The parts of the theory and numerical program dealing with reflection were experimentally evaluated by comparing simulations with acoustic field measurements using several pertinent reflecting materials. Satisfactory agreement was found. A series of simulations were performed to study the influence of angle of incidence of the beam, frequency, and thickness of muscle tissue overlying the ribs on power deposition distributions that may be expected during superficial ultrasound (US) hyperthermia of chest wall recurrences. Both reflection at major interfaces and attenuation in bone were the determining factors affecting power deposition, the dominance of one vs. the other depending on the angle of incidence of the beam. Sufficient energy is reflected by these interfaces to suggest that improvements in thermal doses to overlying tissues are possible with adequate manipulation of the sound field (advances in ultrasonic heating devices) and prospective treatment planning.

Boron Nitride-supported Sub-nanometer Pd 6 Clusters for Formic Acid Decomposition: A DFT Study

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

Schimmenti, Roberto; Cortese, Remedios; Duca, Dario

A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd 6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposition of formic acid (HCOOH) to CO 2 and H 2. The competition between formate (HCOO) and carboxyl (COOH) paths on catalytic sites, with different proximities to the support, was studied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate tomore » monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH decomposition on extended Pd surfaces, it was demonstrated that the existence of undercoordinated sites in the sub-nanometer cluster could play a key role in preferentially stabilizing HCOO over COOH, which is a common CO precursor in this reaction. A hydrogen spillover mechanism was also investigated; migration toward the boron nitride support is not favorable, at least in the early stages of the reaction. However, hydrogen diffusion on the cluster has low barriers compared to those involved in formic acid decomposition.« less

Boron Nitride-supported Sub-nanometer Pd 6 Clusters for Formic Acid Decomposition: A DFT Study

DOE PAGES

Schimmenti, Roberto; Cortese, Remedios; Duca, Dario; ...

2017-04-25

A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd 6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposition of formic acid (HCOOH) to CO 2 and H 2. The competition between formate (HCOO) and carboxyl (COOH) paths on catalytic sites, with different proximities to the support, was studied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate tomore » monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH decomposition on extended Pd surfaces, it was demonstrated that the existence of undercoordinated sites in the sub-nanometer cluster could play a key role in preferentially stabilizing HCOO over COOH, which is a common CO precursor in this reaction. A hydrogen spillover mechanism was also investigated; migration toward the boron nitride support is not favorable, at least in the early stages of the reaction. However, hydrogen diffusion on the cluster has low barriers compared to those involved in formic acid decomposition.« less

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

NASA Astrophysics Data System (ADS)

Titantah, John T.; Karttunen, Mikko

2016-05-01

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

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

NASA Astrophysics Data System (ADS)

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.

2017-03-01

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

Synthetic-Aperture Silhouette Imaging (SASI)

NASA Astrophysics Data System (ADS)

Paxman, R.

2016-09-01

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

Line-source excitation of realistic conformal metasurface cloaks

NASA Astrophysics Data System (ADS)

Padooru, Yashwanth R.; Yakovlev, Alexander B.; Chen, Pai-Yen; Alù, Andrea

2012-11-01

Following our recently introduced analytical tools to model and design conformal mantle cloaks based on metasurfaces [Padooru et al., J. Appl. Phys. 112, 034907 (2012)], we investigate their performance and physical properties when excited by an electric line source placed in their close proximity. We consider metasurfaces formed by 2-D arrays of slotted (meshes and Jerusalem cross slots) and printed (patches and Jerusalem crosses) sub-wavelength elements. The electromagnetic scattering analysis is carried out using a rigorous analytical model, which utilizes the two-sided impedance boundary conditions at the interface of the sub-wavelength elements. It is shown that the homogenized grid-impedance expressions, originally derived for planar arrays of sub-wavelength elements and plane-wave excitation, may be successfully used to model and tailor the surface reactance of cylindrical conformal mantle cloaks illuminated by near-field sources. Our closed-form analytical results are in good agreement with full-wave numerical simulations, up to sub-wavelength distances from the metasurface, confirming that mantle cloaks may be very effective to suppress the scattering of moderately sized objects, independent of the type of excitation and point of observation. We also discuss the dual functionality of these metasurfaces to boost radiation efficiency and directivity from confined near-field sources.

Asymptotic quantum elastic generalized Lorenz Mie theory

NASA Astrophysics Data System (ADS)

Gouesbet, G.

2006-10-01

The (electromagnetic) generalized Lorenz-Mie theory describes the interaction between an electromagnetic arbitrary shaped beam and a homogeneous sphere. It is a generalization of the Lorenz-Mie theory which deals with the simpler case of a plane-wave illumination. In a recent paper, we established that, if we restrict ourselves to the study of cross-sections, both for elastic and inelastic scatterings, a macroscopic sphere in Lorenz-Mie theory is formally equivalent to a quantum-like radial potential. To generalize this result, a prerequisite is to possess an asymptotic quantum generalized Lorenz-Mie theory expressing cross-sections in the case of a quantum radial potential interacting with a sub-class of quantum arbitrary wave-packets. Such a theory, restricted however to elastic scattering, is presented in this paper.

A nonlinear dynamics for the scalar field in Randers spacetime

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

Single-qubit unitary gates by graph scattering

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

Blumer, Benjamin A.; Underwood, Michael S.; Feder, David L.

2011-12-15

We consider the effects of plane-wave states scattering off finite graphs as an approach to implementing single-qubit unitary operations within the continuous-time quantum walk framework of universal quantum computation. Four semi-infinite tails are attached at arbitrary points of a given graph, representing the input and output registers of a single qubit. For a range of momentum eigenstates, we enumerate all of the graphs with up to n=9 vertices for which the scattering implements a single-qubit gate. As n increases, the number of new unitary operations increases exponentially, and for n>6 the majority correspond to rotations about axes distributed roughly uniformlymore » across the Bloch sphere. Rotations by both rational and irrational multiples of {pi} are found.« less

Non-exhibition of Bragg phenomenon by chevronic sculptured thin films

NASA Astrophysics Data System (ADS)

Vepachedu, Vikas; McAtee, Patrick D.; Lakhtakia, Akhlesh

2017-08-01

The unit cell of a chevronic sculptured thin film (ChevSTF) comprises two identical columnar thin films (CTFs) except that the nanocolumns of the first are oriented at an angle Χ and nanocolumns of the second are oriented at an angle π - χ with respect to the interface of the two CTFs. A ChevSTF containing 10 unit cells was fabricated and its planewave reflectance and transmittance spectrums of this ChevSTF were measured. Despite its structural periodicity, the ChevSTF did not exhibit the Bragg phenomenon. Theoretical calculations with the CTFs modeled as biaxial dielectric materials indicated that the Bragg phenomenon would not be manifested for normal and near-normal incidence, but vestigial manifestation was possible for sufficiently oblique incidence.

Application of wavefield compressive sensing in surface wave tomography

NASA Astrophysics Data System (ADS)

Zhan, Zhongwen; Li, Qingyang; Huang, Jianping

2018-06-01

Dense arrays allow sampling of seismic wavefield without significant aliasing, and surface wave tomography has benefitted from exploiting wavefield coherence among neighbouring stations. However, explicit or implicit assumptions about wavefield, irregular station spacing and noise still limit the applicability and resolution of current surface wave methods. Here, we propose to apply the theory of compressive sensing (CS) to seek a sparse representation of the surface wavefield using a plane-wave basis. Then we reconstruct the continuous surface wavefield on a dense regular grid before applying any tomographic methods. Synthetic tests demonstrate that wavefield CS improves robustness and resolution of Helmholtz tomography and wavefield gradiometry, especially when traditional approaches have difficulties due to sub-Nyquist sampling or complexities in wavefield.

Calculation of NMR chemical shifts in organic solids: accounting for motional effects.

PubMed

Dumez, Jean-Nicolas; Pickard, Chris J

2009-03-14

NMR chemical shifts were calculated from first principles for well defined crystalline organic solids. These density functional theory calculations were carried out within the plane-wave pseudopotential framework, in which truly extended systems are implicitly considered. The influence of motional effects was assessed by averaging over vibrational modes or over snapshots taken from ab initio molecular dynamics simulations. It is observed that the zero-point correction to chemical shifts can be significant, and that thermal effects are particularly noticeable for shielding anisotropies and for a temperature-dependent chemical shift. This study provides insight into the development of highly accurate first principles calculations of chemical shifts in solids, highlighting the role of motional effects on well defined systems.

Experiments on elastic cloaking in thin plates.

PubMed

Stenger, Nicolas; Wilhelm, Manfred; Wegener, Martin

2012-01-06

Following a theoretical proposal [M. Farhat et al., Phys. Rev. Lett. 103, 024301 (2009)], we design, fabricate, and characterize a cloaking structure for elastic waves in 1 mm thin structured polymer plates. The cloak consists of 20 concentric rings of 16 different metamaterials, each being a tailored composite of polyvinyl chloride and polydimethylsiloxane. By using stroboscopic imaging with a camera from the direction normal to the plate, we record movies of the elastic waves for monochromatic plane-wave excitation. We observe good cloaking behavior for carrier frequencies in the range from 200 to 400 Hz (one octave), in good agreement with a complete continuum-mechanics numerical treatment. This system is thus ideally suited for demonstration experiments conveying the ideas of transformation optics.

High-rate deformation and fracture of steel 09G2S

NASA Astrophysics Data System (ADS)

Balandin, Vl. Vas.; Balandin, Vl. Vl.; Bragov, A. M.; Igumnov, L. A.; Konstantinov, A. Yu.; Lomunov, A. K.

2014-11-01

The results of experimental and theoretical studies of steel 09G2S deformation and fracture laws in a wide range of strain rates and temperature variations are given. The dynamic deformation curves and the ultimate characteristics of plasticity in high-rate strain were determined by the Kolsky method in compression, extension, and shear tests. The elastoplastic properties and spall strength were studied by using the gaseous gun of calibre 57 mm and the interferometer VISAR according to the plane-wave experiment technique. The data obtained by the Kolsky method were used to determine the parameters of the Johnson-Cook model which, in the framework of the theory of flow, describes how the yield surface radius depends on the strain, strain rate, and temperature.

Multiscale real-space quantum-mechanical tight-binding calculations of electronic structure in crystals with defects using perfectly matched layers

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

Pourmatin, Hossein, E-mail: mpourmat@andrew.cmu.edu; Dayal, Kaushik, E-mail: kaushik@cmu.edu

2016-10-15

Graphical abstract: - Abstract: We consider the scattering of incident plane-wave electrons from a defect in a crystal modeled by the time-harmonic Schrödinger equation. While the defect potential is localized, the far-field potential is periodic, unlike standard free-space scattering problems. Previous work on the Schrödinger equation has been almost entirely in free-space conditions; a few works on crystals have been in one-dimension. We construct absorbing boundary conditions for this problem using perfectly matched layers in a tight-binding formulation. Using the example of a point defect in graphene, we examine the efficiency and convergence of the proposed absorbing boundary condition.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

Ab initio study of friction of graphene flake on graphene/graphite or SiC surface

NASA Astrophysics Data System (ADS)

Gulseren, Oguz; Tayran, Ceren; Sayin, Ceren Sibel

Recently, the rich dynamics of graphene flake on graphite or SiC surfaces are revealed from atomic force microcopy experiments. The studies toward to the understanding of microscopic origin of friction are getting a lot of attention. Despite the several studies of these systems using molecular dynamics methods, density functional theory based investigations are limited because of the huge system sizes. In this study, we investigated the frictional force on graphene flake on graphite or SiC surfaces from pseudopotential planewave calculations based on density functional theory. In both cases, graphene flake (24 C) on graphite or SiC surface, bilayer flake is introduced by freezing the top layer as well as the bottom layer of the surface slab. After fixing the load with these frozen layers, we checked the relative motion of the flake over the surface. A minimum energy is reached when the flake is moved on graphene to attain AB stacking. We also conclude that edge reconstruction because of the finite size of the flake is very critical for frictional properties of the flake; therefore the saturation of dangling bonds with hydrogen is also addressed. Not only the symmetric configurations remaining parameter space is extensively studied. Supported by TUBITAK Project No: 114F162. This work is supported by TUBITAK Project No: 114F162.

Time-of-flight dependency on transducer separation distance in a reflective-path guided-wave ultrasonic flow meter at zero flow conditions.

PubMed

Aanes, Magne; Kippersund, Remi Andre; Lohne, Kjetil Daae; Frøysa, Kjell-Eivind; Lunde, Per

2017-08-01

Transit-time flow meters based on guided ultrasonic wave propagation in the pipe spool have several advantages compared to traditional inline ultrasonic flow metering. The extended interrogation field, obtained by continuous leakage from guided waves traveling in the pipe wall, increases robustness toward entrained particles or gas in the flow. In reflective-path guided-wave ultrasonic flow meters (GW-UFMs), the flow equations are derived from signals propagating solely in the pipe wall and from signals passing twice through the fluid. In addition to the time-of-flight (TOF) through the fluid, the fluid path experiences an additional time delay upon reflection at the opposite pipe wall due to specular and non-specular reflections. The present work investigates the influence of these reflections on the TOF in a reflective-path GW-UFM as a function of transducer separation distance at zero flow conditions. Two models are used to describe the signal propagation through the system: (i) a transient full-wave finite element model, and (ii) a combined plane-wave and ray-tracing model. The study shows that a range-dependent time delay is associated with the reflection of the fluid path, introducing transmitter-receiver distance dependence. Based on these results, the applicability of the flow equations derived using model (ii) is discussed.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

A perfect Fresnel acoustic reflector implemented by a Fano-resonant metascreen

NASA Astrophysics Data System (ADS)

Amin, M.; Siddiqui, O.; Farhat, M.; Khelif, A.

2018-04-01

We propose a perfectly reflecting acoustic metasurface which is designed by replacing the curved segments of the traditional Fresnel reflector by flat Fano-resonant sub-wavelength unit cells. To preserve the original Fresnel focusing mechanism, the unit cell phase follows a specific phase profile which is obtained by applying the generalized Snell's law and Fermat's principle. The reflected curved phase fronts are thus created at the air-metasurface boundary by tailoring the metasurface dispersion as dictated by Huygens' principle. Since the unit cells are implemented by sub-wavelength double slit-shaped cavity resonators, the impinging sound waves are perfectly reflected producing acoustic focusing with negligible absorption. We use plane-wave solution and full-wave simulations to demonstrate the focusing effects. The simulation results closely follow the analytical predictions.

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

NASA Astrophysics Data System (ADS)

Ikabata, Yasuhiro; Aiba, Risa; Iwanade, Toru; Nishizawa, Hiroaki; Wang, Feng; Nakai, Hiromi

2018-05-01

We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.

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

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

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

Fundamentals of Polarized Light

NASA Technical Reports Server (NTRS)

Mishchenko, Michael

2003-01-01

The analytical and numerical basis for describing scattering properties of media composed of small discrete particles is formed by the classical electromagnetic theory. Although there are several excellent textbooks outlining the fundamentals of this theory, it is convenient for our purposes to begin with a summary of those concepts and equations that are central to the subject of this book and will be used extensively in the following chapters. We start by formulating Maxwell's equations and constitutive relations for time- harmonic macroscopic electromagnetic fields and derive the simplest plane-wave solution that underlies the basic optical idea of a monochromatic parallel beam of light. This solution naturally leads to the introduction of such fundamental quantities as the refractive index and the Stokes parameters. Finally, we define the concept of a quasi-monochromatic beam of light and discuss its implications.

Microhartree precision in density functional theory calculations

NASA Astrophysics Data System (ADS)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

Effects of hydrostatic pressure on the thermoelectric properties of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds: an ab initio study

NASA Astrophysics Data System (ADS)

Elsayed, H.; Olguín, D.; Cantarero, A.

2017-12-01

This work presents an ab initio study of the effects of hydrostatic pressure on the Seebeck coefficients and thermoelectric power factors of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds. Our study is performed using the semi-classical Boltzmann theory and the rigid band approach. The electronic band structures of these materials are calculated using the full-potential linearized augmented plane-wave method. The obtained thermoelectric properties are discussed in terms of the results of the electronic structure calculations. As we will show, our calculated Seebeck coefficient values indicate that these materials are good alternatives to other well-studied thermoelectric systems.

Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory.

PubMed

Bandura, Andrei V; Kubicki, James D; Sofo, Jorge O

2008-09-18

Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO 2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO 2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

Deformation potentials for band-to-band tunneling in silicon and germanium from first principles

NASA Astrophysics Data System (ADS)

Vandenberghe, William G.; Fischetti, Massimo V.

2015-01-01

The deformation potentials for phonon-assisted band-to-band tunneling (BTBT) in silicon and germanium are calculated using a plane-wave density functional theory code. Using hybrid functionals, we obtain: DTA = 4.1 × 108 eV/cm, DTO = 1.2 × 109 eV/cm, and DLO = 2.2 × 109 eV/cm for BTBT in silicon and DTA = 7.8 × 108 eV/cm and DLO = 1.3 × 109 eV/cm for BTBT in germanium. These values agree with experimentally measured values and we explain why in diodes, the TA/TO phonon-assisted BTBT dominates over LO phonon-assisted BTBT despite the larger deformation potential for the latter. We also explain why LO phonon-assisted BTBT can nevertheless dominate in many practical applications.

Identification of ultradilute dopants in ceramics.

PubMed

Tanaka, Isao; Mizoguchi, Teruyasu; Matsui, Masafumi; Yoshioka, Satoru; Adachi, Hirohiko; Yamamoto, Tomoyuki; Okajima, Toshihiro; Umesaki, Masanori; Ching, Wai Yim; Inoue, Yoshiyuki; Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

2003-08-01

The properties of ceramic materials are strongly influenced by the presence of ultradilute impurities (dopants). Near-edge X-ray absorption fine structure (NEXAFS) measurements using third-generation synchotron sources can be used to identify ultradilute dopants, provided that a good theoretical tool is available to interpret the spectra. Here, we use NEXAFS analysis and first-principles calculations to study the local environments of Ga dopants at levels of 10 p.p.m in otherwise high-purity MgO. This analysis suggests that the extra charge associated with substitutional Ga on a Mg site is compensated by the formation of a Mg vacancy. This defect model is then confirmed by positron lifetime measurements and plane-wave pseudopotential calculations. This powerful combination of techniques should provide a general method of identifying the defect states of ultradilute dopants in ceramics.

AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study

NASA Astrophysics Data System (ADS)

Quintero, J. H.; Gonzalez-Hernandez, R.; Ospina, R.; Mariño, A.

2017-06-01

Researchers have been studying 4d and 5d Series Transition Metal Nitrides lately as a result of the experimental production of AuN, PtN, CuN. In this paper, we used the Density Functional Theory (DFT) implementing a pseudopotential plane-wave method to study the incorporation of nitrogen atoms in the face-centered cube (fcc) lattice of gold (Au). First, we took the fcc structure of gold, and gradually located the nitrogen atoms in tetrahedral (TH) and octahedral (OH) interstitial sites. AuN stabilized in: 2OH (30%), 4OH and 4TH (50%), 4OH - 2TH (close to the wurtzite structure) and 6TH (60%). This leads us to think that AuN behaves like a Transition Metal Nitride since the nitrogen atoms look for tetrahedral sites.

Evaluation of moving-coil loudspeaker and passive radiator parameters using normal-incidence sound transmission measurements: theoretical developments.

PubMed

Leishman, Timothy W; Anderson, Brian E

2013-07-01

The parameters of moving-coil loudspeaker drivers are typically determined using direct electrical excitation and measurement. However, as electro-mechano-acoustical devices, their parameters should also follow from suitable mechanical or acoustical evaluations. This paper presents the theory of an acoustical method of excitation and measurement using normal-incidence sound transmission through a baffled driver as a plane-wave tube partition. Analogous circuits enable key parameters to be extracted from measurement results in terms of open and closed-circuit driver conditions. Associated tools are presented that facilitate adjacent field decompositions and derivations of sound transmission coefficients (in terms of driver parameters) directly from the circuits. The paper also clarifies the impact of nonanechoic receiving tube terminations and the specific benefits of downstream field decompositions.

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

NASA Astrophysics Data System (ADS)

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

2000-02-01

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

Double-slit experiment in momentum space

NASA Astrophysics Data System (ADS)

Ivanov, I. P.; Seipt, D.; Surzhykov, A.; Fritzsche, S.

2016-08-01

Young's classic double-slit experiment demonstrates the reality of interference when waves and particles travel simultaneously along two different spatial paths. Here, we propose a double-slit experiment in momentum space, realized in the free-space elastic scattering of vortex electrons. We show that this process proceeds along two paths in momentum space, which are well localized and well separated from each other. For such vortex beams, the (plane-wave) amplitudes along the two paths acquire adjustable phase shifts and produce interference fringes in the final angular distribution. We argue that this experiment can be realized with the present-day technology. We show that it gives experimental access to the Coulomb phase, a quantity which plays an important role in all charged particle scattering but which usual scattering experiments are insensitive to.

Automated 3D ultrasound elastography of the breast: a phantom validation study

NASA Astrophysics Data System (ADS)

Hendriks, Gijs A. G. M.; Holländer, Branislav; Menssen, Jan; Milkowski, Andy; Hansen, Hendrik H. G.; de Korte, Chris L.

2016-04-01

In breast cancer screening, the automated breast volume scanner (ABVS) was introduced as an alternative for mammography since the latter technique is less suitable for women with dense breasts. Although clinical studies show promising results, clinicians report two disadvantages: long acquisition times (>90 s) introducing breathing artefacts, and high recall rates due to detection of many small lesions of uncertain malignant potential. Technical improvements for faster image acquisition and better discrimination between benign and malignant lesions are thus required. Therefore, the aim of this study was to investigate if 3D ultrasound elastography using plane-wave imaging is feasible. Strain images of a breast elastography phantom were acquired by an ABVS-mimicking device that allowed axial and elevational movement of the attached transducer. Pre- and post-deformation volumes were acquired with different constant speeds (between 1.25 and 40.0 mm s-1) and by three protocols: Go-Go (pre- and post-volumes with identical start and end positions), Go-Return (similar to Go-Go with opposite scanning directions) and Control (pre- and post-volumes acquired per position, this protocol can be seen as reference). Afterwards, 2D and 3D cross-correlation and strain algorithms were applied to the acquired volumes and the results were compared. The Go-Go protocol was shown to be superior with better strain image quality (CNRe and SNRe) than Go-Return and to be similar as Control. This can be attributed to applying opposite mechanical forces to the phantom during the Go-Return protocol, leading to out-of-plane motion. This motion was partly compensated by using 3D cross-correlation. However, the quality was still inferior to Go-Go. Since these results were obtained in a phantom study with controlled deformations, the effect of possible uncontrolled in vivo tissue motion artefacts has to be addressed in future studies. In conclusion, it seems feasible to implement 3D ultrasound quasi-static elastography on an ABVS-like system and to reduce scan times within one breath-hold (~10 s) by plane-wave acquisitions.

Studies of nonlinear femtosecond pulse propagation in bulk materials

NASA Astrophysics Data System (ADS)

Eaton, Hilary Kaye

2000-10-01

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

Double-slit interference in H2^, subjected to ultrashort x-ray radiation

NASA Astrophysics Data System (ADS)

Secor, Ethan; Guan, Xiaoxu; Bartschat, Klaus; Schneider, Barry I.

2012-06-01

Extending our earlier work [1], we consider the double-slit interference effect [2,3] in the H2^, ion irradiated by intense short x-ray laser pulses with central photon energies from 200-500 eV. The time-dependent Schr"odinger equation in prolate spheroidal coordinates is solved to extract the angle-differential cross section of the photo-electron. The spatical coordinates are discretized by means of a finite-element discrete-variable representation. We discuss the confinement effect [3] in the parallel geometry, in which the emission mode of the photoelectron along the laser polarization direction is dynamically forbidden. This confinement appears periodically, with the details depending on both the momentum of the electron and the internuclear separation. On the other hand, the effect disappears in the perpendicular geometry. We compare our results to those obtained from a simple plane-wave model based on time-independent perturbation theory.[4pt] [1] X. Guan, E. Secor, K. Bartschat, and B. I. Schneider, Phys. Rev. A 84 (2011) 032420.[0pt] [2] I. G. Kaplan and A. P. Markin, Sov. Phys. Dokl. 14 (1969) 36.[0pt] [3] J. Fern'andez, F. L. Yip, T. N. Rescigno, C. W. McCurdy, and F. Mart'in, Phys. Rev. A 79 (2009) 043409.

Plane-wave transverse oscillation for high-frame-rate 2-D vector flow imaging.

PubMed

Lenge, Matteo; Ramalli, Alessandro; Tortoli, Piero; Cachard, Christian; Liebgott, Hervé

2015-12-01

Transverse oscillation (TO) methods introduce oscillations in the pulse-echo field (PEF) along the direction transverse to the ultrasound propagation direction. This may be exploited to extend flow investigations toward multidimensional estimates. In this paper, the TOs are coupled with the transmission of plane waves (PWs) to reconstruct high-framerate RF images with bidirectional oscillations in the pulse-echo field. Such RF images are then processed by a 2-D phase-based displacement estimator to produce 2-D vector flow maps at thousands of frames per second. First, the capability of generating TOs after PW transmissions was thoroughly investigated by varying the lateral wavelength, the burst length, and the transmission frequency. Over the entire region of interest, the generated lateral wavelengths, compared with the designed ones, presented bias and standard deviation of -3.3 ± 5.7% and 10.6 ± 7.4% in simulations and experiments, respectively. The performance of the ultrafast vector flow mapping method was also assessed by evaluating the differences between the estimated velocities and the expected ones. Both simulations and experiments show overall biases lower than 20% when varying the beam-to-flow angle, the peak velocity, and the depth of interest. In vivo applications of the method on the common carotid and the brachial arteries are also presented.

Synthesis of novel stable compounds in the phosphorous-nitrogen system under pressure

NASA Astrophysics Data System (ADS)

Stavrou, Elissaios; Batyrev, Iskander; Ciezak-Jenkins, Jennifer; Grivickas, Paulius; Zaug, Joseph; Greenberg, Eran; Kunz, Martin

2017-06-01

We explore the possible formation of stable, and metastable at ambient conditions, polynitrogen compounds in the P-N system under pressure using in situ X-ray diffraction and Raman spectroscopy in synergy with first-principles evolutionary structural search algorithms (USPEX). We have performed numerous synthesis experiments at pressures from near ambient up to +50 GPa using both a mixture of elemental P and N2 and relevant precursors such as P3N5. Calculation of P-N extended structures at 10, 30, and 50 GPa was done using USPEX based on density functional theory (DFT) plane-waves calculations (VASP) with ultrasoft pseudopotentials. Full convex plot was found for N rich concentrations of P-N binary system. Variable content calculations were complemented by fixed concentration calculations at certain nitrogen rich concentration. Stable structures refined by DFT calculations using norm-concerning pseudopotentials. A comparison between our results and previous studies in the same system will be also given. Part of this work was performed under the auspices of the U. S. DoE by LLNS, LLC under Contract DE-AC52-07NA27344. We thank the Joint DoD/DOE Munitions Technology Development Program and the HE science C-II program at LLNL for supporting this study.

Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor

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

Bylaska, Eric J.; Jacquelin, Mathias; De Jong, Wibe A.

2017-10-20

Ab-initio Molecular Dynamics (AIMD) methods are an important class of algorithms, as they enable scientists to understand the chemistry and dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. Many-core architectures such as the Intel® Xeon Phi™ processor are an interesting and promising target for these algorithms, as they can provide the computational power that is needed to solve interesting problems in chemistry. In this paper, we describe the efforts of refactoring the existing AIMD plane-wave method of NWChem from an MPI-only implementation to a scalable, hybrid code that employs MPI and OpenMP tomore » exploit the capabilities of current and future many-core architectures. We describe the optimizations required to get close to optimal performance for the multiplication of the tall-and-skinny matrices that form the core of the computational algorithm. We present strong scaling results on the complete AIMD simulation for a test case that simulates 256 water molecules and that strong-scales well on a cluster of 1024 nodes of Intel Xeon Phi processors. We compare the performance obtained with a cluster of dual-socket Intel® Xeon® E5–2698v3 processors.« less

System-size convergence of point defect properties: The case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Corsetti, Fabiano; Mostofi, Arash A.

2011-07-01

We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the well-known finite size errors associated with calculating formation energies and stable charge state transition levels of isolated defects with periodic boundary conditions. Furthermore, we find that transition levels converge faster with respect to supercell size when only the Γ-point is sampled in the Brillouin zone, as opposed to a dense k-point sampling. This arises from the fact that defect level at the Γ-point quickly converges to a fixed value which correctly describes the bonding at the defect center. Our calculated transition levels with 1000-atom supercells and Γ-point only sampling are in good agreement with available experimental results. We also demonstrate two simple and accurate approaches for calculating the valence band offsets that are required for computing formation energies of charged defects, one based on a potential averaging scheme and the other using maximally-localized Wannier functions (MLWFs). Finally, we show that MLWFs provide a clear description of the nature of the electronic bonding at the defect center that verifies the canonical Watkins model.

Study on electrical structure and magneto-optical properties of W-doped ZnO

NASA Astrophysics Data System (ADS)

Li, Yong; Hou, Qingyu; Zhao, Chunwang; Xu, Zhenchao

2018-04-01

For W-doping amounts ranging from 0.0417 to 0.0833, experimental UV-visible absorption spectra blue shift and red shift results have been reported in the literatures. However, there is few literature reported research on magnetic mechanism. To solve this problem, this study investigates the disagreement about blue shift and red shift results and research on magnetic mechanism. The band structures, density of states, absorption spectra and magnetism have been investigated using first-principles planewave ultrasoft pseudopotential method based on the density functional theory. The calculated results showed that increased W-doping amounts first increase the volumes, and then reduce the volumes, decrease the formation energies, and stabilize the doped system. The band gaps become narrower and the absorption spectrum exhibits a significant red shift in UV and visible light emission. Moreover, the covalent bond vertical to c-axis strengthens, and the ionic bond parallel to c-axis weakens. Increased W-doping amounts decrease the magnetism of doped system. The magnetism of doped system originates from the electron exchange among W-5d, O-2p and Zn-3d orbitals of the W-doped ZnO. In W double-doped system, the ferromagnetic Curie temperature can be above room temperature when the doped system has a longer W-W distance.

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

NASA Astrophysics Data System (ADS)

Zhang, Yong; Liu, Wen; Niu, Hanben

2008-01-01

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

Lattice constant changes leading to significant changes of the spin-gapless features and physical nature in a inverse Heusler compound Zr2MnGa

NASA Astrophysics Data System (ADS)

Wang, Xiaotian; Cheng, Zhenxiang; Khenata, Rabah; Wu, Yang; Wang, Liying; Liu, Guodong

2017-12-01

The spin-gapless semiconductors with parabolic energy dispersions [1-3] have been recently proposed as a new class of materials for potential applications in spintronic devices. In this work, according to the Slater-Pauling rule, we report the fully-compensated ferrimagnetic (FCF) behavior and spin-gapless semiconducting (SGS) properties for a new inverse Heusler compound Zr2MnGa by means of the plane-wave pseudo-potential method based on density functional theory. With the help of GGA-PBE, the electronic structures and the magnetism of Zr2MnGa compound at its equilibrium and strained lattice constants are systematically studied. The calculated results show that the Zr2MnGa is a new SGS at its equilibrium lattice constant: there is an energy gap between the conduction and valence bands for both the majority and minority electrons, while there is no gap between the majority electrons in the valence band and the minority electrons in the conduction band. Remarkably, not only a diverse physical nature transition, but also different types of spin-gapless features can be observed with the change of the lattice constants. Our calculated results of Zr2MnGa compound indicate that this material has great application potential in spintronic devices.

Structure and energetics of extended defects in ice Ih

NASA Astrophysics Data System (ADS)

Silva Junior, Domingos L.; de Koning, Maurice

2012-01-01

We consider the molecular structure and energetics of extended defects in proton-disordered hexagonal ice Ih. Using plane-wave density functional theory (DFT) calculations, we compute the energetics of stacking faults and determine the structure of the 30∘ and 90∘ partial dislocations on the basal plane. Consistent with experimental data, the formation energies of all fully reconstructed stacking faults are found to be very low. This is consistent with the idea that basal-plane glide dislocations in ice Ih are dissociated into partial dislocations separated by an area of stacking fault. For both types of partial dislocation we find a strong tendency toward core reconstruction through pairwise hydrogen-bond reformation. In the case of the 30∘ dislocation, the pairwise hydrogen-bond formation leads to a period-doubling core structure equivalent to that seen in zinc-blende semiconductor crystals. For the 90∘ partial we consider two possible core reconstructions, one in which the periodicity of the structure along the core remains unaltered and another in which it is doubled. The latter is preferred, although the energy difference between both is rather small, so that a coexistence of both reconstructions appears plausible. Our results imply that a mobility theory for dislocations on the basal plane in ice Ih should be based on the idea of reconstructed partial dislocations.

Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires

NASA Astrophysics Data System (ADS)

Çakır, D.; Gülseren, O.

2011-08-01

In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H2, and O2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave pseudopotential method based on density functional theory. The stability, energetics, mechanical, and electronic properties of the clean and contaminated Au, Ag, and Cu nanowires have been presented. We have observed that the interaction of H, C, or O atoms with the monatomic chains are much stronger than the one of H2 or O2 molecules. The atomic impurities can easily be incorporated into these nanowires; they form stable and strong bonds with these one-dimensional structures when they are inserted in or placed close to the nanowires. Moreover, the metal-atomic impurity bond is much stronger than the metal-metal bond. Upon elongation, the nanowires contaminated with atomic impurities usually break from the remote metal-metal bond. We have observed both metallic and semiconducting contaminated nanowires depending on the type of impurity, whereas all clean monatomic chains of Au, Cu, and Ag exhibit metallic behavior. Our findings indicate that the stability and the electronic properties of these monatomic chains can be tuned by using appropriate molecular or atomic additives.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters

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

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

2016-10-31

In order to gain insight into the nature of chemical bonding of sulfur atoms on coinage metal surfaces, we compare the adsorption energy and structural parameters for sulfur at four-fold hollow (4fh) sites on (100) facets and at three-fold hollow (3fh) sites on (111) facets of Cu nanoclusters. Consistent results are obtained from localized atomic orbital and plane-wave based density functional theory using the same functionals. PBE and its hybrid counterpart (PBE0 or HSE06) also give similar results. 4fh sites are preferred over 3fh sites with stronger bonding by ~0.6 eV for nanocluster sizes above ~280 atoms. However, for smallermore » sizes there are strong variations in the binding strength and the extent of the binding site preference. In addition, we show that suitable averaging over clusters of different sizes, or smearing the occupancy of orbitals, provide useful strategies to aid assessment of the behavior in extended surface systems. From site-projected density of states analysis using the smearing technique, we show that S adsorbed on a 4fh site has similar bonding interactions with the substrate as that on a 3fh site, but with much weaker antibonding interactions.« less

First-principle calculation on mechanical and thermal properties of B2-NiSc with point defects

NASA Astrophysics Data System (ADS)

Yuan, Zhipeng; Cui, Hongbao; Guo, Xuefeng

2017-01-01

Using the first-principles plane-wave pseudo-potential method based on density functional theory, the effect of vacancy and anti-position defect on the mechanical and thermal properties of B2-NiSc intermetallics were discussed in detail. Several parameters, such as the shear modulus, bulk modulus, modulus of elasticity, C 11-C 11, the Debye temperature and Poisson's ratio, have been calculated to evaluate the effect of vacancy and anti-position defect on the hardness, ductility and thermal properties of B2-NiSc intermetallics. The results show that VNi, ScNi, VSc and NiSc the four point defects all make the crystal hardness decrease and improve plasticity of B2-NiSc intermetallics. The entropy, enthalpy and free energy of VNi, ScNi, VSc and NiSc are monotonously changed as temperature changes. From the perspective of free energy, NiSc is the most stable, while ScNi is the most unstable. Debye temperature of NiSc intermetallics with four different point defects shows VNi, ScNi, VSc and NiSc the four point defects all reduce the stability of B2-NiSc intermetallics. Project supported by the National Natural Science Foundation of China (Nos. 51301063, 51571086) and the Talent Introduction Foundation of Henan Polytechnic University (No. Y-2009).

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

The direct and inverse problems of an air-saturated porous cylinder submitted to acoustic radiation.

PubMed

Ogam, Erick; Depollier, Claude; Fellah, Z E A

2010-09-01

Gas-saturated porous skeleton materials such as geomaterials, polymeric and metallic foams, or biomaterials are fundamental in a diverse range of applications, from structural materials to energy technologies. Most polymeric foams are used for noise control applications and knowledge of the manner in which the energy of sound waves is dissipated with respect to the intrinsic acoustic properties is important for the design of sound packages. Foams are often employed in the audible, low frequency range where modeling and measurement techniques for the recovery of physical parameters responsible for energy loss are still few. Accurate acoustic methods of characterization of porous media are based on the measurement of the transmitted and/or reflected acoustic waves by platelike specimens at ultrasonic frequencies. In this study we develop an acoustic method for the recovery of the material parameters of a rigid-frame, air-saturated polymeric foam cylinder. A dispersion relation for sound wave propagation in the porous medium is derived from the propagation equations and a model solution is sought based on plane-wave decomposition using orthogonal cylindrical functions. The explicit analytical solution equation of the scattered field shows that it is also dependent on the intrinsic acoustic parameters of the porous cylinder, namely, porosity, tortuosity, and flow resistivity (permeability). The inverse problem of the recovery of the flow resistivity and porosity is solved by seeking the minima of the objective functions consisting of the sum of squared residuals of the differences between the experimental and theoretical scattered field data.

Technique to separate lidar signal and sunlight.

PubMed

Sun, Wenbo; Hu, Yongxiang; MacDonnell, David G; Weimer, Carl; Baize, Rosemary R

2016-06-13

Sunlight contamination dominates the backscatter noise in space-based lidar measurements during daytime. The background scattered sunlight is highly variable and dependent upon the surface and atmospheric albedo. The scattered sunlight contribution to noise increases over land and snow surfaces where surface albedos are high and thus overwhelm lidar backscatter from optically thin atmospheric constituents like aerosols and thin clouds. In this work, we developed a novel lidar remote sensing concept that potentially can eliminate sunlight induced noise. The new lidar concept requires: (1) a transmitted laser light that carries orbital angular momentum (OAM); and (2) a photon sieve (PS) diffractive filter that separates scattered sunlight from laser light backscattered from the atmosphere, ocean and solid surfaces. The method is based on numerical modeling of the focusing of Laguerre-Gaussian (LG) laser beam and plane-wave light by a PS. The model results show that after passing through a PS, laser light that carries the OAM is focused on a ring (called "focal ring" here) on the focal plane of the PS filter, very little energy arrives at the center of the focal plane. However, scattered sunlight, as a plane wave without the OAM, focuses at the center of the focal plane and thus can be effectively blocked or ducted out. We also find that the radius of the "focal ring" increases with the increase of azimuthal mode (L) of LG laser light, thus increasing L can more effectively separate the lidar signal away from the sunlight noise.

Competency-Based Transfer Pilot Project--Final Report. Executive Summary [and] Competency-Based Transfer Pilot Project: Final Report on House Bill 1909

ERIC Educational Resources Information Center

Washington Higher Education Coordinating Board, 2006

2006-01-01

This publication contains the following: (1) Competency-Based Transfer Pilot Project--Final Report. Executive Summary (January 2006); and (2) Competency-Based Transfer Pilot Project: Final Report on House Bill 1909 (January 2005). In 2003, the legislature and governor enacted House Bill 1909 to create a pilot project on competency-based transfer…

Design and Control of Functional Microbubbles for Medical Applications of Ultrasound

NASA Astrophysics Data System (ADS)

Takagi, Shu; Osaki, Taichi; Ariyoshi, Takuya; Azuma, Takashi; Ichiyanagi, Mitsuhisa; Kinefuchi, Ikuya

2015-11-01

Microbubbles are used as a contrast agent for ultrasound diagnosis. It is also expected to be use for the treatment. One of the possible applications is microbubble DDS. For that purpose, microbubbles need to be well-controlled for the generating process and manipulation. In this talk, for the design and control of the functional microbubbles, an experimental study on generation and surface modification of microbubbles are explained. Using a T-junction type microchannel, small bubbles about 5 μm size are successfully generated. For the surface modification, Biotin-coated microbubbles are tried to adhere the Avidin-coated wall. Furthermore, the manipulation of the microbubbles using ultrasound is also discussed. Plane-wave and focused ultrasound is used to manipulate a microbubble and bubble clusters. The experimental results are shown in the presentation. Supported by JSPS KAKENHI Grant Number 15K13865.

GW Calculations of Materials on the Intel Xeon-Phi Architecture

NASA Astrophysics Data System (ADS)

Deslippe, Jack; da Jornada, Felipe H.; Vigil-Fowler, Derek; Biller, Ariel; Chelikowsky, James R.; Louie, Steven G.

Intel Xeon-Phi processors are expected to power a large number of High-Performance Computing (HPC) systems around the United States and the world in the near future. We evaluate the ability of GW and pre-requisite Density Functional Theory (DFT) calculations for materials on utilizing the Xeon-Phi architecture. We describe the optimization process and performance improvements achieved. We find that the GW method, like other higher level Many-Body methods beyond standard local/semilocal approximations to Kohn-Sham DFT, is particularly well suited for many-core architectures due to the ability to exploit a large amount of parallelism over plane-waves, band-pairs and frequencies. Support provided by the SCIDAC program, Department of Energy, Office of Science, Advanced Scientic Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-AC02-05CH11231 (LBNL).

Further studies of iron adhesion: ( 1 1 1 ) surfaces

NASA Astrophysics Data System (ADS)

Spencer, Michelle J. S.; Hung, Andrew; Snook, Ian K.; Yarovsky, Irene

2002-08-01

Adhesion between ideal bulk-terminated bcc Fe(1 1 1) match and mismatch interfaces was simulated using density functional theory (DFT) within the plane-wave pseudopotential representation. Interfaces were modelled using the supercell approach where the interfacial separation was varied by changing the size of the vacuum spacer between image cells in the z-direction. The adhesive energy values were calculated for discrete interfacial separations and the data was fitted to the universal binding energy relation (UBER) [Rose et al., Phys. Rev. B 28 (1983) 1835]. The parameters obtained from these fits allowed the work of separation ( Wsep) to be determined and a comparison to be made of the adhesion properties of the match and mismatch interfaces. The results were also compared to those obtained previously for the (1 0 0) and (1 1 0) surfaces.

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

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

Huang, P; Schwegler, E; Galli, G

2008-11-14

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

The 200 MeV Pi+ induced single-nucleon removal from 24Mg

NASA Technical Reports Server (NTRS)

Joyce, Donald; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph; Lieb, B. Joseph;

Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations

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

Cai, Yunfeng, E-mail: yfcai@math.pku.edu.cn; Department of Computer Science, University of California, Davis 95616; Bai, Zhaojun, E-mail: bai@cs.ucdavis.edu

2013-12-15

The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorthogonal basis for ab initio electronic structure calculations. We propose a hybrid preconditioning scheme to effectively combine global and locally accelerated preconditioners for rapid iterative diagonalization of such eigenvalue problems. In partition-of-unity finite-element (PUFE) pseudopotential density-functional calculations, employing a nonorthogonal basis, we show that the hybrid preconditioned block steepest descent method is a cost-effective eigensolver, outperforming current state-of-the-art global preconditioning schemes, and comparably efficient for the ill-conditioned generalized eigenvalue problems produced by PUFE as the locally optimal blockmore » preconditioned conjugate-gradient method for the well-conditioned standard eigenvalue problems produced by planewave methods.« less

Relativistic Atomic Data for Lines in Ge-Like Sm and Eu Ions

NASA Astrophysics Data System (ADS)

Nagy, O.; El Sayed, Fatma

2012-11-01

Energies, wavelengths, transition probabilities, and oscillator strengths have been calculated for the 4s24p2 - 4s4p3, 4s24p2 - 4s24p4d and 4s4p3 - 4p4 allowed transitions in heavy Ge-like Sm and Eu ions. The fully relativistic Multiconfiguration Dirac-Fock (MCDF) method taking into account both the correlations within the n = 4 complex and the quantum electrodynamic (QED) effects have been used in the calculations. MCDFGME code is used to calculate electron impact excitation cross sections for the 4s24p2 - 4s4p3, and 4s24p2 - 4s24p4d transitions with plane-wave Born approximation. The results of SmXXXI and Eu XXXII are compared with HFR method results.

FDTD computation of temperature elevation in the elderly for far-field RF exposures.

PubMed

Nomura, Tomoki; Laakso, Ilkka; Hirata, Akimasa

2014-03-01

Core temperature elevation and perspiration in younger and older adults is investigated for plane-wave exposure at whole-body averaged specific absorption rate of 0.4 W kg(-1). Numeric Japanese male model is considered together with a thermoregulatory response formula proposed in the authors' previous study. The frequencies considered were at 65 MHz and 2 GHz where the total power absorption in humans becomes maximal for the allowable power density prescribed in the international guidelines. From the computational results used here, the core temperature elevation in the older adult model was larger than that in the younger one at both frequencies. The reason for this difference is attributable to the difference of sweating, which is originated from the difference in the threshold activating the sweating and the decline in sweating in the legs.

Nitsche’s Method For Helmholtz Problems with Embedded Interfaces

PubMed Central

Zou, Zilong; Aquino, Wilkins; Harari, Isaac

2016-01-01

SUMMARY In this work, we use Nitsche’s formulation to weakly enforce kinematic constraints at an embedded interface in Helmholtz problems. Allowing embedded interfaces in a mesh provides significant ease for discretization, especially when material interfaces have complex geometries. We provide analytical results that establish the well-posedness of Helmholtz variational problems and convergence of the corresponding finite element discretizations when Nitsche’s method is used to enforce kinematic constraints. As in the analysis of conventional Helmholtz problems, we show that the inf-sup constant remains positive provided that the Nitsche’s stabilization parameter is judiciously chosen. We then apply our formulation to several 2D plane-wave examples that confirm our analytical findings. Doing so, we demonstrate the asymptotic convergence of the proposed method and show that numerical results are in accordance with the theoretical analysis. PMID:28713177

Accelerating Multiagent Reinforcement Learning by Equilibrium Transfer.

PubMed

Hu, Yujing; Gao, Yang; An, Bo

2015-07-01

An important approach in multiagent reinforcement learning (MARL) is equilibrium-based MARL, which adopts equilibrium solution concepts in game theory and requires agents to play equilibrium strategies at each state. However, most existing equilibrium-based MARL algorithms cannot scale due to a large number of computationally expensive equilibrium computations (e.g., computing Nash equilibria is PPAD-hard) during learning. For the first time, this paper finds that during the learning process of equilibrium-based MARL, the one-shot games corresponding to each state's successive visits often have the same or similar equilibria (for some states more than 90% of games corresponding to successive visits have similar equilibria). Inspired by this observation, this paper proposes to use equilibrium transfer to accelerate equilibrium-based MARL. The key idea of equilibrium transfer is to reuse previously computed equilibria when each agent has a small incentive to deviate. By introducing transfer loss and transfer condition, a novel framework called equilibrium transfer-based MARL is proposed. We prove that although equilibrium transfer brings transfer loss, equilibrium-based MARL algorithms can still converge to an equilibrium policy under certain assumptions. Experimental results in widely used benchmarks (e.g., grid world game, soccer game, and wall game) show that the proposed framework: 1) not only significantly accelerates equilibrium-based MARL (up to 96.7% reduction in learning time), but also achieves higher average rewards than algorithms without equilibrium transfer and 2) scales significantly better than algorithms without equilibrium transfer when the state/action space grows and the number of agents increases.

The Design and Transfer of Advanced Command and Control (C2) Computer-Based Systems

DTIC Science & Technology

1980-03-31

TECHNICAL REPORT 80-02 QUARTERLY TECHNICAL REPORT: THE DESIGN AND TRANSFER OF ADVANCED COMMAND AND CONTROL (C 2 ) COMPUTER-BASED SYSTEMS ARPA...The Tasks/Objectives and/or Purposes of the overall project are connected with the design , development, demonstration and transfer of advanced...command and control (C2 ) computer-based systems; this report covers work in the computer-based design and transfer areas only. The Technical Problems thus

A chiroptical switch based on supramolecular chirality transfer through alkyl chain entanglement and dynamic covalent bonding.

PubMed

Lv, Kai; Qin, Long; Wang, Xiufeng; Zhang, Li; Liu, Minghua

2013-12-14

Chirality transfer is an interesting phenomenon in Nature, which represents an important step to understand the evolution of chiral bias and the amplification of the chirality. In this paper, we report the chirality transfer via the entanglement of the alkyl chains between chiral gelator molecules and achiral amphiphilic Schiff base. We have found that although an achiral Schiff base amphiphile could not form organogels in any kind of organic solvents, it formed co-organogels when mixed with a chiral gelator molecule. Interestingly, the chirality of the gelator molecules was transferred to the Schiff base chromophore in the mixed co-gels and there was a maximum mixing ratio for the chirality transfer. Furthermore, the supramolecular chirality was also produced based on a dynamic covalent chemistry of an imine formed by the reaction between an aldehyde and an amine. Such a covalent bond of imine was formed reversibly depending on the pH variation. When the covalent bond was formed the chirality transfer occurred, when it was destroyed, the transfer stopped. Thus, a supramolecular chiroptical switch is obtained based on supramolecular chirality transfer and dynamic covalent chemistry.

Magnetic field role on the structure and optical response of photonic crystals based on ferrofluids containing Co{sub 0.25}Zn{sub 0.75}Fe{sub 2}O{sub 4} nanoparticles

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

López, J., E-mail: javier.lopez@correounivalle.edu.co; González, Luz E.; Quiñonez, M. F.

2014-05-21

Ferrofluids based on magnetic Co{sub 0.25}Zn{sub 0.75}Fe{sub 2}O{sub 4} ferrite nanoparticles were prepared by co-precipitation method from aqueous salt solutions of Co (II), ZnSO{sub 4}, and Fe (III) in an alkaline medium. Ferrofluids placed in an external magnetic field show properties that make them interesting as magneto-controllable soft photonic crystals. Morphological and structural characterizations of the samples were obtained from Scanning Electron Microscopy and Transmission Electron Microscopy studies. Magnetic properties were investigated with the aid of a vibrating sample magnetometer at room temperature. Herein, the Co{sub 0.25}Zn{sub 0.75}Fe{sub 2}O{sub 4} samples showed superparamagnetic behavior, according to hysteresis loop results. Takingmore » in mind that the Co-Zn ferrite hysteresis loop is very small, our magnetic nanoparticles can be considered soft magnetic material with interesting technological applications. In addition, by using the plane-wave expansion method, we studied the photonic band structure of 2D photonic crystals made of ferrofluids with the same nanoparticles. Previous experimental results show that a magnetic field applied perpendicular to the ferrofluid plane agglomerates the magnetic nanoparticles in parallel rods to form a hexagonal 2D photonic crystal. We calculated the photonic band structure of photonic crystals by means of the effective refractive index of the magnetic fluid, basing the study on the Maxwell-Garnett theory, finding that the photonic band structure does not present any band gaps under the action of applied magnetic field strengths used in our experimental conditions.« less

A Map-Based Service Supporting Different Types of Geographic Knowledge for the Public

PubMed Central

Zhou, Mengjie; Wang, Rui; Tian, Jing; Ye, Ning; Mai, Shumin

2016-01-01

The internet enables the rapid and easy creation, storage, and transfer of knowledge; however, services that transfer geographic knowledge and facilitate the public understanding of geographic knowledge are still underdeveloped to date. Existing online maps (or atlases) can support limited types of geographic knowledge. In this study, we propose a framework for map-based services to represent and transfer different types of geographic knowledge to the public. A map-based service provides tools to ensure the effective transfer of geographic knowledge. We discuss the types of geographic knowledge that should be represented and transferred to the public, and we propose guidelines and a method to represent various types of knowledge through a map-based service. To facilitate the effective transfer of geographic knowledge, tools such as auxiliary background knowledge and auxiliary map-reading tools are provided through interactions with maps. An experiment conducted to illustrate our idea and to evaluate the usefulness of the map-based service is described; the results demonstrate that the map-based service is useful for transferring different types of geographic knowledge. PMID:27045314

A Map-Based Service Supporting Different Types of Geographic Knowledge for the Public.

PubMed

Zhou, Mengjie; Wang, Rui; Tian, Jing; Ye, Ning; Mai, Shumin

2016-01-01

The internet enables the rapid and easy creation, storage, and transfer of knowledge; however, services that transfer geographic knowledge and facilitate the public understanding of geographic knowledge are still underdeveloped to date. Existing online maps (or atlases) can support limited types of geographic knowledge. In this study, we propose a framework for map-based services to represent and transfer different types of geographic knowledge to the public. A map-based service provides tools to ensure the effective transfer of geographic knowledge. We discuss the types of geographic knowledge that should be represented and transferred to the public, and we propose guidelines and a method to represent various types of knowledge through a map-based service. To facilitate the effective transfer of geographic knowledge, tools such as auxiliary background knowledge and auxiliary map-reading tools are provided through interactions with maps. An experiment conducted to illustrate our idea and to evaluate the usefulness of the map-based service is described; the results demonstrate that the map-based service is useful for transferring different types of geographic knowledge.

Investigating the Efficacy of Web-Based Transfer Training on Independent Wheelchair Transfers Through Randomized Controlled Trials.

PubMed

Worobey, Lynn A; Rigot, Stephanie K; Hogaboom, Nathan S; Venus, Chris; Boninger, Michael L

2018-01-01

To determine the efficacy of a web-based transfer training module at improving transfer technique across 3 groups: web-based training, in-person training (current standard of practice), and a waitlist control group (WLCG); and secondarily, to determine subject factors that can be used to predict improvements in transfer ability after training. Randomized controlled trials. Summer and winter sporting events for disabled veterans. A convenience sample (N=71) of manual and power wheelchair users who could transfer independently. An individualized, in-person transfer training session or a web-based transfer training module. The WLCG received the web training at their follow-up visit. Transfer Assessment Instrument (TAI) part 1 score was used to assess transfers at baseline, skill acquisition immediately posttraining, and skill retention after a 1- to 2-day follow-up period. The in-person and web-based training groups improved their median (interquartile range) TAI scores from 7.98 (7.18-8.46) to 9.13 (8.57-9.58; P<.01), and from 7.14 (6.15-7.86) to 9.23 (8.46-9.82; P<.01), respectively, compared with the WLCG that had a median score of 7.69 for both assessments (baseline, 6.15-8.46; follow-up control, 5.83-8.46). Participants retained improvements at follow-up (P>.05). A lower initial TAI score was found to be the only significant predictor of a larger percent change in TAI score after receiving training. Transfer training can improve technique with changes retained within a short follow-up window, even among experienced wheelchair users. Web-based transfer training demonstrated comparable improvements to in-person training. With almost half of the United States population consulting online resources before a health care professional, web-based training may be an effective method to increase knowledge translation. Copyright © 2017 American Congress of Rehabilitation Medicine. All rights reserved.

Risk-based transfer responses to climate change, simulated through autocorrelated stochastic methods

NASA Astrophysics Data System (ADS)

Kirsch, B.; Characklis, G. W.

2009-12-01

Maintaining municipal water supply reliability despite growing demands can be achieved through a variety of mechanisms, including supply strategies such as temporary transfers. However, much of the attention on transfers has been focused on market-based transfers in the western United States largely ignoring the potential for transfers in the eastern U.S. The different legal framework of the eastern and western U.S. leads to characteristic differences between their respective transfers. Western transfers tend to be agricultural-to-urban and involve raw, untreated water, with the transfer often involving a simple change in the location and/or timing of withdrawals. Eastern transfers tend to be contractually established urban-to-urban transfers of treated water, thereby requiring the infrastructure to transfer water between utilities. Utilities require the tools to be able to evaluate transfer decision rules and the resulting expected future transfer behavior. Given the long-term planning horizons of utilities, potential changes in hydrologic patterns due to climate change must be considered. In response, this research develops a method for generating a stochastic time series that reproduces the historic autocorrelation and can be adapted to accommodate future climate scenarios. While analogous in operation to an autoregressive model, this method reproduces the seasonal autocorrelation structure, as opposed to assuming the strict stationarity produced by an autoregressive model. Such urban-to-urban transfers are designed to be rare, transient events used primarily during times of severe drought, and incorporating Monte Carlo techniques allows for the development of probability distributions of likely outcomes. This research evaluates a system risk-based, urban-to-urban transfer agreement between three utilities in the Triangle region of North Carolina. Two utilities maintain their own surface water supplies in adjoining watersheds and look to obtain transfers via interconnections to a third utility with access to excess supply. The stochastic generation method is adapted to maintain the cross-correlation of inflows between watersheds. Risk-based decision rules are developed to govern transfers based upon the current level of risk to the water supply. This work determines how expected transfer behavior changes under four future climate scenarios assuming several different risk-thresholds.

Comment on ``Metric-affine approach to teleparallel gravity''

NASA Astrophysics Data System (ADS)

Formiga, J. B.

2013-09-01

It is well known that the teleparallel equivalent of general relativity yields the same vacuum solutions as general relativity does, which ensures that this particular teleparallel model is in good agreement with experiments. A lesser known result concerns the existence of a wider class of teleparallel models which also admits these solutions when the spacetime is diagonalizable by means of a coordinate change. However, it is stated by Obukhov and Pereira [Phys. Rev. D 67, 044016 (2003)] that the teleparallel equivalent of general relativity is the only teleparallel model which admits black holes. To show that this statement is not true, I present the result of Hayashi and Shirafuji [Phys. Rev. D 19, 3524 (1979)], which proves the existence of this wider class by showing the equivalence between two Lagrangians. It turns out that this equivalence also holds for plane-wave metrics. In addition, I update the constraints on the parameters of the teleparallel models.

Thermodynamic properties of OsB under high temperature and high pressure

NASA Astrophysics Data System (ADS)

Chen, Hai-Hua; Li, Zuo; Cheng, Yan; Bi, Yan; Cai, Ling-Cang

2011-09-01

The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67×10 -5 1/K and 2.01×10 -5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.

New knotted solutions of Maxwell's equations

NASA Astrophysics Data System (ADS)

Hoyos, Carlos; Sircar, Nilanjan; Sonnenschein, Jacob

2015-06-01

In this paper we have further developed the study of topologically non-trivial solutions of vacuum electrodynamics. We have discovered a novel method of generating such solutions by applying conformal transformations with complex parameters on known solutions expressed in terms of Bateman's variables. This has enabled us to obtain a wide class of solutions from the basic configuration, such as constant electromagnetic fields and plane-waves. We have introduced a covariant formulation of Bateman's construction and discussed the conserved charges associated with the conformal group as well as a set of four types of conserved helicities. We have also given a formulation in terms of quaternions. This led to a simple map between the electromagnetic knotted and linked solutions into flat connections of SU(2) gauge theory. We have computed the corresponding Chern-Simons charge in a class of solutions and the charge takes integer values.

Approximate treatment of semicore states in GW calculations with application to Au clusters.

PubMed

Xian, Jiawei; Baroni, Stefano; Umari, P

2014-03-28

We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G0W0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au20 and Au32, that would be otherwise very difficult to deal with.

Interactions of localized wave structures and dynamics in the defocusing coupled nonlinear Schrödinger equations.

PubMed

Zhang, Guoqiang; Yan, Zhenya; Wen, Xiao-Yong; Chen, Yong

2017-04-01

We investigate the defocusing coupled nonlinear Schrödinger equations from a 3×3 Lax pair. The Darboux transformations with the nonzero plane-wave solutions are presented to derive the newly localized wave solutions including dark-dark and bright-dark solitons, breather-breather solutions, and different types of new vector rogue wave solutions, as well as interactions between distinct types of localized wave solutions. Moreover, we analyze these solutions by means of parameters modulation. Finally, the perturbed wave propagations of some obtained solutions are explored by means of systematic simulations, which demonstrates that nearly stable and strongly unstable solutions. Our research results could constitute a significant contribution to explore the distinct nonlinear waves (e.g., dark solitons, breather solutions, and rogue wave solutions) dynamics of the coupled system in related fields such as nonlinear optics, plasma physics, oceanography, and Bose-Einstein condensates.

The Farid & Moussa Raphael Observatory

NASA Astrophysics Data System (ADS)

Hajjar, R.

2017-06-01

The Farid & Moussa Raphael Observatory (FMRO) at Notre Dame University Louaize (NDU) is a teaching, research, and outreach facility located at the main campus of the university. It located very close to the Lebanese coast, in an urbanized area. It features a 60-cm Planewave CDK telescope, and instruments that allow for photometric and spetroscopic studies. The observatory currently has one thinned, back-illuminated CCD camera, used as the main imager along with Johnson-Cousin and Sloan photometric filters. It also features two spectrographs, one of which is a fiber fed echelle spectrograph. These are used with a dedicated CCD. The observatory has served for student projects, and summer schools for advanced undergraduate and graduate students. It is also made available for use by the regional and international community. The control system is currently being configured for remote observations. A number of long-term research projects are also being launched at the observatory.

On a method computing transient wave propagation in ionospheric regions

NASA Technical Reports Server (NTRS)

Gray, K. G.; Bowhill, S. A.

1978-01-01

A consequence of an exoatmospheric nuclear burst is an electromagnetic pulse (EMP) radiated from it. In a region far enough away from the burst, where nonlinear effects can be ignored, the EMP can be represented by a large-amplitude narrow-time-width plane-wave pulse. If the ionosphere intervenes the origin and destination of the EMP, frequency dispersion can cause significant changes in the original pulse upon reception. A method of computing these dispersive effects of transient wave propagation is summarized. The method described is different from the standard transform techniques and provides physical insight into the transient wave process. The method, although exact, can be used in approximating the early-time transient response of an ionospheric region by a simple integration with only explicit knowledge of the electron density, electron collision frequency, and electron gyrofrequency required. As an illustration of the method, it is applied to a simple example and contrasted with the corresponding transform solution.

Hybrid density-functional calculations of phonons in LaCoO3

NASA Astrophysics Data System (ADS)

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

2010-12-01

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

Photometric Analysis of Eclipsing Binary Az Vir

NASA Astrophysics Data System (ADS)

Neugarten, Andrew; Akiba, Tatsuya; Gokhale, Vayujeet

2018-06-01

We present photometric analysis of the eclipsing binary star system Az Vir. Standard BVR filter data were obtained using the 17-inch PlaneWave Instruments CDK telescope at the Truman State University Observatory in Kirksville, Mo and the 31-inch NURO telescope at the Lowell Observatory complex in Flagstaff, AZ. We apply an eight-term truncated Fourier fit to the light curves generated from these data to confirm the classification of Az Vir as a W Ursae Majoris-type eclipsing variable, using criteria specified by Rucinski (1997). We also calculate the values for the O’Connell Effect Ratio (OER) and the Light Curve Asymmetry (LCA) to quantify the asymmetry in the BVR light curves. In addition, we use data provided by the SuperWASP mission to perform long term O-C (observed minus calculated) analysis on the system to determine if and how its period is changing.

Theoretical band structure of the superconducting antiperovskite oxide Sr3-xSnO

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Λ N → NN EFT potentials and hypertriton non-mesonic weak decay

NASA Astrophysics Data System (ADS)

Pérez-Obiol, Axel; Entem, David R.; Nogga, Andreas

2018-05-01

The potential for the Λ N → NN weak transition, the main responsible for the non-mesonic weak decay of hypernuclei, has been developed within the framework of effective field theory (EFT) up to next-to-leading order (NLO). The leading order (LO) and NLO contributions have been calculated in both momentum and coordinate space, and have been organised into the different operators which mediate the N → NN transition. We compare the ranges of the one-meson and two-pion exchanges for each operator. The non-mesonic weak decay of the hypertriton has been computed within the plane-wave approximation using the LO weak potential and modern strong EFT NN potentials. Formally, two methods to calculate the final state interactions among the decay products are presented. We briefly comment on the calculation of the {}{{Λ }}{}3H{\\to }3 He+{π }- mesonic weak decay.

Momentum signatures of the Anderson transition

NASA Astrophysics Data System (ADS)

Sanjib, Ghosh

This thesis explores for possible signatures of Anderson localization and the Anderson metal-insulator transition (MIT) in momentum space. We find that an initial plane-wave propagating in a disordered medium exhibits a diffusive background and two interference peaks, the coherent backscattering (CBS) and the coherent forward scattering (CFS) peaks in the momentum distribution. We show, the signatures of Anderson localization and the Anderson transition are encoded in the dynamical properties of the two interference peaks, CBS and CFS. We develop finite-time scaling theory for the angular width of the CBS peak and in the height of the CFS peak. We demonstrate how to extract properties like critical exponent, the mobility edge and signatures of multifractality from this finite-time analysis. These momentum space signatures of the Anderson transition are novel and they promise to be experimental observables for wide range of systems, from cold atoms to classical waves or any wave systems where the momentum distribution is accessible.

Transitioning NWChem to the Next Generation of Manycore Machines

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

Bylaska, Eric J.; Apra, Edoardo; Kowalski, Karol

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM,more » AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.« less

Atomic spectroscopy with twisted photons: Separation of M 1 -E 2 mixed multipoles

NASA Astrophysics Data System (ADS)

Afanasev, Andrei; Carlson, Carl E.; Solyanik, Maria

2018-02-01

We analyze atomic photoexcitation into the discrete states by twisted photons, or photons carrying extra orbital angular momentum along their direction of propagation. From the angular momentum and parity considerations, we are able to relate twisted-photon photoexcitation amplitudes to their plane-wave analogs, independently of the details of the atomic wave functions. We analyze the photoabsorption cross sections of mixed-multipolarity E 2 -M 1 transitions in ionized atoms and found fundamental differences coming from the photon topology. Our theoretical analysis demonstrates that it is possible to extract the relative transition rates of different multipolar contributions by measuring the photoexcitation rate as a function of the atom's position (or impact parameter) with respect to the optical vortex center. The proposed technique for separation of multipoles can be implemented if the target's atom position is resolved with subwavelength accuracy; for example, with Paul traps. Numerical examples are presented for Boron-like highly charged ions.

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

Seña, N.; Dussan, A.; Mesa, F.

We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the Mn{sub Ga} substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μ{sub B}/Mn-atom. The results indicate that the magnetic ground statemore » originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.« less

Approximate treatment of semicore states in GW calculations with application to Au clusters

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

Xian, Jiawei; Baroni, Stefano; CNR-IOM Democritos, Theory-Elettra group, Trieste

We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G{sub 0}W{sub 0} level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore statesmore » are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au{sub 20} and Au{sub 32}, that would be otherwise very difficult to deal with.« less

Natural abundance 14N and 15N solid-state NMR of pharmaceuticals and their polymorphs

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

Veinberg, Stanislav L.; Johnston, Karen E.; Jaroszewicz, Michael J.

14N ultra-wideline (UW), 1H{ 15N} indirectly-detected HETCOR (idHETCOR) and 15N dynamic nuclear polarization (DNP) solid-state NMR (SSNMR) experiments, in combination with plane-wave density functional theory (DFT) calculations of 14N EFG tensors, were utilized to characterize a series of nitrogen-containing active pharmaceutical ingredients (APIs), including HCl salts of scopolamine, alprenolol, isoprenaline, acebutolol, dibucaine, nicardipine, and ranitidine. Here, a case study applying these methods for the differentiation of polymorphs of bupivacaine HCl is also presented. All experiments were conducted upon samples with naturally-abundant nitrogen isotopes. For most of the APIs, it was possible to acquire frequency-stepped UW 14N SSNMR spectra of stationarymore » samples, which display powder patterns corresponding to pseudo-tetrahedral (i.e., RR'R"NH + and RR'NH 2 +) or other (i.e., RNH 2 and RNO 2) nitrogen environments.« less

Exploration geophysics calculator programs for use on Hewlett-Packard models 67 and 97 programmable calculators

USGS Publications Warehouse

Campbell, David L.; Watts, Raymond D.

1978-01-01

Program listing, instructions, and example problems are given for 12 programs for the interpretation of geophysical data, for use on Hewlett-Packard models 67 and 97 programmable hand-held calculators. These are (1) gravity anomaly over 2D prism with = 9 vertices--Talwani method; (2) magnetic anomaly (?T, ?V, or ?H) over 2D prism with = 8 vertices?Talwani method; (3) total-field magnetic anomaly profile over thick sheet/thin dike; (4) single dipping seismic refractor--interpretation and design; (5) = 4 dipping seismic refractors--interpretation; (6) = 4 dipping seismic refractors?design; (7) vertical electrical sounding over = 10 horizontal layers--Schlumberger or Wenner forward calculation; (8) vertical electric sounding: Dar Zarrouk calculations; (9) magnetotelluric planewave apparent conductivity and phase angle over = 9 horizontal layers--forward calculation; (10) petrophysics: a.c. electrical parameters; (11) petrophysics: elastic constants; (12) digital convolution with = 10-1ength filter.

Slow-light transmission with high group index and large normalized delay bandwidth product through successive defect rods on intrinsic photonic crystal waveguide

NASA Astrophysics Data System (ADS)

Elshahat, Sayed; Khan, Karim; Yadav, Ashish; Bibbò, Luigi; Ouyang, Zhengbiao

2018-07-01

We proposed a strategy with successive cavities as energy reservoirs of electromagnetic energy and light-speed reducers introduced in the first and second rows of rods on the walls of an intrinsic photonic crystal waveguide (PCW) for slow-light transmission in the PCW concerning applications for optical communication, optical computation and optical signal processing. Subsequently, plane-wave expansion method (PWE) is used for studying slow-light properties and finite-difference time-domain (FDTD) method to demonstrate the slow-light propagating property of our proposed structure. We obtained group index as exceedingly large as 6123 with normalized delay bandwidth product (NDBP) as high as 0.48. We designed a facile but more generalized structure that may provide a vital theoretical basis for further enhancing the storage capacity properties of slow light with wideband and high NDBP.

Lattice dynamical and dielectric properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2006-08-01

We present the results of ab initio calculations of the lattice dynamical and dielectric properties of the L-amino acids L-alanine, L-leucine, and L-isoleucine. Normal-mode frequencies and dielectric permittivity tensors are obtained using density-functional perturbation theory implemented within the plane-wave pseudopotential approximation. IR spectra are calculated and are used to analyze the effects of intermolecular interactions and zwitterionization upon the lattice dynamics. It is found that vibronic modes associated with the carboxy and amino functional groups undergo modification from their free-molecule values due to the presence of hydrogen bonds. The role of macroscopic electric fields set up by zone-center normal modes in the lattice dynamics is investigated by analysis of the Born effective charge. Calculated permittivity tensors are found to be greater than would be obtained by a naive use of the isolated molecular values, indicating the role of intermolecular interactions in increasing molecular polarizability.

Searching for Supersolidity in Ultracold Atomic Bose Condensates with Rashba Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Liao, Renyuan

2018-04-01

We developed a functional integral formulation for the stripe phase of spinor Bose-Einstein condensates with Rashba spin-orbit coupling. The excitation spectrum is found to exhibit double gapless band structures, identified to be two Goldstone modes resulting from spontaneously broken internal gauge symmetry and translational invariance symmetry. The sound velocities display anisotropic behavior with the lower branch vanishing in the direction perpendicular to the stripe in the x -y plane. At the transition point between the plane-wave phase and the stripe phase, physical quantities such as fluctuation correction to the ground-state energy and quantum depletion of the condensates exhibit discontinuity, characteristic of the first-order phase transition. Despite strong quantum fluctuations induced by Rashba spin-orbit coupling, we show that the supersolid phase is stable against quantum depletion. Finally, we extend our formulation to finite temperatures to account for interactions between excitations.

Chiral photonic crystal fibers with single mode and single polarization

NASA Astrophysics Data System (ADS)

Li, She; Li, Junqing

2015-12-01

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

Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical properties

NASA Astrophysics Data System (ADS)

Hughes, Zak E.; Baev, Alexander; Prasad, Paras N.; Walsh, Tiffany R.

2017-05-01

The adsorption of azobenzene (AB), ortho fluoro-azobenzene (FAB) and ortho chlor-azobenzol (ClAB), in both the cis and trans isomers, at the Au(111) and Ag(111) surfaces is investigated using plane-wave density functional calculations with the revPBE-vdW-DF functional. The resulting adsorption energies and internal structures of AB adsorbed to both metal surfaces are in broad agreement with available experimental data. In the gas phase, FAB and ClAB feature a significant reduction in the energy difference between the two isomeric states, compared with AB. This relative reduction in the energy difference is still significant for the adsorbed form of FAB but is only weakly apparent for ClAB. The absorption spectra of the molecules have also been calculated, with the halogen substituents generating significant changes in the gas phase, but only a modest difference for the adsorbed molecules.

Optimizing Excited-State Electronic-Structure Codes for Intel Knights Landing: A Case Study on the BerkeleyGW Software

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

Deslippe, Jack; da Jornada, Felipe H.; Vigil-Fowler, Derek

2016-10-06

We profile and optimize calculations performed with the BerkeleyGW code on the Xeon-Phi architecture. BerkeleyGW depends both on hand-tuned critical kernels as well as on BLAS and FFT libraries. We describe the optimization process and performance improvements achieved. We discuss a layered parallelization strategy to take advantage of vector, thread and node-level parallelism. We discuss locality changes (including the consequence of the lack of L3 cache) and effective use of the on-package high-bandwidth memory. We show preliminary results on Knights-Landing including a roofline study of code performance before and after a number of optimizations. We find that the GW methodmore » is particularly well-suited for many-core architectures due to the ability to exploit a large amount of parallelism over plane-wave components, band-pairs, and frequencies.« less

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

NASA Astrophysics Data System (ADS)

Ersan, Fatih; Gökçe, Aytaç Gürhan; Aktürk, Ethem

2016-12-01

On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone-Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone-Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μB) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

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

Perras, Frederic A.; Wang, Lin-Lin; Manzano, J. Sebastian

The efficacy of dynamic nuclear polarization (DNP) surface-enhanced NMR spectroscopy (SENS) is reviewed for alumina, silica, and ordered mesoporous carbon (OMC) materials, with vastly different surface areas, as a function of the biradical concentration. Importantly, our studies show that the use of a “one-size-fits-all” biradical concentration should be avoided when performing DNP SENS experiments and instead an optimal concentration should be selected as appropriate for the type of material studied as well as its surface area. In general, materials with greater surface areas require higher radical concentrations for best possible DNP performance. This result is explained with the use ofmore » a thermodynamic model wherein radical-surface interactions are expected to lead to an increase in the local concentration of the polarizing agent at the surface. We also show, using plane-wave density functional theory calculations, that weak radical-surface interactions are the cause of the poor performance of DNP SENS for carbonaceous materials.« less

Natural abundance 14N and 15N solid-state NMR of pharmaceuticals and their polymorphs

DOE PAGES

Veinberg, Stanislav L.; Johnston, Karen E.; Jaroszewicz, Michael J.; ...

2016-06-08

14N ultra-wideline (UW), 1H{ 15N} indirectly-detected HETCOR (idHETCOR) and 15N dynamic nuclear polarization (DNP) solid-state NMR (SSNMR) experiments, in combination with plane-wave density functional theory (DFT) calculations of 14N EFG tensors, were utilized to characterize a series of nitrogen-containing active pharmaceutical ingredients (APIs), including HCl salts of scopolamine, alprenolol, isoprenaline, acebutolol, dibucaine, nicardipine, and ranitidine. Here, a case study applying these methods for the differentiation of polymorphs of bupivacaine HCl is also presented. All experiments were conducted upon samples with naturally-abundant nitrogen isotopes. For most of the APIs, it was possible to acquire frequency-stepped UW 14N SSNMR spectra of stationarymore » samples, which display powder patterns corresponding to pseudo-tetrahedral (i.e., RR'R"NH + and RR'NH 2 +) or other (i.e., RNH 2 and RNO 2) nitrogen environments.« less

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

Hot Electrons from Two-Plasmon Decay

NASA Astrophysics Data System (ADS)

Russell, D. A.; Dubois, D. F.

2000-10-01

We solve, self-consistently, the relativistic quasilinear diffusion equation and Zakharov's model equations of Langmuir wave (LW) and ion acoustic wave (IAW) turbulence, in two dimensions, for saturated states of the Two-Plasmon Decay instability. Parameters are those of the shorter gradient scale-length (50 microns) high temperature (4 keV) inhomogeneous plasmas anticipated at LLE’s Omega laser facility. We calculate the fraction of incident laser power absorbed in hot electron production as a function of laser intensity for a plane-wave laser field propagating parallel to the background density gradient. Two distinct regimes are identified: In the strong-turbulent regime, hot electron bursts occur intermittently in time, well correlated with collapse in the LW and IAW fields. A significant fraction of the incident laser power ( ~10%) is absorbed by hot electrons during a single burst. In the weak or convective regime, relatively constant rates of hot electron production are observed at much reduced intensities.

Multiple period s-p hybridization in nano-strip embedded photonic crystal.

PubMed

Han, Seunghoon; Lee, Il-Min; Kim, Hwi; Lee, Byoungho

2005-04-04

We report and analyze hybridization of s-state and p-state modes in photonic crystal one-dimensional defect cavity array. When embedding a nano-strip into a dielectric rod photonic crystal, an effective cavity array is made, where each cavity possesses two cavity modes: s-state and p-state. The two modes are laterally even versus the nano-strip direction, and interact with each other, producing defect bands, of which the group velocity becomes zero within the first Brillouin zone. We could model and describe the phenomena by using the tight-binding method, well agreeing with the plane-wave expansion method analysis. We note that the reported s- and p-state mode interaction corresponds to the hybridization of atomic orbital in solid-state physics. The concept of multiple period s-p hybridization and the proposed model can be useful for analyzing and developing novel photonic crystal waveguides and devices.

Second Chances: Investigating Athletes’ Experiences of Talent Transfer

PubMed Central

2015-01-01

Talent transfer initiatives seek to transfer talented, mature individuals from one sport to another. Unfortunately talent transfer initiatives seem to lack an evidence-based direction and a rigorous exploration of the mechanisms underpinning the approach. The purpose of this exploratory study was to identify the factors which successfully transferring athletes cite as facilitative of talent transfer. In contrast to the anthropometric and performance variables that underpin current talent transfer initiatives, participants identified a range of psycho-behavioral and environmental factors as key to successful transfer. We argue that further research into the mechanisms of talent transfer is needed in order to provide a strong evidence base for the methodologies employed in these initiatives. PMID:26600303

Second Chances: Investigating Athletes' Experiences of Talent Transfer.

PubMed

MacNamara, Áine; Collins, Dave

2015-01-01

Talent transfer initiatives seek to transfer talented, mature individuals from one sport to another. Unfortunately talent transfer initiatives seem to lack an evidence-based direction and a rigorous exploration of the mechanisms underpinning the approach. The purpose of this exploratory study was to identify the factors which successfully transferring athletes cite as facilitative of talent transfer. In contrast to the anthropometric and performance variables that underpin current talent transfer initiatives, participants identified a range of psycho-behavioral and environmental factors as key to successful transfer. We argue that further research into the mechanisms of talent transfer is needed in order to provide a strong evidence base for the methodologies employed in these initiatives.

OpenSWPC: an open-source integrated parallel simulation code for modeling seismic wave propagation in 3D heterogeneous viscoelastic media

NASA Astrophysics Data System (ADS)

Maeda, Takuto; Takemura, Shunsuke; Furumura, Takashi

2017-07-01

We have developed an open-source software package, Open-source Seismic Wave Propagation Code (OpenSWPC), for parallel numerical simulations of seismic wave propagation in 3D and 2D (P-SV and SH) viscoelastic media based on the finite difference method in local-to-regional scales. This code is equipped with a frequency-independent attenuation model based on the generalized Zener body and an efficient perfectly matched layer for absorbing boundary condition. A hybrid-style programming using OpenMP and the Message Passing Interface (MPI) is adopted for efficient parallel computation. OpenSWPC has wide applicability for seismological studies and great portability to allowing excellent performance from PC clusters to supercomputers. Without modifying the code, users can conduct seismic wave propagation simulations using their own velocity structure models and the necessary source representations by specifying them in an input parameter file. The code has various modes for different types of velocity structure model input and different source representations such as single force, moment tensor and plane-wave incidence, which can easily be selected via the input parameters. Widely used binary data formats, the Network Common Data Form (NetCDF) and the Seismic Analysis Code (SAC) are adopted for the input of the heterogeneous structure model and the outputs of the simulation results, so users can easily handle the input/output datasets. All codes are written in Fortran 2003 and are available with detailed documents in a public repository.[Figure not available: see fulltext.

Fluid-cooled heat sink with improved fin areas and efficiencies for use in cooling various devices

DOEpatents

Bharathan, Desikan; Bennion, Kevin; Kelly, Kenneth; Narumanchi, Sreekant

2015-04-21

The disclosure provides a fluid-cooled heat sink having a heat transfer base and a plurality of heat transfer fins in thermal communication with the heat transfer base, where the heat transfer base and the heat transfer fins form a central fluid channel through which a forced or free cooling fluid may flow. The heat transfer pins are arranged around the central fluid channel with a flow space provided between adjacent pins, allowing for some portion of the central fluid channel flow to divert through the flow space. The arrangement reduces the pressure drop of the flow through the fins, optimizes average heat transfer coefficients, reduces contact and fin-pin resistances, and reduces the physical footprint of the heat sink in an operating environment.

14 CFR 91.863 - Transfers of Stage 2 airplanes with base level.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 2 2013-01-01 2013-01-01 false Transfers of Stage 2 airplanes with base... Noise Limits § 91.863 Transfers of Stage 2 airplanes with base level. (a) Stage 2 airplanes may be... the corresponding number of Stage 2 airplanes. (b) No portion of a U.S. operator's base level...

14 CFR 91.863 - Transfers of Stage 2 airplanes with base level.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 2 2012-01-01 2012-01-01 false Transfers of Stage 2 airplanes with base... Noise Limits § 91.863 Transfers of Stage 2 airplanes with base level. (a) Stage 2 airplanes may be... the corresponding number of Stage 2 airplanes. (b) No portion of a U.S. operator's base level...

14 CFR 91.863 - Transfers of Stage 2 airplanes with base level.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 2 2011-01-01 2011-01-01 false Transfers of Stage 2 airplanes with base... Noise Limits § 91.863 Transfers of Stage 2 airplanes with base level. (a) Stage 2 airplanes may be... the corresponding number of Stage 2 airplanes. (b) No portion of a U.S. operator's base level...

14 CFR 91.863 - Transfers of Stage 2 airplanes with base level.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 2 2010-01-01 2010-01-01 false Transfers of Stage 2 airplanes with base... Noise Limits § 91.863 Transfers of Stage 2 airplanes with base level. (a) Stage 2 airplanes may be... the corresponding number of Stage 2 airplanes. (b) No portion of a U.S. operator's base level...

Influence of Hydration on Proton Transfer in the Guanine-Cytosine Radical Cation (G•+-C) Base Pair: A Density Functional Theory Study

PubMed Central

Kumar, Anil; Sevilla, Michael D.

2009-01-01

On one-electron oxidation all molecules including DNA bases become more acidic in nature. For the GC base pair experiments suggest that a facile proton transfer takes place in the G•+-C base pair from N1 of G•+ to N3 of cytosine. This intra-base pair proton transfer reaction has been extensively considered using theoretical methods for the gas phase and it is predicted that the proton transfer is slightly unfavorable in disagreement with experiment. In the present study, we consider the effect of the first hydration layer on the proton transfer reaction in G•+-C by the use of density functional theory (DFT), B3LYP/6-31+G** calculations of the G•+-C base pair in the presence of 6 and 11 water molecules. Under the influence of hydration of 11 waters, a facile proton transfer from N1 of G•+ to N3 of C is predicted. The zero point energy (ZPE) corrected forward and backward energy barriers, for the proton transfer from N1 of G•+ to N3 of C, was found to be 1.4 and 2.6 kcal/mol, respectively. The proton transferred G•-(H+)C + 11H2O was found to be 1.2 kcal/mol more stable than G•+-C + 11H2O in agreement with experiment. The present calculation demonstrates that the inclusion of the first hydration shell around G•+-C base pair has an important effect on the internal proton transfer energetics. PMID:19485319

Cost Savings Associated with the Adoption of a Cloud Computing Data Transfer System for Trauma Patients.

PubMed

Feeney, James M; Montgomery, Stephanie C; Wolf, Laura; Jayaraman, Vijay; Twohig, Michael

2016-09-01

Among transferred trauma patients, challenges with the transfer of radiographic studies include problems loading or viewing the studies at the receiving hospitals, and problems manipulating, reconstructing, or evalu- ating the transferred images. Cloud-based image transfer systems may address some ofthese problems. We reviewed the charts of patients trans- ferred during one year surrounding the adoption of a cloud computing data transfer system. We compared the rates of repeat imaging before (precloud) and af- ter (postcloud) the adoption of the cloud-based data transfer system. During the precloud period, 28 out of 100 patients required 90 repeat studies. With the cloud computing transfer system in place, three out of 134 patients required seven repeat films. There was a statistically significant decrease in the proportion of patients requiring repeat films (28% to 2.2%, P < .0001). Based on an annualized volume of 200 trauma patient transfers, the cost savings estimated using three methods of cost analysis, is between $30,272 and $192,453.

A general strategy for hybrid thin film fabrication and transfer onto arbitrary substrates.

PubMed

Zhang, Yong; Magan, John J; Blau, Werner J

2014-04-28

The development of thin film-based structures/devices often requires thin films to be transferred onto arbitrary substrates/surfaces. Controllable and non-destructive transfer method, although highly desired, remains quite challenging. Here we report a general method for fabrication and transfer of hybrid (ultra)thin films. The proposed solution-based in-situ transfer method shows not only its robust ability for thin film transfer onto arbitrary substrates but also its highly controlled and non-destructive characteristic. With a hole structure as the support, fully-stretched free-standing thin film is prepared. The successful transfer to a curved surface demonstrates the possibility for production of thin film-coated complex optical components. Ultrathin (35 nm) hybrid film transferred onto PET (50 μm thick) shows high transparency (>90% in visible range), conductivity (1.54 × 10(4) S/m), and flexibility (radius of curvature down to mm scale). The reported transfer method would provide a powerful route towards complex thin film-based structures/devices.

A General Strategy for Hybrid Thin Film Fabrication and Transfer onto Arbitrary Substrates

PubMed Central

Zhang, Yong; Magan, John J.; Blau, Werner J.

2014-01-01

The development of thin film-based structures/devices often requires thin films to be transferred onto arbitrary substrates/surfaces. Controllable and non-destructive transfer method, although highly desired, remains quite challenging. Here we report a general method for fabrication and transfer of hybrid (ultra)thin films. The proposed solution-based in-situ transfer method shows not only its robust ability for thin film transfer onto arbitrary substrates but also its highly controlled and non-destructive characteristic. With a hole structure as the support, fully-stretched free-standing thin film is prepared. The successful transfer to a curved surface demonstrates the possibility for production of thin film-coated complex optical components. Ultrathin (35 nm) hybrid film transferred onto PET (50 μm thick) shows high transparency (>90% in visible range), conductivity (1.54 × 104 S/m), and flexibility (radius of curvature down to mm scale). The reported transfer method would provide a powerful route towards complex thin film-based structures/devices. PMID:24769689

Evaluation of Spanwise Variable Impedance Liners with Three-Dimensional Aeroacoustics Propagation Codes

NASA Technical Reports Server (NTRS)

Jones, M. G.; Watson, W. R.; Nark, D. M.; Schiller, N. H.

2017-01-01

Three perforate-over-honeycomb liner configurations, one uniform and two with spanwise variable impedance, are evaluated based on tests conducted in the NASA Grazing Flow Impedance Tube (GFIT) with a plane-wave source. Although the GFIT is only 2" wide, spanwise impedance variability clearly affects the measured acoustic pressure field, such that three-dimensional (3D) propagation codes are required to properly predict this acoustic pressure field. Three 3D propagation codes (CHE3D, COMSOL, and CDL) are used to predict the sound pressure level and phase at eighty-seven microphones flush-mounted in the GFIT (distributed along all four walls). The CHE3D and COMSOL codes compare favorably with the measured data, regardless of whether an exit acoustic pressure or anechoic boundary condition is employed. Except for those frequencies where the attenuation is large, the CDL code also provides acceptable estimates of the measured acoustic pressure profile. The CHE3D and COMSOL predictions diverge slightly from the measured data for frequencies away from resonance, where the attenuation is noticeably reduced, particularly when an exit acoustic pressure boundary condition is used. For these conditions, the CDL code actually provides slightly more favorable comparison with the measured data. Overall, the comparisons of predicted and measured data suggest that any of these codes can be used to understand data trends associated with spanwise variable-impedance liners.

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sun, Xiao-Wei; Liu, Zi-Jiang; Quan, Wei-Long; Song, Ting; Khenata, Rabah; Bin-Omran, Saad

2018-05-01

Using the revised Perdew-Burke-Ernzerhof generalized gradient approximation based on first-principles plane-wave pseudopotential density functional theory, the high-pressure structural phase transition of LiF is explored. From the analysis of Gibbs free energies, we find that no phase transition occurs for LiF in the presented pressure range from 0 to 1000 GPa, and this result is consistent with the theoretical prediction obtained via ab initio calculations [N.A. Smirnov, Phys. Rev. B 83 (2011) 014109]. Using the classical molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction, the melting phase diagram of LiF is determined. The obtained normalized volumes under pressure are in good agreement with our density functional theory results and the available experimental data. Meanwhile, with the help of the quasi-harmonic Debye model in which the phononic effects are considered, the thermodynamic properties of interest, including the volume thermal expansion coefficient, isothermal bulk modulus and its first and second pressure derivatives, heat capacity at constant volume, entropy, Debye temperature, and Grüneisen parameter of LiF are predicted systematically. All the properties of LiF with the stable NaCl-type structure in the temperature range of 0-4900 K and the pressure up to 1000 GPa are summarized.

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

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

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

1987-07-01

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

Effects on the magnetic and optical properties of Co-doped ZnO at different electronic states

NASA Astrophysics Data System (ADS)

Huo, Qingyu; Xu, Zhenchao; Qu, Linfeng

2017-12-01

Both blue and red shifts in the absorption spectrum of Co-doped ZnO have been reported at a similar concentration range of doped Co. Moreover, the sources of magnetism of Co-doped ZnO are controversial. To solve these problems, the geometry optimization and energy of different Co-doped ZnO systems were calculated at the states of electron spin polarization and nonspin polarization by adopting plane-wave ultra-soft pseudopotential technology based on density function theory. At the state of electron nonspin polarization, the total energies increased as the concentration of Co-doped increased. The doped systems also became unstable. The formation energies increased and doping became difficult. Furthermore, the band gaps widened and the absorption spectrum exhibited a blue shift. The band gaps were corrected by local-density approximation + U at the state of electron spin polarization. The magnetic moments of the doped systems weakened as the concentration of doped Co increased. The magnetic moments were derived from the coupling effects of sp-d. The band gaps narrowed and the absorption spectrum exhibited a red shift. The inconsistencies of the band gaps and absorption spectrum at the states of electron spin polarization and nonspin polarization were first discovered in this research, and the sources of Co-doped ZnO magnetism were also reinterpreted.

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao

2015-12-21

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve a conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number of degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, results in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as their dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10,800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5000-50,000 processors. We use DGDFT based ab initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 × 1 edge reconstruction appears in ACPNRs at room temperature.

An experimental study of the reflection from spherical and flat ended cylindrical targets suitable for fetal Doppler performance assessment.

PubMed

Preston, R C; Bond, A D

1997-01-01

The performance of small-diameter targets suitable for use as oscillating targets for testing the sensitivity of Doppler fetal heartbeat detectors has been systematically studied. Experimental results are presented in the 1.6-3.0 MHz frequency range for the plane-wave reflection loss for a total of 16 targets: spherical balls made of stainless steel; hemispherical-ended rods made of PTFE; and flat-ended rods made of stainless steel, PTFE, polycarbonate, and tungsten carbide. Results show that the fine-structure variation of reflection loss with frequency is greatest in the case of spherical ball targets and least for flat-ended targets. It has been shown that, providing care is taken during manufacture, the reflection loss from a flat-ended target can be predicted using a simple theory based on a plane disc reflector. Tungsten carbide targets consisting of a long rod with a diameter of 1.6 mm tapered down to a cylindrical flat end with a diameter of 0.4, 0.5, and 0.6 mm have been shown to provide reflection losses of between 60 and 40 dB, and to have a smooth variation of reflection loss with frequency. They can also be manufactured in a form that allows no significant interference from the supporting structure and, therefore, are ideal targets to meet the requirements of International Electrotechnical Commission 1266:1995.

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Thorium-229 solid-state nuclear clock prospects in MgF2 and LiSAF

NASA Astrophysics Data System (ADS)

Meyer, Edmund; Barker, Beau; Collins, Lee

2016-05-01

The 229 Th isomer is thought to be a good candidate for a nuclear clock based on its relatively low-energy isomer excitation of ~ 7 . 8 eV. We report on the study of Th atoms embedded in two crystals, MgF2 and LiSAF (LiSrAlF6). For MgF2 we perform an oxidation study to find the preferred ionization state of the Th atom in the crystal; Thn+, where n = 2 - 4 . We find that the preferred state is n = 4 which requires two interstitial Fluorine atoms to charge compensate. Using the results of MgF2 we then search within LiSAF for suitable dopant sites (the Sr, Al, or Li can all serve). Employing a standard density functional package using a plane-wave basis and psuedopotentials, we optimize a doped cell of increasing particle number sizes and use this to estimate the dilute doped-limit band-gap of LiSAF. Placement of the dopant on the Sr and Al sites with accompanying double and single F interstitial atom placements is also studied to determine the ground state, and comparisons are made with previous calculations. In both crystal ground states, we find that the band gap is large enough for the observation of the 229 Th nuclear isomer transition; > 9 eV.

Review of Orbital Propellant Transfer Techniques and the Feasibility of a Thermal Bootstrap Propellant Transfer Concepts

NASA Technical Reports Server (NTRS)

Yoshikawa, H. H.; Madison, I. B.

1971-01-01

This study was performed in support of the NASA Task B-2 Study Plan for Space Basing. The nature of space-based operations implies that orbital transfer of propellant is a prime consideration. The intent of this report is (1) to report on the findings and recommendations of existing literature on space-based propellant transfer techniques, and (2) to determine possible alternatives to the recommended methods. The reviewed literature recommends, in general, the use of conventional liquid transfer techniques (i.e., pumping) in conjunction with an artificially induced gravitational field. An alternate concept that was studied, the Thermal Bootstrap Transfer Process, is based on the compression of a two-phase fluid with subsequent condensation to a liquid (vapor compression/condensation). This concept utilizes the intrinsic energy capacities of the tanks and propellant by exploiting temperature differentials and available energy differences. The results indicate the thermodynamic feasibility of the Thermal Bootstrap Transfer Process for a specific range of tank sizes, temperatures, fill-factors and receiver tank heat transfer coefficients.

Converged G W quasiparticle energies for transition metal oxide perovskites

NASA Astrophysics Data System (ADS)

Ergönenc, Zeynep; Kim, Bongjae; Liu, Peitao; Kresse, Georg; Franchini, Cesare

2018-02-01

The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics, the most widely used approach to determine QP energies is the G W approximation. Although the G W method has been widely applied to many typical semiconductors and insulators, its application to more complex compounds such as transition metal oxide perovskites has been comparatively rare, and its proper use is not well established from a technical point of view. In this work, we have applied the single-shot G0W0 method to a representative set of transition metal oxide perovskites including 3 d (SrTiO3, LaScO3, SrMnO3, LaTiO3, LaVO3, LaCrO3, LaMnO3, and LaFeO3), 4 d (SrZrO3, SrTcO3, and Ca2RuO4 ), and 5 d (SrHfO3, KTaO3, and NaOsO3) compounds with different electronic configurations, magnetic orderings, structural characteristics, and band gaps ranging from 0.1 to 6.1 eV. We discuss the proper procedure to obtain well-converged QP energies and accurate band gaps within single-shot G0W0 by comparing the conventional approach based on an incremental variation of a specific set of parameters (number of bands, energy cutoff for the plane-wave expansion and number of k points) and the basis-set extrapolation scheme [J. Klimeš et al., Phys. Rev. B 90, 075125 (2014), 10.1103/PhysRevB.90.075125]. Although the conventional scheme is not supported by a formal proof of convergence, for most cases it delivers QP energies in reasonably good agreement with those obtained by the basis-set correction procedure and it is by construction more useful for calculating band structures. In addition, we have inspected the difference between the adoption of norm-conserving and ultrasoft potentials in G W calculations and found that the norm violation for the d shell can lead to less accurate results in particular for charge-transfer systems and late transition metals. A minimal statistical analysis indicates that the correlation of the G W data with the density functional theory gap is more robust than the correlation with the experimental gaps; moreover, we identify the static dielectric constant as alternative useful parameter for the approximation of G W gap in high-throughput automatic procedures. Finally, we compute the QP band structure and spectra within the random phase approximation and compare the results with available experimental data.

Synergistic electron transfer effect-based signal amplification strategy for the ultrasensitive detection of dopamine.

PubMed

Lu, Qiujun; Chen, Xiaogen; Liu, Dan; Wu, Cuiyan; Liu, Meiling; Li, Haitao; Zhang, Youyu; Yao, Shouzhuo

2018-05-15

The selective and sensitive detection of dopamine (DA) is of great significance for the identification of schizophrenia, Huntington's disease, and Parkinson's disease from the perspective of molecular diagnostics. So far, most of DA fluorescence sensors are based on the electron transfer from the fluorescence nanomaterials to DA-quinone. However, the limited electron transfer ability of the DA-quinone affects the level of detection sensitivity of these sensors. In this work, based on the DA can reduce Ag + into AgNPs followed by oxidized to DA-quinone, we developed a novel silicon nanoparticles-based electron transfer fluorescent sensor for the detection of DA. As electron transfer acceptor, the AgNPs and DA-quinone can quench the fluorescence of silicon nanoparticles effectively through the synergistic electron transfer effect. Compared with traditional fluorescence DA sensors, the proposed synergistic electron transfer-based sensor improves the detection sensitivity to a great extent (at least 10-fold improvement). The proposed sensor shows a low detection limit of DA, which is as low as 0.1 nM under the optimal conditions. This sensor has potential applicability for the detection of DA in practical sample. This work has been demonstrated to contribute to a substantial improvement in the sensitivity of the sensors. It also gives new insight into design electron transfer-based sensors. Copyright © 2018. Published by Elsevier B.V.

Fluid-cooled heat sink for use in cooling various devices

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

Bharathan, Desikan; Bennion, Kevin; Kelly, Kenneth

The disclosure provides a fluid-cooled heat sink having a heat transfer base, a shroud, and a plurality of heat transfer fins in thermal communication with the heat transfer base and the shroud, where the heat transfer base, heat transfer fins, and the shroud form a central fluid channel through which a forced or free cooling fluid may flow. The heat transfer pins are arranged around the central fluid channel with a flow space provided between adjacent pins, allowing for some portion of the central fluid channel flow to divert through the flow space. The arrangement reduces the pressure drop ofmore » the flow through the fins, optimizes average heat transfer coefficients, reduces contact and fin-pin resistances, and reduces the physical footprint of the heat sink in an operating environment.« less

Charge Transfer Inefficiency in Pinned Photodiode CMOS image sensors: Simple Montecarlo modeling and experimental measurement based on a pulsed storage-gate method

NASA Astrophysics Data System (ADS)

Pelamatti, Alice; Goiffon, Vincent; Chabane, Aziouz; Magnan, Pierre; Virmontois, Cédric; Saint-Pé, Olivier; de Boisanger, Michel Breart

2016-11-01

The charge transfer time represents the bottleneck in terms of temporal resolution in Pinned Photodiode (PPD) CMOS image sensors. This work focuses on the modeling and estimation of this key parameter. A simple numerical model of charge transfer in PPDs is presented. The model is based on a Montecarlo simulation and takes into account both charge diffusion in the PPD and the effect of potential obstacles along the charge transfer path. This work also presents a new experimental approach for the estimation of the charge transfer time, called pulsed Storage Gate (SG) method. This method, which allows reproduction of a ;worst-case; transfer condition, is based on dedicated SG pixel structures and is particularly suitable to compare transfer efficiency performances for different pixel geometries.

Heat transfer in aeropropulsion systems

NASA Astrophysics Data System (ADS)

Simoneau, R. J.

1985-07-01

Aeropropulsion heat transfer is reviewed. A research methodology based on a growing synergism between computations and experiments is examined. The aeropropulsion heat transfer arena is identified as high Reynolds number forced convection in a highly disturbed environment subject to strong gradients, body forces, abrupt geometry changes and high three dimensionality - all in an unsteady flow field. Numerous examples based on heat transfer to the aircraft gas turbine blade are presented to illustrate the types of heat transfer problems which are generic to aeropropulsion systems. The research focus of the near future in aeropropulsion heat transfer is projected.

Heat transfer in aeropropulsion systems

NASA Technical Reports Server (NTRS)

Simoneau, R. J.

1985-01-01

Aeropropulsion heat transfer is reviewed. A research methodology based on a growing synergism between computations and experiments is examined. The aeropropulsion heat transfer arena is identified as high Reynolds number forced convection in a highly disturbed environment subject to strong gradients, body forces, abrupt geometry changes and high three dimensionality - all in an unsteady flow field. Numerous examples based on heat transfer to the aircraft gas turbine blade are presented to illustrate the types of heat transfer problems which are generic to aeropropulsion systems. The research focus of the near future in aeropropulsion heat transfer is projected.

Laminar convective heat transfer of non-Newtonian nanofluids with constant wall temperature

NASA Astrophysics Data System (ADS)

Hojjat, M.; Etemad, S. Gh.; Bagheri, R.; Thibault, J.

2011-02-01

Nanofluids are obtained by dispersing homogeneously nanoparticles into a base fluid. Nanofluids often exhibit higher heat transfer rate in comparison with the base fluid. In the present study, forced convection heat transfer under laminar flow conditions was investigated experimentally for three types of non-Newtonian nanofluids in a circular tube with constant wall temperature. CMC solution was used as the base fluid and γ-Al2O3, TiO2 and CuO nanoparticles were homogeneously dispersed to create nanodispersions of different concentrations. Nanofluids as well as the base fluid show shear thinning (pseudoplastic) rheological behavior. Results show that the presence of nanoparticles increases the convective heat transfer of the nanodispersions in comparison with the base fluid. The convective heat transfer enhancement is more significant when both the Peclet number and the nanoparticle concentration are increased. The increase in convective heat transfer is higher than the increase caused by the augmentation of the effective thermal conductivity.

17 CFR 240.17Ad-17 - Transfer agents' obligation to search for lost securityholders.

Code of Federal Regulations, 2012 CFR

2012-04-01

..., each recordkeeping transfer agent shall conduct two data base searches using at least one information data base service. The transfer agent shall search by taxpayer identification number or by name if a.... Such data base searches must be conducted without charge to a lost securityholder and with the...

17 CFR 240.17Ad-17 - Transfer agents' obligation to search for lost securityholders.

Code of Federal Regulations, 2010 CFR

2010-04-01

..., each recordkeeping transfer agent shall conduct two data base searches using at least one information data base service. The transfer agent shall search by taxpayer identification number or by name if a.... Such data base searches must be conducted without charge to a lost securityholder and with the...

17 CFR 240.17Ad-17 - Transfer agents' obligation to search for lost securityholders.

Code of Federal Regulations, 2011 CFR

2011-04-01

..., each recordkeeping transfer agent shall conduct two data base searches using at least one information data base service. The transfer agent shall search by taxpayer identification number or by name if a.... Such data base searches must be conducted without charge to a lost securityholder and with the...

Are two hands (from different people) better than one? Mode effects and differential transfer between manual coordination modes.

PubMed

Gorman, Jamie C; Crites, Michael J

2013-08-01

We report an experiment in which we investigated differential transfer between unimanual (one-handed), bimanual (two-handed), and intermanual (different peoples' hands) coordination modes. People perform some manual tasks faster than others ("mode effects"). However, little is known about transfer between coordination modes. To investigate differential transfer, we draw hypotheses from two perspectives--information based and constraint based--of bimanual and interpersonal coordination and skill acquisition. Participants drove a teleoperated rover around a circular path in sets of two 2-min trials using two of the different coordination modes. Speed and variability of the rover's path were measured. Order of coordination modes was manipulated to examine differential transfer and mode effects. Differential transfer analyses revealed patterns of positive transfer from simpler (localized spatiotemporal constraints) to more complex (distributed spatiotemporal constraints) coordination modes paired with negative transfer in the opposite direction. Mode effects indicated that intermanual performance was significantly faster than unimanual performance, and bimanual performance was intermediate. Importantly, all of these effects disappeared with practice. The observed patterns of differential transfer between coordination modes may be better accounted for by a constraint-based explanation of differential transfer than by an information-based one. Mode effects may be attributable to anticipatory movements based on dyads' access to mutual visual information. Although people may be faster using more-complex coordination modes, when operators transition between modes, they may be more effective transitioning from simpler (e.g., bimanual) to more complex (e.g., intermanual) modes than vice versa. However, this difference may be critical only for novel or rarely practiced tasks.

Boiling local heat transfer enhancement in minichannels using nanofluids

PubMed Central

2013-01-01

This paper reports an experimental study on nanofluid convective boiling heat transfer in parallel rectangular minichannels of 800 μm hydraulic diameter. Experiments are conducted with pure water and silver nanoparticles suspended in water base fluid. Two small volume fractions of silver nanoparticles suspended in water are tested: 0.000237% and 0.000475%. The experimental results show that the local heat transfer coefficient, local heat flux, and local wall temperature are affected by silver nanoparticle concentration in water base fluid. In addition, different correlations established for boiling flow heat transfer in minichannels or macrochannels are evaluated. It is found that the correlation of Kandlikar and Balasubramanian is the closest to the water boiling heat transfer results. The boiling local heat transfer enhancement by adding silver nanoparticles in base fluid is not uniform along the channel flow. Better performances and highest effect of nanoparticle concentration on the heat transfer are obtained at the minichannels entrance. PMID:23506445

Mutated-leptin gene transfer induces increases in body weight by electroporation and hydrodynamics-based gene delivery in mice.

PubMed

Xiang, Lan; Murai, Atsushi; Muramatsu, Tatsuo

2005-12-01

To investigate whether in vivo gene transfer causes leptin-antagonistic effects on food intake, animal body weight and fat tissue weight, the R128Q mutated-leptin gene, an R to Q substitution at position 128 of mouse leptin, was transferred into mouse liver and leg muscle by electroporation and hydrodynamics-based gene delivery. Mutated-leptin gene transfer by electroporation caused significant increases in body weight at 5 days and after (5.4% increase relative to control; p<0.05). Hydrodynamics-based gene delivery of the mutated-leptin gene also caused an increase in body weight (3.0% increase relative to control; p<0.05). Mutated-leptin gene transfer by electroporation significantly increased the tissue weight of epididymal white fat and neuropeptide Y mRNA expression in the hypothalamus compared with those of the control group 3 weeks after gene transfer (p<0.05). These results suggest that mutated-leptin gene transfer successfully produced leptin-antagonistic effects by modulating the central regulator of energy homeostasis. Also, the extent of leptin-antagonistic effects by electroporation was much higher than hydrodynamics-based gene delivery, with at least single gene transfer.

Ligand and membrane-binding behavior of the phosphatidylinositol transfer proteins PITPα and PITPβ.

PubMed

Baptist, Matilda; Panagabko, Candace; Cockcroft, Shamshad; Atkinson, Jeffrey

2016-12-01

Phosphatidylinositol transfer proteins (PITPs) are believed to be lipid transfer proteins because of their ability to transfer either phosphatidylinositol (PI) or phosphatidylcholine (PC) between membrane compartments, in vitro. However, the detailed mechanism of this transfer process is not fully established. To further understand the transfer mechanism of PITPs we examined the interaction of PITPs with membranes using dual polarization interferometry (DPI), which measures protein binding affinity on a flat immobilized lipid surface. In addition, a fluorescence resonance energy transfer (FRET)-based assay was also employed to monitor how quickly PITPs transfer their ligands to lipid vesicles. DPI analysis revealed that PITPβ had a higher affinity to membranes compared with PITPα. Furthermore, the FRET-based transfer assay revealed that PITPβ has a higher ligand transfer rate compared with PITPα. However, both PITPα and PITPβ demonstrated a preference for highly curved membrane surfaces during ligand transfer. In other words, ligand transfer rate was higher when the accepting vesicles were highly curved.

Lunar flyby transfers between libration point orbits

NASA Astrophysics Data System (ADS)

Qi, Yi; Xu, Shijie; Qi, Rui

2017-06-01

Lunar flyby or lunar gravity assist is a classical technique to change the energy and trajectory of space vehicle in space mission. In this paper, lunar flyby transfers between Sun-Earth/Moon libration point orbits with different energies are investigated in the Sun-Earth-Moon restricted four-body problem. Distinguished by behaviours before and after lunar flyby, classification of lunar flyby orbits is defined and studied. Research indicates that junction point of special regions of four types of lunar flyby orbits denotes the perilune of lunar flyby transfer between libration point orbits. Based on those special perilunes, retrograde and prograde lunar flyby transfers are discussed in detail, respectively. The mean energy level transition distribution is proposed and applied to analyse the influence of phase angle and eccentricity on lunar flyby transfers. The phase space is divided into normal and chaotic intervals based on the topology pattern of transfers. A continuation strategy of lunar flyby transfer in the bicircular model is presented. Numerical examples show that compared with the single-impulse transfers based on patched invariant manifolds, lunar flyby transfers are more energy efficient. Finally, lunar flyby transfers are further extended to the realistic models.

Dimensions of Motivation to Transfer: A Longitudinal Analysis of Their Influence on Retention, Transfer, and Attitude Change

ERIC Educational Resources Information Center

Gegenfurtner, Andreas

2013-01-01

This longitudinal study examined the multidimensionality of motivation to transfer training. Based on self-determination theory, expectancy theory, and the theory of planned behaviour, motivation to transfer was conceptualized in three dimensions: autonomous motivation to transfer, controlled motivation to transfer, and intention to transfer.…

7 CFR 1435.313 - Permanent transfer of acreage base histories under proportionate shares.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 10 2011-01-01 2011-01-01 false Permanent transfer of acreage base histories under... histories under proportionate shares. (a) A sugarcane producer on a farm may transfer all or a portion of the producer's acreage base history of land owned, operated, or controlled to any other farm in the...

7 CFR 1435.313 - Permanent transfer of acreage base histories under proportionate shares.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 10 2014-01-01 2014-01-01 false Permanent transfer of acreage base histories under... histories under proportionate shares. (a) A sugarcane producer on a farm may transfer all or a portion of the producer's acreage base history of land owned, operated, or controlled to any other farm in the...

7 CFR 1435.313 - Permanent transfer of acreage base histories under proportionate shares.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 10 2013-01-01 2013-01-01 false Permanent transfer of acreage base histories under... histories under proportionate shares. (a) A sugarcane producer on a farm may transfer all or a portion of the producer's acreage base history of land owned, operated, or controlled to any other farm in the...

7 CFR 1435.313 - Permanent transfer of acreage base histories under proportionate shares.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 10 2012-01-01 2012-01-01 false Permanent transfer of acreage base histories under... histories under proportionate shares. (a) A sugarcane producer on a farm may transfer all or a portion of the producer's acreage base history of land owned, operated, or controlled to any other farm in the...

7 CFR 1435.313 - Permanent transfer of acreage base histories under proportionate shares.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 10 2010-01-01 2010-01-01 false Permanent transfer of acreage base histories under... histories under proportionate shares. (a) A sugarcane producer on a farm may transfer all or a portion of the producer's acreage base history of land owned, operated, or controlled to any other farm in the...

Laser induced forward transfer of graphene

NASA Astrophysics Data System (ADS)

Smits, Edsger C. P.; Walter, Arnaud; de Leeuw, Dago M.; Asadi, Kamal

2017-10-01

Transfer of graphene and other two-dimensional materials is still a technical challenge. The 2D-materials are typically patterned after transfer, which leads to a major loss of material. Here, we present laser induced forward transfer of chemical vapor deposition grown graphene layers with well-defined shapes and geometries. The transfer is based on photo-decomposition of a triazene-based transfer layer that produces N2 gas, which propels a graphene layer from the donor to the acceptor substrate. The functionality of the graphene-metal junction was verified by realizing functional bottom contact bottom gate field-effect transistors.

Base Composition Differences between Avian Myeloblastosis Virus Transfer RNA and Transfer RNA Isolated from Host Cells

PubMed Central

Randerath, Kurt; Rosenthal, Leonard J.; Zamecnik, Paul C.

1971-01-01

Using a novel chemical tritium derivative method, we have determined the base composition of 4S RNA isolated from an RNA tumor virus, the avian myeloblastosis virus, and from normal and neoplastic host cells. Extensive differences were detected, particularly with respect to the amount of methylated bases in the viral RNA. The viral 4S RNA, which fulfills the criteria for designation as transfer RNA, appears to be derived from a precursor pool that is different from the precursor population of host-cell 4S RNA. These results are discussed in regard to the possible relationship between transfer RNA of avian mycoblastosis virus and cellular transfer RNA. Images PMID:4332019

Simulation and analysis of main steam control system based on heat transfer calculation

NASA Astrophysics Data System (ADS)

Huang, Zhenqun; Li, Ruyan; Feng, Zhongbao; Wang, Songhan; Li, Wenbo; Cheng, Jiwei; Jin, Yingai

2018-05-01

In this paper, after thermal power plant 300MW boiler was studied, mat lab was used to write calculation program about heat transfer process between the main steam and boiler flue gas and amount of water was calculated to ensure the main steam temperature keeping in target temperature. Then heat transfer calculation program was introduced into Simulink simulation platform based on control system multiple models switching and heat transfer calculation. The results show that multiple models switching control system based on heat transfer calculation not only overcome the large inertia of main stream temperature, a large hysteresis characteristic of main stream temperature, but also adapted to the boiler load changing.

Proposed Principles for Promoting Pre-Service Teacher Transfer of Group-Based Learning to the Classroom: A Discussion Paper

ERIC Educational Resources Information Center

de Jong, Terry; Cullity, Marguerite; Sharp, Sue; Spiers, Sue; Wren, Julia

2010-01-01

The effective "transfer" of knowledge and skills from university to the workplace is of global interest, yet this area of inquiry lacks research. Teacher educators, for example, require information on how to advance pre-service teachers' transfer of group-based learning to the primary school classroom (Scott & Baker, 2003). Group-based learning…

Ultra-portable field transfer radiometer for vicarious calibration of earth imaging sensors

NASA Astrophysics Data System (ADS)

Thome, Kurtis; Wenny, Brian; Anderson, Nikolaus; McCorkel, Joel; Czapla-Myers, Jeffrey; Biggar, Stuart

2018-06-01

A small portable transfer radiometer has been developed as part of an effort to ensure the quality of upwelling radiance from test sites used for vicarious calibration in the solar reflective. The test sites are used to predict top-of-atmosphere reflectance relying on ground-based measurements of the atmosphere and surface. The portable transfer radiometer is designed for one-person operation for on-site field calibration of instrumentation used to determine ground-leaving radiance. The current work describes the detector- and source-based radiometric calibration of the transfer radiometer highlighting the expected accuracy and SI-traceability. The results indicate differences between the detector-based and source-based results greater than the combined uncertainties of the approaches. Results from recent field deployments of the transfer radiometer using a solar radiation based calibration agree with the source-based laboratory calibration within the combined uncertainties of the methods. The detector-based results show a significant difference to the solar-based calibration. The source-based calibration is used as the basis for a radiance-based calibration of the Landsat-8 Operational Land Imager that agrees with the OLI calibration to within the uncertainties of the methods.

Water pollutant fingerprinting tracks recent industrial transfer from coastal to inland China: A case study

PubMed Central

Zheng, Weiwei; Wang, Xia; Tian, Dajun; Jiang, Songhui; Andersen, Melvin E.; He, Genhsjeng; Crabbe, M. James C.; Zheng, Yuxin; Zhong, Yang; Qu, Weidong

2013-01-01

In recent years, China’s developed regions have transferred industries to undeveloped regions. Large numbers of unlicensed or unregistered enterprises are widespread in these undeveloped regions and they are subject to minimal regulation. Current methods for tracing industrial transfers in these areas, based on enterprise registration information or economic surveys, do not work. We have developed an analytical framework combining water fingerprinting and evolutionary analysis to trace the pollution transfer features between water sources. We collected samples in Eastern China (industrial export) and Central China (industrial acceptance) separately from two water systems. Based on the water pollutant fingerprints and evolutionary trees, we traced the pollution transfer associated with industrial transfer between the two areas. The results are consistent with four episodes of industrial transfers over the past decade. Our results also show likely types of the transferred industries - electronics, plastics, and biomedicines - that contribute to the water pollution transfer. PMID:23301152

Water pollutant fingerprinting tracks recent industrial transfer from coastal to inland China: A case study

NASA Astrophysics Data System (ADS)

Zheng, Weiwei; Wang, Xia; Tian, Dajun; Jiang, Songhui; Andersen, Melvin E.; He, Genhsjeng; Crabbe, M. James C.; Zheng, Yuxin; Zhong, Yang; Qu, Weidong

2013-01-01

In recent years, China's developed regions have transferred industries to undeveloped regions. Large numbers of unlicensed or unregistered enterprises are widespread in these undeveloped regions and they are subject to minimal regulation. Current methods for tracing industrial transfers in these areas, based on enterprise registration information or economic surveys, do not work. We have developed an analytical framework combining water fingerprinting and evolutionary analysis to trace the pollution transfer features between water sources. We collected samples in Eastern China (industrial export) and Central China (industrial acceptance) separately from two water systems. Based on the water pollutant fingerprints and evolutionary trees, we traced the pollution transfer associated with industrial transfer between the two areas. The results are consistent with four episodes of industrial transfers over the past decade. Our results also show likely types of the transferred industries - electronics, plastics, and biomedicines - that contribute to the water pollution transfer.

Design and realization of temperature measurement system based on optical fiber temperature sensor for wireless power transfer

NASA Astrophysics Data System (ADS)

Chen, Xi; Zeng, Shuang; Liu, Xiulan; Jin, Yuan; Li, Xianglong; Wang, Xiaochen

2018-02-01

The electric vehicles (EV) have become accepted by increasing numbers of people for the environmental-friendly advantages. A novel way to charge the electric vehicles is through wireless power transfer (WPT). The wireless power transfer is a high power transfer system. The high currents flowing through the transmitter and receiver coils increasing temperature affects the safety of person and charging equipment. As a result, temperature measurement for wireless power transfer is needed. In this paper, a temperature measurement system based on optical fiber temperature sensors for electric vehicle wireless power transfer is proposed. Initially, the thermal characteristics of the wireless power transfer system are studied and the advantages of optical fiber sensors are analyzed. Then the temperature measurement system based on optical fiber temperature sensor is designed. The system consists of optical subsystem, data acquisition subsystem and data processing subsystem. Finally, the system is tested and the experiment result shows that the system can realize 1°C precision and can acquire real-time temperature distribution of the coils, which can meet the requirement of the temperature measuring for wireless power transfer.

Heat transfer and pressure drop characteristics of a plate heat exchanger using water based Al2O3 nanofluid for 30° and 60° chevron angles

NASA Astrophysics Data System (ADS)

Elias, M. M.; Saidur, R.; Ben-Mansour, R.; Hepbasli, A.; Rahim, N. A.; Jesbains, K.

2018-04-01

Nanofluid is a new class of engineering fluid that has good heat transfer characteristics which is essential to increase the heat transfer performance in various engineering applications such as heat exchangers and cooling of electronics. In this study, experiments were conducted to compare the heat transfer performance and pressure drop characteristics in a plate heat exchanger (PHE) for 30° and 60° chevron angles using water based Al2O3 nanofluid at the concentrations from 0 to 0.5 vol.% for different Reynolds numbers. The thermo-physical properties has been determined and presented in this paper. At 0.5 vol% concentration, the maximum heat transfer coefficient, the overall heat transfer coefficient and the heat transfer rate for 60° chevron angle have attained a higher percentage of 15.14%, 7.8% and 15.4%, respectively in comparison with the base fluid. Consequently, when the volume concentration or Reynolds number increases, the heat transfer coefficient and the overall heat transfer coefficient as well as the heat transfer rate of the PHE (Plate Heat Exchangers) increases respectively. Similarly, the pressure drop increases with the volume concentration. 60° chevron angle showed better performance in comparison with 30° chevron angle.

POLYELECTROLYTE MULTILAYER STAMPING IN AQUEOUS PHASE AND NON-CONTACT MODE

PubMed Central

Mehrotra, Sumit; Lee, Ilsoon; Liu, Chun; Chan, Christina

2011-01-01

Polyelectrolyte multilayer (PEM) transfer printing has been previously achieved by stamping under dry conditions. Here, we show for the first time, that PEM can be transferred from a stamp to the base substrate under aqueous conditions whereby the two surfaces are in a non-contact mode. Degradable multilayers of (PAA/PEG)10.5 followed by non-degradable multilayers of (PDAC/SPS)80.5 were fabricated under acidic pH conditions on either PDMS or glass (stamp), and subsequently transferred over top of another multilayer prepared on a different substrate (base substrate), with a spacing of ~ 200 μm between the stamping surface and the base substrate. This multilayer transfer was performed under physiological pH conditions. This process is referred to herein as non-contact, aqueous-phase multilayer (NAM) transfer. NAM transfer can be useful for applications such as fabricating three-dimensional (3-D) cellular scaffolds. We attempted to create a 3-D cellular scaffold using NAM transfer, and characterized the scaffolds with conventional and fluorescence microscopy. PMID:21860540

Highly Enhanced Electromechanical Stability of Large-Area Graphene with Increased Interfacial Adhesion Energy by Electrothermal-Direct Transfer for Transparent Electrodes.

PubMed

Kim, Jangheon; Kim, Gi Gyu; Kim, Soohyun; Jung, Wonsuk

2016-09-07

Graphene, a two-dimensional sheet of carbon atoms in a hexagonal lattice structure, has been extensively investigated for research and industrial applications as a promising material with outstanding electrical, mechanical, and chemical properties. To fabricate graphene-based devices, graphene transfer to the target substrate with a clean and minimally defective surface is the first step. However, graphene transfer technologies require improvement in terms of uniform transfer with a clean, nonfolded and nontorn area, amount of defects, and electromechanical reliability of the transferred graphene. More specifically, uniform transfer of a large area is a key challenge when graphene is repetitively transferred onto pretransferred layers because the adhesion energy between graphene layers is too low to ensure uniform transfer, although uniform multilayers of graphene have exhibited enhanced electrical and optical properties. In this work, we developed a newly suggested electrothermal-direct (ETD) transfer method for large-area high quality monolayer graphene with less defects and an absence of folding or tearing of the area at the surface. This method delivers uniform multilayer transfer of graphene by repetitive monolayer transfer steps based on high adhesion energy between graphene layers and the target substrate. To investigate the highly enhanced electromechanical stability, we conducted mechanical elastic bending experiments and reliability tests in a highly humid environment. This ETD-transferred graphene is expected to replace commercial transparent electrodes with ETD graphene-based transparent electrodes and devices such as a touch panels with outstanding electromechanical stability.

Effect of proton transfer on the electronic coupling in DNA

NASA Astrophysics Data System (ADS)

Rak, Janusz; Makowska, Joanna; Voityuk, Alexander A.

2006-06-01

The effects of single and double proton transfer within Watson-Crick base pairs on donor-acceptor electronic couplings, Vda, in DNA are studied on the bases of quantum chemical calculations. Four dimers [AT,AT], [GC,GC], [GC,AT] and [GC,TA)] are considered. Three techniques - the generalized Mulliken-Hush scheme, the fragment charge method and the diabatic states method - are employed to estimate Vda for hole transfer between base pairs. We show that both single- and double proton transfer (PT) reactions may substantially affect the electronic coupling in DNA. The electronic coupling in [AT,AT] is predicted to be most sensitive to PT. Single PT within the first base pair in the dimer leads to increase in the hole transfer efficiency by a factor of 4, while proton transfer within the second pair should substantially, by 2.7 times, decrease the rate of charge transfer. Thus, directional asymmetry of the PT effects on the electronic coupling is predicted. The changes in the Vda matrix elements correlate with the topological properties of orbitals of donor and acceptor and can be qualitatively rationalized in terms of resonance structures of donor and acceptor. Atomic pair contributions to the Vda matrix elements are also analyzed.

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

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

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

Design and optimization of membrane-type acoustic metamaterials

NASA Astrophysics Data System (ADS)

Blevins, Matthew Grant

One of the most common problems in noise control is the attenuation of low frequency noise. Typical solutions require barriers with high density and/or thickness. Membrane-type acoustic metamaterials are a novel type of engineered material capable of high low-frequency transmission loss despite their small thickness and light weight. These materials are ideally suited to applications with strict size and weight limitations such as aircraft, automobiles, and buildings. The transmission loss profile can be manipulated by changing the micro-level substructure, stacking multiple unit cells, or by creating multi-celled arrays. To date, analysis has focused primarily on experimental studies in plane-wave tubes and numerical modeling using finite element methods. These methods are inefficient when used for applications that require iterative changes to the structure of the material. To facilitate design and optimization of membrane-type acoustic metamaterials, computationally efficient dynamic models based on the impedance-mobility approach are proposed. Models of a single unit cell in a waveguide and in a baffle, a double layer of unit cells in a waveguide, and an array of unit cells in a baffle are studied. The accuracy of the models and the validity of assumptions used are verified using a finite element method. The remarkable computational efficiency of the impedance-mobility models compared to finite element methods enables implementation in design tools based on a graphical user interface and in optimization schemes. Genetic algorithms are used to optimize the unit cell design for a variety of noise reduction goals, including maximizing transmission loss for broadband, narrow-band, and tonal noise sources. The tools for design and optimization created in this work will enable rapid implementation of membrane-type acoustic metamaterials to solve real-world noise control problems.

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

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

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

2014-06-14

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

General method for eliminating wave reflection in 2D photonic crystal waveguides by introducing extra scatterers based on interference cancellation of waves

NASA Astrophysics Data System (ADS)

Huang, Hao; Ouyang, Zhengbiao

2018-01-01

We propose a general method for eliminating the reflection of waves in 2 dimensional photonic crystal waveguides (2D-PCWs), a kind of 2D material, by introducing extra scatterers inside the 2D-PCWs. The intrinsic reflection in 2D-PCWs is compensated by the backward-scattered waves from these scatterers, so that the overall reflection is greatly reduced and the insertion loss is improved accordingly. We first present the basic theory for the compensation method. Then, as a demonstration, we give four examples of extremely-low-reflection and high-transmission 90°bent 2D-PCWs created according to the method proposed. In the four examples, it is demonstrated by plane-wave expansion method and finite-difference time-domain method that the 90°bent 2D-PCWs can have high transmission ratio greater than 90% in a wide range of operating frequency, and the highest transmission ratio can be greater than 99.95% with a return loss higher than 43 dB, better than that in other typical 90°bent 2D-PCWs. With our method, the bent 2D-PCWs can be optimized to obtain high transmission ratio at different operating wavelengths. As a further application of this method, a waveguide-based optical bridge for light crossing is presented, showing an optimum return loss of 46.85 dB, transmission ratio of 99.95%, and isolation rates greater than 41.77 dB. The method proposed provides also a useful way for improving conventional waveguides made of cables, fibers, or metal walls in the optical, infrared, terahertz, and microwave bands.

Alternative Fuels Data Center

Science.gov Websites

Biodiesel-Blended Diesel Documentation Requirement A person that sells or transfers a title to a biomass-based diesel or biodiesel blend for resale purposes must document the transfer. The document may amount of biomass-based diesel contained in the product. The transfer document must be kept for a period

Cognitive Transfer Outcomes for a Simulation-Based Introductory Statistics Curriculum

ERIC Educational Resources Information Center

Backman, Matthew D.; Delmas, Robert C.; Garfield, Joan

2017-01-01

Cognitive transfer is the ability to apply learned skills and knowledge to new applications and contexts. This investigation evaluates cognitive transfer outcomes for a tertiary-level introductory statistics course using the CATALST curriculum, which exclusively used simulation-based methods to develop foundations of statistical inference. A…

Sub-picosecond timing fluctuation suppression in laser-based atmospheric transfer of microwave signal using electronic phase compensation

NASA Astrophysics Data System (ADS)

Chen, Shijun; Sun, Fuyu; Bai, Qingsong; Chen, Dawei; Chen, Qiang; Hou, Dong

2017-10-01

We demonstrated a timing fluctuation suppression in outdoor laser-based atmospheric radio-frequency transfer over a 110 m one-way free-space link using an electronic phase compensation technique. Timing fluctuations and Allan Deviation are both measured to characterize the instability of transferred frequency incurred during the transfer process. With transferring a 1 GHz microwave signal over a timing fluctuation suppressed transmission link, the total root-mean-square (rms) timing fluctuation was measured to be 920 femtoseconds in 5000 s, with fractional frequency instability on the order of 1 × 10-12 at 1 s, and order of 2 × 10-16 at 1000 s. This atmospheric frequency transfer scheme with the timing fluctuation suppression technique can be used to fast build an atomic clock-based frequency free-space transmission link since its stability is superior to a commercial Cs and Rb clock.

Chloroplast genes transferred to the nuclear plant genome have adjusted to nuclear base composition and codon usage.

PubMed Central

Oliver, J L; Marín, A; Martínez-Zapater, J M

1990-01-01

During plant evolution, some plastid genes have been moved to the nuclear genome. These transferred genes are now correctly expressed in the nucleus, their products being transported into the chloroplast. We compared the base compositions, the distributions of some dinucleotides and codon usages of transferred, nuclear and chloroplast genes in two dicots and two monocots plant species. Our results indicate that transferred genes have adjusted to nuclear base composition and codon usage, being now more similar to the nuclear genes than to the chloroplast ones in every species analyzed. PMID:2308837

Electron-transfer oxidation properties of DNA bases and DNA oligomers.

PubMed

Fukuzumi, Shunichi; Miyao, Hiroshi; Ohkubo, Kei; Suenobu, Tomoyoshi

2005-04-21

Kinetics for the thermal and photoinduced electron-transfer oxidation of a series of DNA bases with various oxidants having the known one-electron reduction potentials (E(red)) in an aqueous solution at 298 K were examined, and the resulting electron-transfer rate constants (k(et)) were evaluated in light of the free energy relationship of electron transfer to determine the one-electron oxidation potentials (E(ox)) of DNA bases and the intrinsic barrier of the electron transfer. Although the E(ox) value of GMP at pH 7 is the lowest (1.07 V vs SCE) among the four DNA bases, the highest E(ox) value (CMP) is only 0.19 V higher than that of GMP. The selective oxidation of GMP in the thermal electron-transfer oxidation of GMP results from a significant decrease in the pH dependent oxidation potential due to the deprotonation of GMP*+. The one-electron reduced species of the photosensitizer produced by photoinduced electron transfer are observed as the transient absorption spectra when the free energy change of electron transfer is negative. The rate constants of electron-transfer oxidation of the guanine moieties in DNA oligomers with Fe(bpy)3(3+) and Ru(bpy)3(3+) were also determined using DNA oligomers containing different guanine (G) sequences from 1 to 10 G. The rate constants of electron-transfer oxidation of the guanine moieties in single- and double-stranded DNA oligomers with Fe(bpy)3(2+) and Ru(bpy)3(3+) are dependent on the number of sequential guanine molecules as well as on pH.

Investigation of the antioxidant and radical scavenging activities of some phenolic Schiff bases with different free radicals.

PubMed

Marković, Zoran; Đorović, Jelena; Petrović, Zorica D; Petrović, Vladimir P; Simijonović, Dušica

2015-11-01

The antioxidant properties of some phenolic Schiff bases in the presence of different reactive particles such as (•)OH, (•)OOH, (CH2=CH-O-O(•)), and (-•)O2 were investigated. The thermodynamic values, ΔH BDE, ΔH IP, and ΔH PA, were used for this purpose. Three possible mechanisms for transfer of hydrogen atom, concerted proton-electron transfer (CPET), single electron transfer followed by proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET) were considered. These mechanisms were tested in solvents of different polarity. On the basis of the obtained results it was shown that SET-PT antioxidant mechanism can be the dominant mechanism when Schiff bases react with radical cation, while SPLET and CPET are competitive mechanisms for radical scavenging of hydroxy radical in all solvents under investigation. Examined Schiff bases react with the peroxy radicals via SPLET mechanism in polar and nonpolar solvents. The superoxide radical anion reacts with these Schiff bases very slowly.

When Creativity Met Transfer: Increasing Creativity and Transfer by Controlling the Styles of Processing

ERIC Educational Resources Information Center

Kaniel, Shlomo

2013-01-01

The primary purpose of this article is to combine both transfer of learning (hereafter, transfer) and creativity into similar processes that can increase the products of transfer and creativity. Both transfer and creativity operate within reciprocal relationships between memory storage and working memory. Moreover, they are also based on moving…

Did you have an impact? A theory-based method for planning and evaluating knowledge-transfer and exchange activities in occupational health and safety.

PubMed

Kramer, Desré M; Wells, Richard P; Carlan, Nicolette; Aversa, Theresa; Bigelow, Philip P; Dixon, Shane M; McMillan, Keith

2013-01-01

Few evaluation tools are available to assess knowledge-transfer and exchange interventions. The objective of this paper is to develop and demonstrate a theory-based knowledge-transfer and exchange method of evaluation (KEME) that synthesizes 3 theoretical frameworks: the promoting action on research implementation of health services (PARiHS) model, the transtheoretical model of change, and a model of knowledge use. It proposes a new term, keme, to mean a unit of evidence-based transferable knowledge. The usefulness of the evaluation method is demonstrated with 4 occupational health and safety knowledge transfer and exchange (KTE) implementation case studies that are based upon the analysis of over 50 pre-existing interviews. The usefulness of the evaluation model has enabled us to better understand stakeholder feedback, frame our interpretation, and perform a more comprehensive evaluation of the knowledge use outcomes of our KTE efforts.

SAR Processing Based On Two-Dimensional Transfer Function

NASA Technical Reports Server (NTRS)

Chang, Chi-Yung; Jin, Michael Y.; Curlander, John C.

1994-01-01

Exact transfer function, ETF, is two-dimensional transfer function that constitutes basis of improved frequency-domain-convolution algorithm for processing synthetic-aperture-radar, SAR data. ETF incorporates terms that account for Doppler effect of motion of radar relative to scanned ground area and for antenna squint angle. Algorithm based on ETF outperforms others.

Challenging the Knowledge-Transfer Orthodoxy: Knowledge Co-construction in Technology-Enhanced Learning for Children with Autism

ERIC Educational Resources Information Center

Guldberg, Karen; Parsons, Sarah; Porayska-Pomsta, Kaska; Keay-Bright, Wendy

2017-01-01

Experimental intervention studies constitute the current dominant research designs in the autism education field. Such designs are based on a "knowledge-transfer" model of evidence-based practice in which research is conducted by researchers, and is then "transferred" to practitioners to enable them to implement evidence-based…

Experimental study on convective heat transfer of TiO2 nanofluids

NASA Astrophysics Data System (ADS)

Vakili, M.; Mohebbi, A.; Hashemipour, H.

2013-08-01

In this study, nanofluids with different TiO2 nanoparticle concentrations were synthesized and measured in different constant heat fluxes for their heat transfer behavior upon flowing through a vertical pipe. Addition of nanoparticles into the base fluid enhances the forced convective heat transfer coefficient. The results show that the enhancement of the convective heat transfer coefficient in the mixture consisting of ethylene glycol and distilled water is more than distilled water as a base fluid.

First principles calculations for liquids and solids using maximally localized Wannier functions

NASA Astrophysics Data System (ADS)

Swartz, Charles W., VI

The field of condensed matter computational physics has seen an explosion of applicability over the last 50+ years. Since the very first calculations with ENIAC and MANIAC the field has continued to pushed the boundaries of what is possible; from the first large-scale molecular dynamics simulation, to the implementation of Density Functional Theory and large scale Car-Parrinello molecular dynamics, to million-core turbulence calculations by Standford. These milestones represent not only technological advances but theoretical breakthroughs and algorithmic improvements as well. The work in this thesis was completed in the hopes of furthering such advancement, even by a small fraction. Here we will focus mainly on the calculation of electronic and structural properties of solids and liquids, where we shall implement a wide range of novel approaches that are both computational efficient and physically enlightening. To this end we routinely will work with maximally localized Wannier functions (MLWFs) which have recently seen a revival in mainstream scientific literature. MLWFs present us with interesting opportunity to calculate a localized orbital within the planewave formalism of atomistic simulations. Such a localization will prove to be invaluable in the construction of layer-based superlattice models, linear scaling hybrid functional schemes and model quasiparticle calculations. In the first application of MLWF we will look at modeling functional piezoelectricity in superlattices. Based on the locality principle of insulating superlattices, we apply the method of Wu et al to the piezoelectric strains of individual layers under iifixed displacement field. For a superlattice of arbitrary stacking sequence an accurate model is acquired for predicting piezoelectricity. By applying the model in the superlattices where ferroelectric and antiferrodistortive modes are in competition, functional piezoelectricity can be achieved. A strong nonlinear effect is observed and can be further engineered in the PbTiO3 /SrTiO3 superlattice and an interface enhancement of piezoelectricity is found in the BaTiO3 /CaTiO3 superlattice. The second project will look at The ionization potential distributions of hydrated hydroxide and hydronium which are computed within a many-body approach for electron excitations using configurations generated by ab initio molecular dynamics. The experimental features are well reproduced and found to be closely related to the molecular excitations. In the stable configurations, the ionization potential is mainly perturbed by solvent water molecules within the first solvation shell. On the other hand, electron excitation is delocalized on both proton receiving and donating complex during proton transfer, which shifts the excitation energies and broadens the spectra for both hydrated ions. The third project represents a work in progress, where we also make use of the previous electron excitation theory applied to ab initio x-ray emission spectroscopy. In this case we make use of a novel method to include the ultrafast core-hole electron dynamics present in such situations. At present we have shown only strong qualitative agreement with experiment.

Effect of graphitic carbon nanomodifiers on the electromagnetic shielding effectiveness of linear low density polyethylene nanocomposites

NASA Astrophysics Data System (ADS)

Villacorta Hernandez, Byron S.

Conductive polymer composites have become alternative materials for providing electromagnetic and electrostatic shielding where metals are not suitable. In this study, the effect of crystallinity, morphology, concentration and orientation of carbon nanomodifiers on shielding provided by their polyethylene-based composites has been investigated relative to their transport properties. First, the electrical properties and EM SE of composites consisting of heat-treated carbon nanofibers (PyrografRTM-III PR-19 CNF) in a linear low density polyethylene (LLDPE) matrix were assessed. Heat treatment (HT) of CNF at 2500°C significantly improved their graphitic crystallinity and intrinsic transport properties, thereby increasing the EM SE of the nanocomposites. Although the strain-to-failure was about one-third that of pure LLDPE, the absolute value of 180+/-98% indicates a significant retention of ductility. Second, the influence of the morphology of carbon modifiers on the electrical, thermal and mechanical properties of their composites was investigated. Four heat-treated carbon modifiers were investigated: PR-19 HT carbon nanofibers, multi-walled carbon nanotubes (MWNT HT), helical multi-walled carbon nanotubes (HCNT HT), and pitch-based P-55 carbon fibers (CF). MWHT HT, with the highest aspect ratio, led to the largest composite electrical and thermal conductivities (34 S/m, 1 W/m.K) and EM SE (~24 dB). In contrast, HCNT HT, due to their coiled shape and low aspect ratio, led to a non-percolating microstructure in the composites, which produced poor EM SE (<1 dB). Nonetheless, HCNT HT composites displayed the highest ductility (~250%) and flexibility, which is probably owed to the matrix-modifier mechanical bonding (interlocking) provided by the helical morphology. Using the carbon modifiers that previously led to the best EM SE (i.e., PR-19 HT and MWNT HT), the influence of composite electrical properties on the plane-wave EM SE in the VHF-UHF bands was studied further. Both graphitic nanomodifiers were dispersed in LLDPE matrix to produce a nominally random in-plane modifier orientation. For a concentration of 10 vol% nanomodifiers, EM SE values of 22 dB and 24 dB were obtained for PR-19 HT and MWNT HT nanocomposites (2.5-mm thick), respectively. At a high concentration of 40 vol%, EM SE values as high as 68 dB and 55 dB were respectively attained. Because such nanocomposites possess only moderate electrical conductivity, a model for generally-lossy materials was used to predict the plane-wave EM SE and its components. Based on the material properties of the nanocomposites, the predicted values of EM SE were found to be consistent with the experimental values. Finally, the electrical conductivity and EM SE of nanocomposites that contained 10 vol% of oriented graphitic nanomodifiers (PR-19 HT and MWNT HT) in LLDPE are reported. Micro-filament spinning was used to generate flow-induced orientation of the carbon nanomodifiers. Consequently, the conductivity of the resulting nanocomposites exhibited anisotropy. Thus, the in-plane conductivity in the longitudinal direction (PR-19 HT comp.: ~0.02 S/m; MWNT HT comp.: ~3 S/m) was at least an order of magnitude higher than that along the transverse direction. As measured with a rectangular waveguide (WR510, 1.45-2.2 GHz), the PR-19 HT and MWNT HT oriented nanocomposites (1-mm thick) displayed EM SE values of 0.7+/-0.4 dB and 3.0+/-0.8 dB, respectively, when the nanomodifiers were transversely oriented with the polarized electric field. In contrast, when the orientation of the nanomodifiers was parallel with the field, values of 3.2+/-1.0 dB and 9.0+/-1.0 dB were obtained, respectively. Therefore, as a result of this anisotropy, as analyzed by polarized electromagnetic waves, the composites displayed anisotropic shielding. (Abstract shortened by UMI.)

Proton radiography measurements and models of ejecta structure in shocked Sn

NASA Astrophysics Data System (ADS)

Hammerberg, J. E.; Buttler, W. T.; Llobet, A.; Morris, C.; Goett, J.; Manzanares, R.; Saunders, A.; Schmidt, D.; Tainter, A.; Vogan-McNeil, W.; Wilde, C.

2017-06-01

We discuss experimental validation of ejecta source mass and velocity models using proton radiography. We have performed ejecta measurements at the Los Alamos proton radiography facility on 7 mm thick 81 mm diameter Sn samples driven with a plane-wave high explosive lens (PBX9501 + TNT). The surface of the Sn, in contact with He gas at an initial pressure of 7 atmospheres, was machined to have 4 concentric sinusoidal features with a wavelength of λ = 2 mm in the radial direction and amplitude h0 = 0.159 mm (kh0 = 2 πh0 / λ = 0.5). The shock pressure was 27 GPa. 42 images were obtained between 0 and 14 μs from the time of shock breakout at 275 and 400 ns intervals. The Abel inverted density profiles evolve to a self-similar density distribution that depends on a scaling variable z /vs t where vs is the spike tip velocity, z is the distance from the free surface and t is the time after shock breakout. Both the density profiles and the time dependence of the mass per unit area in the evolving spikes are in good agreement with a Richtmyer-Meshkov instability based model for ejecta production and evolution. This work was performed under the auspices of the U.S. Dept. of Energy under contract DE-AC52-06NA25396. The support of the LANL ASC-PEM and Science Campaign 2 programs is gratefully acknowledged.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

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

PubMed

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

2003-10-01

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

Theoretical Study of Electronic Structure and Thermoelectric Properties of Doped CuAlO2

NASA Astrophysics Data System (ADS)

Poopanya, P.; Yangthaisong, A.; Rattanapun, C.; Wichainchai, A.

2011-05-01

The doping level dependence of thermoelectric properties of delafossite CuAlO2 has been investigated in the constant scattering time ( τ) approximation, starting from the first principles of electronic structure. In particular, the lattice parameters and the energy band structure were calculated using the total energy plane-wave pseudopotential method. It was found that the lattice parameters of CuAlO2 are a = 2.802 Å and c = 16.704 Å, and the internal parameter is u = 0.1097. CuAlO2 has an indirect band gap of 2.17 eV and a direct gap of 3.31 eV. The calculated energy band structures were then used to calculate the electrical transport coefficients of CuAlO2. By considering the effects of doping level and temperature, it was found that the Seebeck coefficient S( T) increases with increasing acceptor doping ( A d) level. The values of S( T) in our experiments correspond to an A d level at 0.262 eV, which is identified as the Fermi level of CuAlO2. Based on our experimental Seebeck coefficient and the electrical conductivity, the constant relaxation time is estimated to be 1 × 10-16 s. The power factor is large for a low A d level and increases with temperature. It is suggested that delafossite CuAlO2 can be considered as a promising thermoelectric oxide material at high doping and high temperature.

Higher-dimensional Wannier functions of multiparameter Hamiltonians

NASA Astrophysics Data System (ADS)

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

2015-05-01

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

A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study

PubMed Central

2016-01-01

The surface functionalization of TiO2-based materials with alkylsilanes is attractive in several cutting-edge applications, such as photovoltaics, sensors, and nanocarriers for the controlled release of bioactive molecules. (3-Aminopropyl)triethoxysilane (APTES) is able to self-assemble to form monolayers on TiO2 surfaces, but its adsorption geometry and solar-induced photodegradation pathways are not well understood. We here employ advanced experimental (XPS, NEXAFS, AFM, HR-TEM, and FT-IR) and theoretical (plane-wave DFT) tools to investigate the preferential interaction mode of APTES on anatase TiO2. We demonstrate that monomeric APTES chemisorption should proceed through covalent Si–O–Ti bonds. Although dimerization of the silane through Si–O–Si bonds is possible, further polymerization on the surface is scarcely probable. Terminal amino groups are expected to be partially involved in strong charge-assisted hydrogen bonds with surface hydroxyl groups of TiO2, resulting in a reduced propensity to react with other species. Solar-induced mineralization proceeds through preferential cleavage of the alkyl groups, leading to the rapid loss of the terminal NH2 moieties, whereas the Si-bearing head of APTES undergoes slower oxidation and remains bound to the surface. The suitability of employing the silane as a linker with other chemical species is discussed in the context of controlled degradation of APTES monolayers for drug release and surface patterning. PMID:28191270

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

NASA Astrophysics Data System (ADS)

Janicijevic, L.

1985-03-01

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

Electric fields and vector potentials of thin cylindrical antennas

NASA Astrophysics Data System (ADS)

King, Ronold W. P.

1990-09-01

The vector potential and electric field generated by the current in a center-driven or parasitic dipole antenna that extends from z = -h to z = h are investigated for each of the several components of the current. These include sin k(h - absolute value of z), sin k (absolute value of z) - sin kh, cos kz - cos kh, and cos kz/2 - cos kh/2. Of special interest are the interactions among the variously spaced elements in parallel nonstaggered arrays. These depend on the mutual vector potentials. It is shown that at a radial distance rho approximately = h and in the range z = -h to h, the vector potentials due to all four components become alike and have an approximately plane-wave form. Simple approximate formulas for the electric fields and vector potentials generated by each of the four distributions are derived and compared with the exact results. The application of the new formulas to large arrays is discussed.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

On the method of lumens

PubMed Central

Shera, Christopher A.

2014-01-01

Parent and Allen [(2007). J. Acoust. Soc. Am. 122, 918–931] introduced the “method of lumens” to compute the plane-wave reflectance in a duct terminated with a nonuniform impedance. The method involves splitting the duct into multiple, fictitious subducts (lumens), solving for the reflectance in each subduct, and then combining the results. The method of lumens has considerable intuitive appeal and is easily implemented in the time domain. Previously applied only in a complex acoustical setting where proper evaluation is difficult (i.e., in a model of the ear canal and tympanic membrane), the method is tested here by using it to compute the reflectance from an area constriction in an infinite lossless duct considered in the long-wavelength limit. Neither the original formulation of the method—shown here to violate energy conservation except when the termination impedance is uniform—nor a reformulation consistent with basic physical constraints yields the correct solution to this textbook problem in acoustics. The results are generalized and the nature of the errors illuminated. PMID:25480060

Calculation of the decay rate of tachyonic neutrinos against charged-lepton-pair and neutrino-pair Cerenkov radiation

NASA Astrophysics Data System (ADS)

Jentschura, Ulrich D.; Nándori, István; Ehrlich, Robert

2017-10-01

We consider in detail the calculation of the decay rate of high-energy superluminal neutrinos against (charged) lepton pair Cerenkov radiation, and neutrino pair Cerenkov radiation, i.e., against the decay channels ν \\to ν {e}+ {e}- and ν \\to ν \\overline{ν } ν . Under the hypothesis of a tachyonic nature of neutrinos, these decay channels put constraints on the lifetime of high-energy neutrinos for terrestrial experiments as well as on cosmic scales. For the oncoming neutrino, we use the Lorentz-covariant tachyonic relation {E}ν =\\sqrt{{p}2-{m}ν 2}, where m ν is the tachyonic mass parameter. We derive both threshold conditions as well as on decay and energy loss rates, using the plane-wave fundamental bispinor solutions of the tachyonic Dirac equation. Various intricacies of rest frame versus lab frame calculations are highlighted. The results are compared to the observations of high-energy IceCube neutrinos of cosmological origin.

Experimental evidence and structural modeling of nonstoichiometric (010) surfaces coexisting in hydroxyapatite nano-crystals.

PubMed

Ospina, C A; Terra, J; Ramirez, A J; Farina, M; Ellis, D E; Rossi, A M

2012-01-01

High-resolution transmission electron microscopy (HRTEM) and ab initio quantum-mechanical calculations of electronic structure were combined to investigate the structure of the hydroxyapatite (HA) (010) surface, which plays an important role in HA interactions with biological media. HA was synthesized by in vitro precipitation at 37°C. HRTEM images revealed thin elongated rod nanoparticles with preferential growth along the [001] direction and terminations parallel to the (010) plane. The focal series reconstruction (FSR) technique was applied to develop an atomic-scale structural model of the high-resolution images. The HRTEM simulations identified the coexistence of two structurally distinct terminations for (010) surfaces: a rather flat Ca(II)-terminated surface and a zig-zag structure with open OH channels. Density functional theory (DFT) was applied in a periodic slab plane-wave pseudopotential approach to refine details of atomic coordination and bond lengths of Ca(I) and Ca(II) sites in hydrated HA (010) surfaces, starting from the HRTEM model. Copyright © 2011 Elsevier B.V. All rights reserved.

Rogue waves of the Kundu-Eckhaus equation in a chaotic wave field.

PubMed

Bayindir, Cihan

2016-03-01

In this paper we study the properties of the chaotic wave fields generated in the frame of the Kundu-Eckhaus equation (KEE). Modulation instability results in a chaotic wave field which exhibits small-scale filaments with a free propagation constant, k. The average velocity of the filaments is approximately given by the average group velocity calculated from the dispersion relation for the plane-wave solution; however, direction of propagation is controlled by the β parameter, the constant in front of the Raman-effect term. We have also calculated the probabilities of the rogue wave occurrence for various values of propagation constant k and showed that the probability of rogue wave occurrence depends on k. Additionally, we have showed that the probability of rogue wave occurrence significantly depends on the quintic and the Raman-effect nonlinear terms of the KEE. Statistical comparisons between the KEE and the cubic nonlinear Schrödinger equation have also been presented.

A streaming multi-GPU implementation of image simulation algorithms for scanning transmission electron microscopy

DOE PAGES

Pryor, Alan; Ophus, Colin; Miao, Jianwei

2017-10-25

Simulation of atomic-resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated scattering matrix (PRISM), demonstrates potential for significant acceleration of such simulations with negligible loss of accuracy. In this paper, we present a software package called Prismatic for parallelized simulation of image formation in scanning transmission electron microscopy (STEM) using both the PRISM and multislice methods. By distributing the workload between multiple CUDA-enabled GPUs and multicore processors, accelerations as high as 1000 × for PRISM and 15 × for multislice are achieved relative to traditionalmore » multislice implementations using a single 4-GPU machine. We demonstrate a potentially important application of Prismatic, using it to compute images for atomic electron tomography at sufficient speeds to include in the reconstruction pipeline. Prismatic is freely available both as an open-source CUDA/C++ package with a graphical user interface and as a Python package, PyPrismatic.« less

Identification of complex stiffness tensor from waveform reconstruction

NASA Astrophysics Data System (ADS)

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

2002-03-01

An inverse method is proposed in order to determine the viscoelastic properties of composite-material plates from the plane-wave transmitted acoustic field. Analytical formulations of both the plate transmission coefficient and its first and second derivatives are established, and included in a two-step inversion scheme. Two objective functions to be minimized are then designed by considering the well-known maximum-likelihood principle and by using an analytic signal formulation. Through these innovative objective functions, the robustness of the inversion process against high level of noise in waveforms is improved and the method can be applied to a very thin specimen. The suitability of the inversion process for viscoelastic property identification is demonstrated using simulated data for composite materials with different anisotropy and damping degrees. A study of the effect of the rheologic model choice on the elastic property identification emphasizes the relevance of using a phenomenological description considering viscosity. Experimental characterizations show then the good reliability of the proposed approach. Difficulties arise experimentally for particular anisotropic media.

Optimal sample formulations for DNP SENS: The importance of radical-surface interactions

DOE PAGES

Perras, Frederic A.; Wang, Lin-Lin; Manzano, J. Sebastian; ...

2017-11-15

The efficacy of dynamic nuclear polarization (DNP) surface-enhanced NMR spectroscopy (SENS) is reviewed for alumina, silica, and ordered mesoporous carbon (OMC) materials, with vastly different surface areas, as a function of the biradical concentration. Importantly, our studies show that the use of a “one-size-fits-all” biradical concentration should be avoided when performing DNP SENS experiments and instead an optimal concentration should be selected as appropriate for the type of material studied as well as its surface area. In general, materials with greater surface areas require higher radical concentrations for best possible DNP performance. This result is explained with the use ofmore » a thermodynamic model wherein radical-surface interactions are expected to lead to an increase in the local concentration of the polarizing agent at the surface. We also show, using plane-wave density functional theory calculations, that weak radical-surface interactions are the cause of the poor performance of DNP SENS for carbonaceous materials.« less

Model selection and Bayesian inference for high-resolution seabed reflection inversion.

PubMed

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

2009-02-01

This paper applies Bayesian inference, including model selection and posterior parameter inference, to inversion of seabed reflection data to resolve sediment structure at a spatial scale below the pulse length of the acoustic source. A practical approach to model selection is used, employing the Bayesian information criterion to decide on the number of sediment layers needed to sufficiently fit the data while satisfying parsimony to avoid overparametrization. Posterior parameter inference is carried out using an efficient Metropolis-Hastings algorithm for high-dimensional models, and results are presented as marginal-probability depth distributions for sound velocity, density, and attenuation. The approach is applied to plane-wave reflection-coefficient inversion of single-bounce data collected on the Malta Plateau, Mediterranean Sea, which indicate complex fine structure close to the water-sediment interface. This fine structure is resolved in the geoacoustic inversion results in terms of four layers within the upper meter of sediments. The inversion results are in good agreement with parameter estimates from a gravity core taken at the experiment site.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Quasi-one-dimensional spin-orbit- and Rabi-coupled bright dipolar Bose-Einstein-condensate solitons

NASA Astrophysics Data System (ADS)

Chiquillo, Emerson

2018-01-01

We study the formation of stable bright solitons in quasi-one-dimensional (quasi-1D) spin-orbit- (SO-) and Rabi-coupled two pseudospinor dipolar Bose-Einstein condensates (BECs) of 164Dy atoms in the presence of repulsive contact interactions. As a result of the combined attraction-repulsion effect of both interactions and the addition of SO and Rabi couplings, two kinds of ground states in the form of self-trapped bright solitons can be formed, a plane-wave soliton (PWS) and a stripe soliton (SS). These quasi-1D solitons cannot exist in a condensate with purely repulsive contact interactions and SO and Rabi couplings (no dipole). Neglecting the repulsive contact interactions, our findings also show the possibility of creating PWSs and SSs. When the strengths of the two interactions are close to each other, the SS develops an oscillatory instability indicating a possibility of a breather solution, eventually leading to its destruction. We also obtain a phase diagram showing regions where the solution is a PWS or SS.

Simulations of wave propagation and disorder in 3D non-close-packed colloidal photonic crystals with low refractive index contrast.

PubMed

Glushko, O; Meisels, R; Kuchar, F

2010-03-29

The plane-wave expansion method (PWEM), the multiple-scattering method (MSM) and the 3D finite-difference time-domain method (FDTD) are applied for simulations of propagation of electromagnetic waves through 3D colloidal photonic crystals. The system investigated is not a "usual" artificial opal with close-packed fcc lattice but a dilute bcc structure which occurs due to long-range repulsive interaction between electrically charged colloidal particles during the growth process. The basic optical properties of non-close-packed colloidal PhCs are explored by examining the band structure and reflection spectra for a bcc lattice of silica spheres in an aqueous medium. Finite size effects and correspondence between the Bragg model, band structure and reflection spectra are discussed. The effects of size, positional and missing-spheres disorder are investigated. In addition, by analyzing the results of experimental work we show that the fabricated structures have reduced plane-to-plane distance probably due to the effect of gravity during growth.

Laser backscattered from partially convex targets of large sizes in random media for E-wave polarization.

PubMed

El-Ocla, Hosam

2006-08-01

The characteristics of a radar cross section (RCS) of partially convex targets with large sizes up to five wavelengths in free space and random media are studied. The nature of the incident wave is an important factor in remote sensing and radar detection applications. I investigate the effects of beam wave incidence on the performance of RCS, drawing on the method I used in a previous study on plane-wave incidence. A beam wave can be considered a plane wave if the target size is smaller than the beam width. Therefore, to have a beam wave with a limited spot on the target, the target size should be larger than the beam width (assuming E-wave incidence wave polarization. The effects of the target configuration, random medium parameters, and the beam width on the laser RCS and the enhancement in the radar cross section are numerically analyzed, resulting in the possibility of having some sort of control over radar detection using beam wave incidence.

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

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

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

Comparison of sigma(o) obtained from the conventional definition with sigma(o) appearing in the radar equation for randomly rough surfaces

NASA Technical Reports Server (NTRS)

Levine, D. M.

1981-01-01

A comparison is made of the radar cross section of rough surface calculated in one case from the conventional definition and obtained in the second case directly from the radar equation. The validity of the conventional definition representing the cross section appearing in the radar equation is determined. The analysis is executed in the special case of perfectly conducting, randomly corrugated surfaces in the physical optics limit. The radar equation is obtained by solving for the radiation scattered from an arbitrary source back to a colocated antenna. The signal out of the receiving antenna is computed from this solution and the result put into a form recognizeable as the radar equation. The conventional definition is obtained by solving a similar problem but for backscatter from an incident planewave. It is shown that these tow forms for sigma are the same if the observer is far enough from the surface.

First measurement of unpolarized semi-inclusive deep-inelastic scattering cross sections from a He 3 target [First measurement of unpolarized SIDIS cross section from a 3He target

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

Yan, X.; Allada, K.; Aniol, K.

2017-03-24

Here, the unpolarized semi-inclusive deep-inelastic scattering (SIDIS) differential cross sections in 3He(e,e'π ±)X have been measured for the first time in Jefferson Lab experiment E06-010 with a 5.9 GeV e – beam on a 3He gas target. The experiment focuses on the valence quark region, covering a kinematic range 0.12 < x bj < 0.45,1 < Q 2 < 4(GeV/c) 2,0.45 < z h < 0.65, and 0.05 < P t < 0.55GeV/c. The extracted SIDIS differential cross sections of π± production are compared with existing phenomenological models while the 3He nucleus approximated as two protons and one neutron inmore » a plane-wave picture, in multidimensional bins. Within the experimental uncertainties, the azimuthal modulations of the cross sections are found to be consistent with zero.« less

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

PubMed

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

2010-10-01

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

The First Year of Robotic Science with MINERVA

NASA Astrophysics Data System (ADS)

McCrady, Nate; Johnson, John A.; Wright, Jason; Wittenmyer, Robert; Eastman, Jason; Beatty, Thomas G.; Bottom, Michael; Johnson, Samson

2016-01-01

Detection of low-mass exoplanets orbiting Sun-like stars requires high cadence, long time-baseline observations that are impossible to obtain on shared large telescopes. MINERVA is a dedicated observatory for exoplanet detection that consists of four robotic 0.7-meter PlaneWave telescopes located at Whipple Observatory on Mt Hopkins, Arizona. First light science began in May 2015 with photometric monitoring of transit and microlensing events. The four telescopes can observe different targets, or provide simultaneous multi-color light curves of a single event. We will add a purpose-built, temperature-stabilized, high precision iodine cell spectrometer from Callaghan Innovation in 2016 to facilitate velocimetric search for low-mass exoplanets around nearby stars. The flexibility of the MINERVA array provides a natural avenue for educational and public outreach activities. One telescope in the array can break formation to observe targets from a queue or respond to remote operations from astronomy courses at a partner institution. MINERVA is a collaboration among Harvard U., Penn State U., U. Montana, and U. New South Wales.

A streaming multi-GPU implementation of image simulation algorithms for scanning transmission electron microscopy.

PubMed

Pryor, Alan; Ophus, Colin; Miao, Jianwei

2017-01-01

Simulation of atomic-resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated scattering matrix (PRISM), demonstrates potential for significant acceleration of such simulations with negligible loss of accuracy. Here, we present a software package called Prismatic for parallelized simulation of image formation in scanning transmission electron microscopy (STEM) using both the PRISM and multislice methods. By distributing the workload between multiple CUDA-enabled GPUs and multicore processors, accelerations as high as 1000 × for PRISM and 15 × for multislice are achieved relative to traditional multislice implementations using a single 4-GPU machine. We demonstrate a potentially important application of Prismatic , using it to compute images for atomic electron tomography at sufficient speeds to include in the reconstruction pipeline. Prismatic is freely available both as an open-source CUDA/C++ package with a graphical user interface and as a Python package, PyPrismatic .

Long-range parametric amplification of THz wave with absorption loss exceeding parametric gain.

PubMed

Wang, Tsong-Dong; Huang, Yen-Chieh; Chuang, Ming-Yun; Lin, Yen-Hou; Lee, Ching-Han; Lin, Yen-Yin; Lin, Fan-Yi; Kitaeva, Galiya Kh

2013-01-28

Optical parametric mixing is a popular scheme to generate an idler wave at THz frequencies, although the THz wave is often absorbing in the nonlinear optical material. It is widely suggested that the useful material length for co-directional parametric mixing with strong THz-wave absorption is comparable to the THz-wave absorption length in the material. Here we show that, even in the limit of the absorption loss exceeding parametric gain, the THz idler wave can grows monotonically from optical parametric amplification over a much longer distance in a nonlinear optical material until pump depletion. The coherent production of the non-absorbing signal wave can assist the growth of the highly absorbing idler wave. We also show that, for the case of an equal input pump and signal in difference frequency generation, the quick saturation of the THz idler wave predicted from a much simplified and yet popular plane-wave model fails when fast diffraction of the THz wave from the co-propagating optical mixing waves is considered.

Electron-pair-production cross section in the tip region of the positron spectrum

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

Sud, K.K.; Sharma, D.K.

1984-11-01

The radial integrals for electron-pair production in a point Coulomb potential have been expressed by Sud, Sharma, and Sud in terms of the matrix generalization of the GAMMA function. Two new partial differential equations in photon energy satisfied by the matrix GAMMA function are obtained. We have obtained, on integrating the partial differential equations, accurate radial integrals as a function of photon energy for the pair production by intermediate-energy photons. The cross section in the tip region of the spectrum are calculated for photons of energy 5.0 to 10.0 MeV for /sup 92/U. The new technique results in extensive savingmore » in computer time as the basic radial integrals in terms of the hypergeometric function F/sub 2/ are computed at one photon energy for each pair of partial waves. The results of our calculations are compared with plane-wave Born-approximation results and with the calculations of Dugne and of Deck, Moroi, and Alling.« less

A streaming multi-GPU implementation of image simulation algorithms for scanning transmission electron microscopy

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

Pryor, Alan; Ophus, Colin; Miao, Jianwei

Simulation of atomic-resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated scattering matrix (PRISM), demonstrates potential for significant acceleration of such simulations with negligible loss of accuracy. In this paper, we present a software package called Prismatic for parallelized simulation of image formation in scanning transmission electron microscopy (STEM) using both the PRISM and multislice methods. By distributing the workload between multiple CUDA-enabled GPUs and multicore processors, accelerations as high as 1000 × for PRISM and 15 × for multislice are achieved relative to traditionalmore » multislice implementations using a single 4-GPU machine. We demonstrate a potentially important application of Prismatic, using it to compute images for atomic electron tomography at sufficient speeds to include in the reconstruction pipeline. Prismatic is freely available both as an open-source CUDA/C++ package with a graphical user interface and as a Python package, PyPrismatic.« less

Uncertainties associated with parameter estimation in atmospheric infrasound arrays.

PubMed

Szuberla, Curt A L; Olson, John V

2004-01-01

This study describes a method for determining the statistical confidence in estimates of direction-of-arrival and trace velocity stemming from signals present in atmospheric infrasound data. It is assumed that the signal source is far enough removed from the infrasound sensor array that a plane-wave approximation holds, and that multipath and multiple source effects are not present. Propagation path and medium inhomogeneities are assumed not to be known at the time of signal detection, but the ensemble of time delays of signal arrivals between array sensor pairs is estimable and corrupted by uncorrelated Gaussian noise. The method results in a set of practical uncertainties that lend themselves to a geometric interpretation. Although quite general, this method is intended for use by analysts interpreting data from atmospheric acoustic arrays, or those interested in designing and deploying them. The method is applied to infrasound arrays typical of those deployed as a part of the International Monitoring System of the Comprehensive Nuclear-Test-Ban Treaty Organization.

First-principles study of high-pressure structural phase transitions of magnesium

NASA Astrophysics Data System (ADS)

Liu, Qiuxiang; Fan, Changzeng; Zhang, Ruijun

2009-06-01

The structural phase transitions for the hcp, bcc, dhcp, and fcc of magnesium at hydrostatic pressures larger than about 200 GPa at zero temperature are studied by first-principles total energy calculations. The plane-wave basis pseudopotential method has been adopted, in which the generalized gradient approximation implanted in the CASTEP code is employed. By comparing the enthalpy differences of the hcp structure with other three structures under different pressures, it can be seen that when the pressure becomes higher than about 65, 130, and 190 GPa, the bcc, dhcp, and fcc structures become more stable relative to the hcp structure, respectively. Due to the lowest enthalpy value of the bcc structure above 65 GPa, it can be deduced that magnesium may transform to the bcc structure from the ground state hcp structure around 65 GPa, but no further phase transitions occur without additionally applying high temperature. In addition, the equation of state of magnesium is calculated, indicating that bcc structure is the softest phase.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Tiny graviton matrix theory/SYM correspondence: Analysis of BPS states

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

Ali-Akbari, M.; Torabian, M.; Department of Physics, Sharif University of Technology, P.O. Box 11365-9161, Tehran

2006-09-15

In this paper we continue analysis of the Matrix theory describing the DLCQ of type IIB string theory on AdS{sub 5}xS{sup 5} (and/or the plane-wave) background, i.e. the tiny graviton matrix theory (TGMT) [M. M. Sheikh-Jabbari, J. High Energy Phys. 09 (2004) 017.]. We study and classify 1/2, 1/4, and 1/8 BPS solutions of the TGMT which are generically of the form of rotating three-brane giants. These are branes whose shape are deformed three-spheres and hyperboloids. In lack of a classification of such ten-dimensional type IIb supergravity configurations, we focus on the dual N=4 four-dimensional 1/2, 1/4, and one 1/8more » BPS operators and show that they are in one-to-one correspondence with the states of the same set of quantum numbers in TGMT. This provides further evidence in support of the matrix theory.« less

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

CLSI-based transference and verification of CALIPER pediatric reference intervals for 29 Ortho VITROS 5600 chemistry assays.

PubMed

Higgins, Victoria; Truong, Dorothy; Woroch, Amy; Chan, Man Khun; Tahmasebi, Houman; Adeli, Khosrow

2018-03-01

Evidence-based reference intervals (RIs) are essential to accurately interpret pediatric laboratory test results. To fill gaps in pediatric RIs, the Canadian Laboratory Initiative on Pediatric Reference Intervals (CALIPER) project developed an age- and sex-specific pediatric RI database based on healthy pediatric subjects. Originally established for Abbott ARCHITECT assays, CALIPER RIs were transferred to assays on Beckman, Roche, Siemens, and Ortho analytical platforms. This study provides transferred reference intervals for 29 biochemical assays for the Ortho VITROS 5600 Chemistry System (Ortho). Based on Clinical Laboratory Standards Institute (CLSI) guidelines, a method comparison analysis was performed by measuring approximately 200 patient serum samples using Abbott and Ortho assays. The equation of the line of best fit was calculated and the appropriateness of the linear model was assessed. This equation was used to transfer RIs from Abbott to Ortho assays. Transferred RIs were verified using 84 healthy pediatric serum samples from the CALIPER cohort. RIs for most chemistry analytes successfully transferred from Abbott to Ortho assays. Calcium and CO 2 did not meet statistical criteria for transference (r 2 <0.70). Of the 32 transferred reference intervals, 29 successfully verified with approximately 90% of results from reference samples falling within transferred confidence limits. Transferred RIs for total bilirubin, magnesium, and LDH did not meet verification criteria and are not reported. This study broadens the utility of the CALIPER pediatric RI database to laboratories using Ortho VITROS 5600 biochemical assays. Clinical laboratories should verify CALIPER reference intervals for their specific analytical platform and local population as recommended by CLSI. Copyright © 2018 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

Relationships between the decoupled and coupled transfer functions: Theoretical studies and experimental validation

NASA Astrophysics Data System (ADS)

Wang, Zengwei; Zhu, Ping; Liu, Zhao

2018-01-01

A generalized method for predicting the decoupled transfer functions based on in-situ transfer functions is proposed. The method allows predicting the decoupled transfer functions using coupled transfer functions, without disassembling the system. Two ways to derive relationships between the decoupled and coupled transfer functions are presented. Issues related to immeasurability of coupled transfer functions are also discussed. The proposed method is validated by numerical and experimental case studies.

Factors Affecting Training Transfer: Participants' Motivation to Transfer Training, Literature Review

ERIC Educational Resources Information Center

Alawneh, Muhammad K.

2008-01-01

This article investigates factors that motivate participants in learning and training activities to transfer skills, knowledge and attitude from the learning setting to the workplace. Based on training transfer theories hypothesized by Holton (1996), one of the major theories that affect an organization's learning is motivation to transfer theory.…

Long-Term Instability of GPS-Based Time Transfer and Proposals for Improvements

DTIC Science & Technology

2011-01-01

receiver, or use of a completely independent technique such as Two-Way Satellite Time and Frequency Transfer ( TWSTFT ), helps to identify which receiver...is generated using not only the PTB’s Two-Way Satellite Time and Frequency Transfer ( TWSTFT or TW) links, but also links based on other PTB GNSS...including the PTB by X WX [1,2]; delay variations in other PTB time transfer systems would have an additive effect whether they were TWSTFT or GNSS

Numerical simulation of nanofluids based on power-law fluids with flow and heat transfer

NASA Astrophysics Data System (ADS)

Li, Lin; Jiang, Yongyue; Chen, Aixin

2017-04-01

In this paper, we investigate the heat transfer of nanofluids based on power-law fluids and movement of nanoparticles with the effect of thermophoresis in a rotating circular groove. The velocity of circular groove rotating is a constant and the temperature on the wall is kept to be zero all the time which is different from the temperature of nanofluids in the initial time. The effects of thermophoresis and Brownian diffusion are considered in temperature and concentration equations, and it is assumed that the thermal conductivity of nanofluids is a function of concentration of nanoparticles. Based on numerical results, it can be found that nanofluids improve the process of heat transfer than base fluids in a rotating circular groove. The enhancement of heat transfer increases as the power law index of base fluids decreases.

31 CFR 205.17 - Are funds transfers delayed by automated payment systems restrictions based on the size and...

Code of Federal Regulations, 2010 CFR

2010-07-01

... automated payment systems restrictions based on the size and timing of the drawdown request subject to this... EFFICIENT FEDERAL-STATE FUNDS TRANSFERS Rules Applicable to Federal Assistance Programs Included in a Treasury-State Agreement § 205.17 Are funds transfers delayed by automated payment systems restrictions...

Repairing Student Misconceptions in Heat Transfer Using Inquiry-Based Activities

ERIC Educational Resources Information Center

Prince, Michael; Vigeant, Margot; Nottis, Katharyn

2016-01-01

Eight inquiry-based activities, described here in sufficient detail for faculty to adopt in their own courses, were designed to teach students fundamental concepts in heat transfer. The concept areas chosen were (1) factors affecting the rate vs. amount of heat transfer, (2) temperature vs. perceptions of hot and cold, (3) temperature vs. energy…

28 CFR 570.35 - Transfer furlough eligibility requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... facility based on the inmate's security designation and custody classification at the time of transfer. (d... security designation and custody classification at the time of transfer. ... 28 Judicial Administration 2 2012-07-01 2012-07-01 false Transfer furlough eligibility...

28 CFR 570.35 - Transfer furlough eligibility requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... facility based on the inmate's security designation and custody classification at the time of transfer. (d... security designation and custody classification at the time of transfer. ... 28 Judicial Administration 2 2011-07-01 2011-07-01 false Transfer furlough eligibility...

28 CFR 570.35 - Transfer furlough eligibility requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... facility based on the inmate's security designation and custody classification at the time of transfer. (d... security designation and custody classification at the time of transfer. ... 28 Judicial Administration 2 2014-07-01 2014-07-01 false Transfer furlough eligibility...

28 CFR 570.35 - Transfer furlough eligibility requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... facility based on the inmate's security designation and custody classification at the time of transfer. (d... security designation and custody classification at the time of transfer. ... 28 Judicial Administration 2 2013-07-01 2013-07-01 false Transfer furlough eligibility...

Thermophysical Properties of Nanoparticle-Enhanced Ionic Liquids (NEILs) Heat-Transfer Fluids

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

Fox, Elise B.; Visser, Ann E.; Bridges, Nicholas J.

2013-06-20

An experimental investigation was completed on nanoparticle enhanced ionic liquid heat transfer fluids as an alternative to conventional organic based heat transfer fluids (HTFs). These nanoparticle-based HTFs have the potential to deliver higher thermal conductivity than the base fluid without a significant increase in viscosity at elevated temperatures. The effect of nanoparticle morphology and chemistry on thermophysical properties was examined. Whisker shaped nanomaterials were found to have the largest thermal conductivity temperature dependence and were also less likely to agglomerate in the base fluid than spherical shaped nanomaterials.

Physics-Based Modeling and Measurement of High-Flux Condensation Heat Transfer

DTIC Science & Technology

2011-09-01

TRANSFER (Contract No. N000140811139) by Prof. Issam Mudawar Sung-Min Kim Joseph Kim Boiling and Two-Phase Flow Laboratory School of...Final 01-10-2008 to 30-09-2011 Physics-Based Modeling and Measurement of High-Flux Condensation Heat Transfer NA N00014-08-1-1139 NA NA NA NA Mudawar ...respectively. phase change, condensation, electronics cooling, micro-channel, high-flux U U U UU 107 Mudawar , Issam 765-494-5705 Reset PHYSICS-BASED

Promoting interdomain analogical transfer: When creating a problem helps to solve a problem.

PubMed

Minervino, Ricardo A; Olguín, Valeria; Trench, Máximo

2017-02-01

Research on analogical thinking has devised several ways of promoting an abstract encoding of base analogs, thus rendering them more retrievable during later encounters with similar situations lacking surface similarities. Recent studies have begun to explore ways of facilitating transfer at retrieval time, which could facilitate the retrieval of distant analogs learned within contexts that were not specially directed to emphasize their abstract structure. Such studies demonstrate that comparing a target problem to an analogous problem helps students retrieve base analogs that lack surface similarities. To devise more portable ways of enhancing analogical transfer, Experiment 1 replicated Kurtz and Loewenstein's (Memory & Cognition, 35, 334-341, 2007) target-comparison procedure with an additional condition in which participants compared the target to a nonanalogous problem before attempting to reach its solution. Although comparing two analogous targets outperformed the standard transfer condition in promoting analogical transfer, comparing nonanalogous problems did not yield a transfer advantage. Based on prior studies that showed that the activity of creating analogous problems during their initial encoding elicits a more abstract representation of base analogs, in Experiment 2 we assessed whether constructing a second analogous target problem at retrieval time helps participants retrieve superficially dissimilar base analogs. As predicted, target invention increased the retrieval of distant sources. In both experiments we found an association between the quality of the generated schemas and the probability of retrieving a distant base analog from memory.

Invariant-based inverse engineering for fluctuation transfer between membranes in an optomechanical cavity system

NASA Astrophysics Data System (ADS)

Chen, Ye-Hong; Shi, Zhi-Cheng; Song, Jie; Xia, Yan

2018-02-01

In this paper, by invariant-based inverse engineering, we design classical driving fields to transfer quantum fluctuations between two suspended membranes in an optomechanical cavity system. The transfer can be quickly attained through a nonadiabatic evolution path determined by a so-called dynamical invariant. Such an evolution path allows one to optimize the occupancies of the unstable "intermediate" states; thus, the influence of cavity decays can be suppressed. Numerical simulation demonstrates that a perfect fluctuation transfer between two membranes can be rapidly achieved in one step, and the transfer is robust to both the amplitude noises and cavity decays.

Primary propulsion of electrothermal, ion, and chemical systems for space-based radar orbit transfer

NASA Technical Reports Server (NTRS)

Wang, S.-Y.; Staiger, P. J.

1985-01-01

An orbit transfer mission concept has been studied for a Space-Based Radar (SBR) where 40 kW required for radar operation is assumed available for orbit transfer propulsion. Arcjet, pulsed electrothermal (PET), ion, and storable chemical systems are considered for the primary propulsion. Transferring two SBR per shuttle flight to 1112 km/60 deg using eiectrical propulsion systems offers an increased payload at the expense of increased trip time, up to 2000 kg each, which may be critical for survivability. Trade offs between payload mass, transfer time, launch site, inclination, and height of parking orbits are presented.

Primary propulsion of electrothermal, ion and chemical systems for space-based radar orbit transfer

NASA Technical Reports Server (NTRS)

Wang, S. Y.; Staiger, P. J.

1985-01-01

An orbit transfer mission concept has been studied for a Space-Based Radar (SBR) where 40 kW required for radar operation is assumed available for orbit transfer propulsion. Arcjet, pulsed electrothermal (PET), ion, and storable chemical systems are considered for the primary propulsion. Transferring two SBR per shuttle flight to 1112 km/60 deg using electrical propulsion systems offers an increased payload at the expense of increased trip time, up to 2000 kg each, which may be critical for survivability. Trade offs between payload mass, transfer time, launch site, inclination, and height of parking orbits are presented.

Experimental study of laminar forced convective heat transfer of deionized water based copper (I) oxide nanofluids in a tube with constant wall heat flux

NASA Astrophysics Data System (ADS)

Umer, Asim; Naveed, Shahid; Ramzan, Naveed

2016-10-01

Nanofluids, having 1-100 nm size particles in any base fluid are promising fluid for heat transfer intensification due to their enhanced thermal conductivity as compared with the base fluid. The forced convection of nanofluids is the major practical application in heat transfer equipments. In this study, heat transfer enhancements at constant wall heat flux under laminar flow conditions were investigated. Nanofluids of different volume fractions (1, 2 and 4 %) of copper (I) oxide nanoparticles in deionized water were prepared using two step technique under mechanical mixing and ultrasonication. The results were investigated by increasing the Reynolds number of the nanofluids at constant heat flux. The trends of Nusselt number variation with dimensionless length (X/D) and Reynolds numbers were studied. It was observed that heat transfer coefficient increases with increases particles volume concentration and Reynolds number. The maximum enhancement in heat transfer coefficient of 61 % was observed with 4 % particle volume concentration at Reynolds number (Re ~ 605).

Direct Electron Transfer of Dehydrogenases for Development of 3rd Generation Biosensors and Enzymatic Fuel Cells.

PubMed

Bollella, Paolo; Gorton, Lo; Antiochia, Riccarda

2018-04-24

Dehydrogenase based bioelectrocatalysis has been increasingly exploited in recent years in order to develop new bioelectrochemical devices, such as biosensors and biofuel cells, with improved performances. In some cases, dehydrogeases are able to directly exchange electrons with an appropriately designed electrode surface, without the need for an added redox mediator, allowing bioelectrocatalysis based on a direct electron transfer process. In this review we briefly describe the electron transfer mechanism of dehydrogenase enzymes and some of the characteristics required for bioelectrocatalysis reactions via a direct electron transfer mechanism. Special attention is given to cellobiose dehydrogenase and fructose dehydrogenase, which showed efficient direct electron transfer reactions. An overview of the most recent biosensors and biofuel cells based on the two dehydrogenases will be presented. The various strategies to prepare modified electrodes in order to improve the electron transfer properties of the device will be carefully investigated and all analytical parameters will be presented, discussed and compared.

Femtosecond-level timing fluctuation suppression in atmospheric frequency transfer with passive phase conjunction correction.

PubMed

Sun, Fuyu; Hou, Dong; Zhang, Danian; Tian, Jie; Hu, Jianguo; Huang, Xianhe; Chen, Shijun

2017-09-04

We demonstrate femtosecond-level timing fluctuation suppression in indoor atmospheric comb-based frequency transfer with a passive phase conjunction correction technique. Timing fluctuations and Allan deviations are both measured to characterize the excess frequency instability incurred during the frequency transfer process. By transferring a 2 GHz microwave over a 52-m long free-space link in 5000 s, the total root-mean-square (RMS) timing fluctuation was measured to be about 280 fs with a fractional frequency instability on the order of 3 × 10 -13 at 1 s and 6 × 10 -17 at 1000 s. This atmospheric comb-based frequency transfer with passive phase conjunction correction can be used to build an atomic clock-based free-space frequency transmission link because its instability is less than that of a commercial Cs or H-master clock.

A general stagnation-point convective heating equation for arbitrary gas mixtures

NASA Technical Reports Server (NTRS)

Sutton, K.; Graves, R. A., Jr.

1971-01-01

The stagnation-point convective heat transfer to an axisymmetric blunt body for arbitrary gases in chemical equilibrium was investigated. The gases considered were base gases of nitrogen, oxygen, hydrogen, helium, neon, argon, carbon dioxide, ammonia, and methane and 22 gas mixtures composed of the base gases. Enthalpies ranged from 2.3 to 116.2 MJ/kg, pressures ranged from 0.001 to 100 atmospheres, and the wall temperatures were 300 and 1111 K. A general equation for the stagnation-point convective heat transfer in base gases and gas mixtures was derived and is a function of the mass fraction, the molecular weight, and a transport parameter of the base gases. The relation compares well with present boundary-layer computer results and with other analytical and experimental results. In addition, the analysis verified that the convective heat transfer in gas mixtures can be determined from a summation relation involving the heat transfer coefficients of the base gases. The basic technique developed for the prediction of stagnation-point convective heating to an axisymmetric blunt body could be applied to other heat transfer problems.

Shining light on the antenna chromophore in lanthanide based dyes.

PubMed

Junker, Anne Kathrine R; Hill, Leila R; Thompson, Amber L; Faulkner, Stephen; Sørensen, Thomas Just

2018-04-03

Lanthanide based dyes and assays exploit the antenna effect, where a sensitiser-chromophore is used as a light harvesting antenna and subsequent excited state energy transfer populates the emitting lanthanide centred excited state. A rudimentary understanding of the design criteria for designing efficient dyes and assays based on the antenna effect is in place. By preparing kinetically inert lanthanide complexes based on the DO3A scaffold, we are able to study the excited state energy transfer from a 7-methoxy-coumarin antenna chromophore to europium(iii) and terbium(iii) centred excited states. By contrasting the photophysical properties of complexes of metal centres with and without accessible excited states, we are able to separate the contributions from the heavy atom effect, photoinduced electron transfer quenching, excited state energy transfer and molecular conformations. Furthermore, by studying the photophysical properties of the antenna chromophore, we can directly monitor the solution structure and are able to conclude that excited state energy transfer from the chromophore singlet state to the lanthanide centre does occur.