Inclusion of exact exchange in the noniterative partial-differential-equation method of electron-molecule scattering - Application to e-N2

NASA Technical Reports Server (NTRS)

Weatherford, C. A.; Onda, K.; Temkin, A.

1985-01-01

The noniterative partial-differential-equation (PDE) approach to electron-molecule scattering of Onda and Temkin (1983) is modified to account for the effects of exchange explicitly. The exchange equation is reduced to a set of inhomogeneous equations containing no integral terms and solved noniteratively in a difference form; a method for propagating the solution to large values of r is described; the changes in the polarization potential of the original PDE method required by the inclusion of exact static exchange are indicated; and the results of computations for e-N2 scattering in the fixed-nuclei approximation are presented in tables and graphs and compared with previous calculations and experimental data. Better agreement is obtained using the modified PDE method.

The uniform electron gas at warm dense matter conditions

NASA Astrophysics Data System (ADS)

Dornheim, Tobias; Groth, Simon; Bonitz, Michael

2018-05-01

Motivated by the current high interest in the field of warm dense matter research, in this article we review the uniform electron gas (UEG) at finite temperature and over a broad density range relevant for warm dense matter applications. We provide an exhaustive overview of different simulation techniques, focusing on recent developments in the dielectric formalism (linear response theory) and quantum Monte Carlo (QMC) methods. Our primary focus is on two novel QMC methods that have recently allowed us to achieve breakthroughs in the thermodynamics of the warm dense electron gas: Permutation blocking path integral MC (PB-PIMC) and configuration path integral MC (CPIMC). In fact, a combination of PB-PIMC and CPIMC has allowed for a highly accurate description of the warm dense UEG over a broad density-temperature range. We are able to effectively avoid the notorious fermion sign problem, without invoking uncontrolled approximations such as the fixed node approximation. Furthermore, a new finite-size correction scheme is presented that makes it possible to treat the UEG in the thermodynamic limit without loss of accuracy. In addition, we in detail discuss the construction of a parametrization of the exchange-correlation free energy, on the basis of these data - the central thermodynamic quantity that provides a complete description of the UEG and is of crucial importance as input for the simulation of real warm dense matter applications, e.g., via thermal density functional theory. A second major aspect of this review is the use of our ab initio simulation results to test previous theories, including restricted PIMC, finite-temperature Green functions, the classical mapping by Perrot and Dharma-wardana, and various dielectric methods such as the random phase approximation, or the Singwi-Tosi-Land-Sjölander (both in the static and quantum versions), Vashishta-Singwi and the recent Tanaka scheme for the local field correction. Thus, for the first time, thorough benchmarks of the accuracy of important approximation schemes regarding various quantities such as different energies, in particular the exchange-correlation free energy, and the static structure factor, are possible. In the final part of this paper, we outline a way how to rigorously extend our QMC studies to the inhomogeneous electron gas. We present first ab initio data for the static density response and for the static local field correction.

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

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

Barbosa, Alessandra Souza; Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica; Varella, Márcio T. do N.

2016-08-28

In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in themore » high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7{sup ∘} to 110{sup ∘}. From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene.« less

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

NASA Astrophysics Data System (ADS)

Olsen, Thomas

2017-09-01

The random phase approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are bound to fail. This immediately poses the question of whether the RPA is also able to capture the correct physics of strongly correlated solids such as Mott insulators. Due to strong electron localization, magnetic interactions in such systems are dominated by superexchange, which in the simplest picture can be regarded as the analog of static correlation for molecules. In this paper, we investigate the performance of the RPA for evaluating both superexchange and direct exchange interactions in the magnetic solids NiO, MnO, Na3Cu2SbO6,Sr2CuO3,Sr2CuTeO6 , and a monolayer of CrI3, which were chosen to represent a broad variety of magnetic interactions. It is found that the RPA can accurately correct the large errors introduced by Hartree-Fock, independent of the input orbitals used for the perturbative expansion. However, in most cases, accuracies similar to RPA can be obtained with DFT+U, which is significantly simpler from a computational point of view.

Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains

NASA Astrophysics Data System (ADS)

Grüning, M.; Gritsenko, O. V.; Baerends, E. J.

2002-04-01

An approximate Kohn-Sham (KS) exchange potential vxσCEDA is developed, based on the common energy denominator approximation (CEDA) for the static orbital Green's function, which preserves the essential structure of the density response function. vxσCEDA is an explicit functional of the occupied KS orbitals, which has the Slater vSσ and response vrespσCEDA potentials as its components. The latter exhibits the characteristic step structure with "diagonal" contributions from the orbital densities |ψiσ|2, as well as "off-diagonal" ones from the occupied-occupied orbital products ψiσψj(≠1)σ*. Comparison of the results of atomic and molecular ground-state CEDA calculations with those of the Krieger-Li-Iafrate (KLI), exact exchange (EXX), and Hartree-Fock (HF) methods show, that both KLI and CEDA potentials can be considered as very good analytical "closure approximations" to the exact KS exchange potential. The total CEDA and KLI energies nearly coincide with the EXX ones and the corresponding orbital energies ɛiσ are rather close to each other for the light atoms and small molecules considered. The CEDA, KLI, EXX-ɛiσ values provide the qualitatively correct order of ionizations and they give an estimate of VIPs comparable to that of the HF Koopmans' theorem. However, the additional off-diagonal orbital structure of vxσCEDA appears to be essential for the calculated response properties of molecular chains. KLI already considerably improves the calculated (hyper)polarizabilities of the prototype hydrogen chains Hn over local density approximation (LDA) and standard generalized gradient approximations (GGAs), while the CEDA results are definitely an improvement over the KLI ones. The reasons of this success are the specific orbital structures of the CEDA and KLI response potentials, which produce in an external field an ultranonlocal field-counteracting exchange potential.

Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

PubMed

Kohut, Sviataslau V; Staroverov, Viktor N

2013-10-28

The exchange-correlation potential of Kohn-Sham density-functional theory, vXC(r), can be thought of as an electrostatic potential produced by the static charge distribution qXC(r) = -(1∕4π)∇(2)vXC(r). The total exchange-correlation charge, QXC = ∫qXC(r) dr, determines the rate of the asymptotic decay of vXC(r). If QXC ≠ 0, the potential falls off as QXC∕r; if QXC = 0, the decay is faster than coulombic. According to this rule, exchange-correlation potentials derived from standard generalized gradient approximations (GGAs) should have QXC = 0, but accurate numerical calculations give QXC ≠ 0. We resolve this paradox by showing that the charge density qXC(r) associated with every GGA consists of two types of contributions: a continuous distribution and point charges arising from the singularities of vXC(r) at each nucleus. Numerical integration of qXC(r) accounts for the continuous charge but misses the point charges. When the point-charge contributions are included, one obtains the correct QXC value. These findings provide an important caveat for attempts to devise asymptotically correct Kohn-Sham potentials by modeling the distribution qXC(r).

Approximating the Helium Wavefunction in Positronium-Helium Scattering

NASA Technical Reports Server (NTRS)

DiRienzi, Joseph; Drachman, Richard J.

2003-01-01

In the Kohn variational treatment of the positronium- hydrogen scattering problem the scattering wave function is approximated by an expansion in some appropriate basis set, but the target and projectile wave functions are known exactly. In the positronium-helium case, however, a difficulty immediately arises in that the wave function of the helium target atom is not known exactly, and there are several ways to deal with the associated eigenvalue in formulating the variational scattering equations to be solved. In this work we will use the Kohn variational principle in the static exchange approximation to d e t e e the zero-energy scattering length for the Ps-He system, using a suite of approximate target functions. The results we obtain will be compared with each other and with corresponding values found by other approximation techniques.

Resonant Interaction, Approximate Symmetry, and Electromagnetic Interaction (EMI) in Low Energy Nuclear Reactions (LENR)

NASA Astrophysics Data System (ADS)

Chubb, Scott

2007-03-01

Only recently (talk by P.A. Mosier-Boss et al, in this session) has it become possible to trigger high energy particle emission and Excess Heat, on demand, in LENR involving PdD. Also, most nuclear physicists are bothered by the fact that the dominant reaction appears to be related to the least common deuteron(d) fusion reaction,d+d ->α+γ. A clear consensus about the underlying effect has also been illusive. One reason for this involves confusion about the approximate (SU2) symmetry: The fact that all d-d fusion reactions conserve isospin has been widely assumed to mean the dynamics is driven by the strong force interaction (SFI), NOT EMI. Thus, most nuclear physicists assume: 1. EMI is static; 2. Dominant reactions have smallest changes in incident kinetic energy (T); and (because of 2), d+d ->α+γ is suppressed. But this assumes a stronger form of SU2 symmetry than is present; d+d ->α+γ reactions are suppressed not because of large changes in T but because the interaction potential involves EMI, is dynamic (not static), the SFI is static, and because the two incident deuterons must have approximate Bose Exchange symmetry and vanishing spin. A generalization of this idea involves a resonant form of reaction, similar to the de-excitation of an atom. These and related (broken gauge) symmetry EMI effects on LENR are discussed.

Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

NASA Astrophysics Data System (ADS)

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

2017-11-01

The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II

NASA Technical Reports Server (NTRS)

Shertzer, J.; Temkin, A.

2003-01-01

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE) can be reduced to a 2d partial differential equation (pde), and was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation. The resultant equation can be reduced to a pair of coupled pde's, to which the finite element method can still be applied. The resultant scattering amplitudes, both singlet and triplet, as a function of angle can be calculated for various energies. The results are in excellent agreement with converged partial wave results.

Low-energy-electron scattering by CH3CN

NASA Astrophysics Data System (ADS)

Maioli, Leticia S.; Bettega, Márcio H. F.

2017-12-01

We report integral and differential cross sections for the elastic scattering of low-energy electrons by methyl cyanide (CH3CN), also known as acetonitrile. The cross sections were computed using the Schwinger multichannel method implemented with pseudopotentials. The fixed-nuclei scattering calculations were performed in the static-exchange and static-exchange plus polarization approximations for energies up to 15 eV. In our calculations with polarization effects, we found a π* shape resonance at around 2.22 eV and a broad structure associated to a σ* shape resonance at around 7 eV. The low-lying resonance was assigned to the electron capture by the two-fold degenerate π* orbital of the E symmetry of C3v group; the second was assigned to a σ* shape resonance in the A1 symmetry. We compared our cross sections with theoretical results and experimental data available in the literature, and in general we found good agreement for the positions of the two resonances. Contribution to the Topical Issue: "Low Energy Positron and Electron Interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

NASA Astrophysics Data System (ADS)

Gould, Tim; Kronik, Leeor; Pittalis, Stefano

2018-05-01

By studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I

2009-04-14

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often overestimate the strength of static correlation through their semilocal exchange contributions. (11) Only under rare conditions can excited states arise directly from a ground-state theory.

Spin-state transfer in laterally coupled quantum-dot chains with disorders

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

Yang Song; Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026; Bayat, Abolfazl

2010-08-15

Quantum dot arrays are a promising medium for transferring quantum information between two distant points without resorting to mobile qubits. Here we study the two most common disorders, namely hyperfine interaction and exchange coupling fluctuations, in quantum dot arrays and their effects on quantum communication through these chains. Our results show that the hyperfine interaction is more destructive than the exchange coupling fluctuations. The average optimal time for communication is not affected by any disorder in the system and our simulations show that antiferromagnetic chains are much more resistive than the ferromagnetic ones against both kind of disorders. Even whenmore » time modulation of a coupling and optimal control is employed to improve the transmission, the antiferromagnetic chain performs much better. We have assumed the quasistatic approximation for hyperfine interaction and time-dependent fluctuations in the exchange couplings. Particularly for studying exchange coupling fluctuations we have considered the static disorder, white noise, and 1/f noise.« less

Density-functional theory based on the electron distribution on the energy coordinate

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Electron collisions with F2CO molecules

NASA Astrophysics Data System (ADS)

Freitas, Thiago Corrêa; Barbosa, Alessandra Souza; Bettega, Márcio Henrique Franco

2017-07-01

In this paper we present elastic differential, integral, and momentum-transfer cross sections for electron collisions with carbonyl fluoride (F2CO ) molecules for the incident electron's energy from 0.5 eV to 20 eV. The Schwinger multichannel method with pseudopotentials was employed to obtain the cross sections in the static-exchange and static-exchange plus polarization approximations. The present results were compared with the available data in the literature, in particular, with the results of Kaur, Mason, and Antony [Phys. Rev. A 92, 052702 (2015), 10.1103/PhysRevA.92.052702] for the differential, total, and momentum-transfer cross sections. We have found a π* shape resonance centered at 2.6 eV in the B1 symmetry and other resonance, in the B2 symmetry, located at around 9.7 eV. A systematic study of the inclusion of polarization effects was performed in order to have a well balanced description of this negative-ion transient state. The effects of the long-range electric dipole potential were included by the Born closure scheme. Electronic structure calculations were also performed to help in the interpretation of the scattering results, and associate the transient states to the unoccupied orbitals.

Aeorodynamic characteristics of an air-exchanger system for the 40- by 80-foot wind tunnel at Ames Research Center

NASA Technical Reports Server (NTRS)

Rossow, V. J.; Schmidt, G. I.; Meyn, L. A.; Ortner, K. R.; Holmes, R. E.

1986-01-01

A 1/50-scale model of the 40- by 80-Foot Wind Tunnel at Ames Research Center was used to study various air-exchange configurations. System components were tested throughout a range of parameters, and approximate analytical relationships were derived to explain the observed characteristics. It is found that the efficiency of the air exchanger could be increased (1) by adding a shaped wall to smoothly turn the incoming air downstream, (2) by changing to a contoured door at the inlet to control the flow rate, and (3) by increasing the size of the exhaust opening. The static pressures inside the circuit then remain within the design limits at the higher tunnel speeds if the air-exchange rate is about 5% or more. Since the model is much smaller than the full-scale facility, it is not possible to completely duplicate the tunnel, and it will be necessary to measure such characteristics as flow rate and tunnel pressures during implementation of the remodeled facility. The aerodynamic loads estimated for the inlet door and for nearby walls are also presented.

On the use of the exact exchange optimized effective potential method for static response properties

NASA Astrophysics Data System (ADS)

Krykunov, Mykhaylo; Ziegler, Tom

In the present work, we question the notion that the modified Kohn-Sham orbital energies and smaller HOMO-LUMO gaps, produced from the exact exchange optimized effective potential (EXX-OEP) method, might significantly improve the paramagnetic contribution to the NMR chemical shifts compared with the regular Hartree-Fock (HF) scheme. First of all, it is shown analytically that if there is such a local potential that produces the HF energy, and the Kohn-Sham orbitals are obtained as a result of separate rotations of the occupied and virtual HF orbitals, any static magnetic property obtained from the coupled perturbed HF method will be identical to that obtained from the EXX-OEP approach. In fact the EXX-OEP method is equivalent to the improved virtual orbitals (IVO) scheme in which the energies of the virtual orbitals are modified by an effective potential. It is shown that the IVO procedure leaves static response properties unchanged. To test our analysis numerically we have employed several variants of the EXX-OEP method, based on the expansion of the local exchange potential into a linear combination of fit functions. The different EXX-OEP schemes have been used to calculate the NMR chemical shifts for a set of small molecules containing C, H, N, O, and F atoms. Comparison of the deviation between experimental and calculated chemical shifts from the HF, the EXX-OEP, and the common energy denominator approximation (CEDA) approximation to the EXX-OEP methods has shown that for carbon, hydrogen, and fluorine the EXX-OEP methods do not yield any improvement over the HF method. For nitrogen and oxygen we have found that the EXX-OEP performs better than the HF method. However, in the limit of infinite fit basis set and, as a consequence of it, a perfect fit of the HF potential the EXX-OEP and the HF methods would afford the same chemical shifts according to our theoretical analysis. Unfortunately, without a perfect fit the chemical shifts from the EXX-OEP method strongly depend on the fit convergence. In our opinion, the EXX-OEP method should not be used for response properties as it is numerically unstable. Thus, any apparent improvement of the EXX-OEP method over the HF scheme for a finite fit basis set must be considered spurious.

Halogenation effects on electron collisions with CF3Cl, CF2Cl2, and CFCl3

NASA Astrophysics Data System (ADS)

Freitas, T. C.; Lopes, A. R.; Azeredo, A. D.; Bettega, M. H. F.

2016-04-01

We report differential and integral elastic cross sections for low-energy electron collisions with CF3Cl, CF2Cl2, and CFCl3 molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)] and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ∗ resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.

Findings in Ps-H scattering

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

Ray, Hasi

2006-06-15

The best three-channel projectile-inelastic close-coupling approximation (CCA) is used to study the resonances in positronium (Ps) and hydrogen (H) scattering at the energy region below the inelastic threshold. The s-wave elastic phase shifts and s-wave elastic cross sections are studied using the static-exchange, two- and three-channel projectile-inelastic CCA for both the singlet (+) and triplet (-) channels. The singlet resonances detected using different CCA schemes confirm previous predictions [Drachman and Houston, Phys. Rev. A 12, 885 (1975); Page, J. Phys. B. 9, 1111 (1976)]. We report a resonance in the triplet channel too using the present three-channel CCA scheme.

Synthesis of polymer ion-exchange hydrogels under γ - irradiation 60Co

NASA Astrophysics Data System (ADS)

Le, V. M.; Zhevnyak, V. D.; Pak, V. Kh; Ananev, V. A.; Borodin, U. V.

2015-04-01

We have reported earlier about the modification of ion-exchange hydrogel under the influence of gamma radiation. The optimal absorbed dose of irradiation had been choosen for radiation modification of polymer hydrogels by ionits to produce products with a high content of the gel - fractions and sufficient mechanical properties. The dependence of the static exchange capacity of hydrogels on the type of ionit and its fractional composition had been studied. The dependence of the static exchange capacity of the quantitative composition of the ionit in the volume of the hydrogel had been investigated. The ion-exchange medical eye lenses had been made under selected conditions of synthesis. Their sorption properties had been studied.

Construction and application of a new dual-hybrid random phase approximation.

PubMed

Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Kállay, Mihály

2015-10-13

The direct random phase approximation (dRPA) combined with Kohn-Sham reference orbitals is among the most promising tools in computational chemistry and applicable in many areas of chemistry and physics. The reason for this is that it scales as N(4) with the system size, which is a considerable advantage over the accurate ab initio wave function methods like standard coupled-cluster. dRPA also yields a considerably more accurate description of thermodynamic and electronic properties than standard density-functional theory methods. It is also able to describe strong static electron correlation effects even in large systems with a small or vanishing band gap missed by common single-reference methods. However, dRPA has several flaws due to its self-correlation error. In order to obtain accurate and precise reaction energies, barriers and noncovalent intra- and intermolecular interactions, we construct a new dual-hybrid dRPA (hybridization of exact and semilocal exchange in both the energy and the orbitals) and test the performance of this new functional on isogyric, isodesmic, hypohomodesmotic, homodesmotic, and hyperhomodesmotic reaction classes. We also use a test set of 14 Diels-Alder reactions, six atomization energies (AE6), 38 hydrocarbon atomization energies, and 100 reaction barrier heights (DBH24, HT-BH38, and NHT-BH38). For noncovalent complexes, we use the NCCE31 and S22 test sets. To test the intramolecular interactions, we use a set of alkane, cysteine, phenylalanine-glycine-glycine tripeptide, and monosaccharide conformers. We also discuss the delocalization and static correlation errors. We show that a universally accurate description of chemical properties can be provided by a large, 75% exact exchange mixing both in the calculation of the reference orbitals and the final energy.

The electron-furfural scattering dynamics for 63 energetically open electronic states

NASA Astrophysics Data System (ADS)

da Costa, Romarly F.; do N. Varella, Márcio T.; Bettega, Márcio H. F.; Neves, Rafael F. C.; Lopes, Maria Cristina A.; Blanco, Francisco; García, Gustavo; Jones, Darryl B.; Brunger, Michael J.; Lima, Marco A. P.

2016-03-01

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at either the static-exchange (Nopen ch-SE) or the static-exchange-plus-polarisation (Nopen ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.

The electron-furfural scattering dynamics for 63 energetically open electronic states

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

Costa, Romarly F. da; Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580; Varella, Márcio T. do N

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C{sub 5}H{sub 4}O{sub 2}). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N{sub open}) at either the static-exchange (N{sub open} ch-SE) or the static-exchange-plus-polarisation (N{sub open} ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channelmore » coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.« less

Studies of electron-molecule collisions - Applications to e-H2O

NASA Technical Reports Server (NTRS)

Brescansin, L. M.; Lima, M. A. P.; Gibson, T. L.; Mckoy, V.; Huo, W. M.

1986-01-01

Elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O are reported for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120 deg. The implication of this feature for the determination of momentum transfer cross sections is described.

Macroscopic and microscopic components of exchange-correlation interactions

NASA Astrophysics Data System (ADS)

Sottile, F.; Karlsson, K.; Reining, L.; Aryasetiawan, F.

2003-11-01

We consider two commonly used approaches for the ab initio calculation of optical-absorption spectra, namely, many-body perturbation theory based on Green’s functions and time-dependent density-functional theory (TDDFT). The former leads to the two-particle Bethe-Salpeter equation that contains a screened electron-hole interaction. We approximate this interaction in various ways, and discuss in particular the results obtained for a local contact potential. This, in fact, allows us to straightforwardly make the link to the TDDFT approach, and to discuss the exchange-correlation kernel fxc that corresponds to the contact exciton. Our main results, illustrated in the examples of bulk silicon, GaAs, argon, and LiF, are the following. (i) The simple contact exciton model, used on top of an ab initio calculated band structure, yields reasonable absorption spectra. (ii) Qualitatively extremely different fxc can be derived approximatively from the same Bethe-Salpeter equation. These kernels can however yield very similar spectra. (iii) A static fxc, both with or without a long-range component, can create transitions in the quasiparticle gap. To the best of our knowledge, this is the first time that TDDFT has been shown to be able to reproduce bound excitons.

Halogenation effects on electron collisions with CF{sub 3}Cl, CF{sub 2}Cl{sub 2}, and CFCl{sub 3}

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

Freitas, T. C., E-mail: tcf03@fisica.ufpr.br; Lopes, A. R.; Bettega, M. H. F.

2016-04-28

We report differential and integral elastic cross sections for low-energy electron collisions with CF{sub 3}Cl, CF{sub 2}Cl{sub 2}, and CFCl{sub 3} molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)]more » and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ{sup ∗} resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.« less

The Kubo-Greenwood formula as a result of the random phase approximation for the electrons of the metal

NASA Astrophysics Data System (ADS)

Ivliev, S. V.

2017-12-01

For calculation of short laser pulse absorption in metal the imaginary part of permittivity, which is simply related to the conductivity, is required. Currently to find the static and dynamic conductivity the Kubo-Greenwood formula is most commonly used. It describes the electromagnetic energy absorption in the one-electron approach. In the present study, this formula is derived directly from the expression for the permittivity expression in the random phase approximation, which in fact is equivalent to the method of the mean field. The detailed analysis of the role of electron-electron interaction in the calculation of the matrix elements of the velocity operator is given. It is shown that in the one-electron random phase approximation the single-particle conductive electron wave functions in the field of fixed ions should be used. The possibility of considering the exchange and correlation effects by means of an amendment to a local function field is discussed.

Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.

PubMed

Wu, Zhongqing; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya

2011-05-28

Thermodynamic properties of β-HMX crystal are investigated using the quasi-harmonic approximation and density functional theory within the local density approximation (LDA), generalized gradient approximation (GGA), and GGA + empirical van der Waals (vdW) correction. It is found that GGA well describes the thermal expansion coefficient and heat capacity but fails to produce correct bulk modulus and equilibrium volume. The vdW correction improves the bulk modulus and volume, but worsens the thermal expansion coefficient and heat capacity. In contrast, LDA describes all thermodynamic properties with reasonable accuracy, and overall is a good exchange-correlation functional for β-HMX molecular crystal. The results also demonstrate significant contributions of phonons to the equation of state. The static calculation of equilibrium volume for β-HMX differs from the room-temperature value incorporating lattice vibrations by over 5%. Therefore, for molecular crystals, it is essential to include phonon contributions when calculated equation of state is compared with experimental data at ambient condition. © 2011 American Institute of Physics

Elastic electron scattering from formamide

NASA Astrophysics Data System (ADS)

Buk, M. V.; Bardela, F. P.; da Silva, L. A.; Iga, I.; Homem, M. G. P.

2018-05-01

Differential cross sections for elastic electron scattering by formamide (NH2CHO) were measured in the 30–800 eV and 10°–120° ranges. The angular distribution of scattered electrons was obtained using a crossed electron beam-molecular beam geometry. The relative flow technique was applied to normalize our data. Integral and momentum-transfer cross sections were derived from the measured differential cross sections. Theoretical results in the framework of the independent-atom model at the static-exchange-polarization plus absorption level of approximation are also given. The present measured and calculated results are compared with those available in the literature showing a generally good agreement.

Dynamical Correlation In Some Liquid Alkaline Earth Metals Near Melting

NASA Astrophysics Data System (ADS)

Thakore, B. Y.; Suthar, P. H.; Khambholja, S. G.; Gajjar, P. N.; Jani, A. R.

2010-12-01

The study of dynamical variables: velocity autocorrelation function (VACF) and power spectrum of liquid alkaline earth metals (Ca, Sr, and Ba) have been presented based on the static harmonic well approximation. The effective interatomic potential for liquid metals is computed using our well recognized model potential with the exchange correlation functions due to Hartree, Taylor, Ichimaru and Utsumi, Farid et al. and Sarkar et al. It is observed that the VACF computed using Sarkar et al. gives the good agreement with available molecular dynamics simulation (MD) results [Phys Rev. B 62, 14818 (2000)]. The shoulder of the power spectrum depends upon the type of local field correlation function used.

Use of a pitot-static probe for determining wing section drag in flight at Mach numbers from 0.5 to approximately 1.0

NASA Technical Reports Server (NTRS)

Montoya, L. C.; Economu, M. A.; Cissell, R. E.

1974-01-01

The use of a pitot-static probe to determine wing section drag at speeds from Mach 0.5 to approximately 1.0 was evaluated in flight. The probe unit is described and operational problems are discussed. Typical wake profiles and wing section drag coefficients are presented. The data indicate that the pitot-static probe gave reliable results up to speeds of approximately 1.0.

Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation.

PubMed

Villaume, Sebastien; Ekström, Ulf; Ottosson, Henrik; Norman, Patrick

2010-06-07

The relativistic four-component static exchange approach for calculation of near-edge X-ray absorption spectra has been reviewed. Application of the method is made to the Au(111) interface and the adsorption of methanethiol by a study of the near sulfur L-edge spectrum. The binding energies of the sulfur 2p(1/2) and 2p(3/2) sublevels in methanethiol are determined to be split by 1.2 eV due to spin-orbit coupling, and the binding energy of the 2p(3/2) shell is lowered from 169.2 eV for the isolated system to 167.4 and 166.7-166.8 eV for methanethiol in mono- and di-coordinated adsorption sites, respectively (with reference to vacuum). In the near L-edge X-ray absorption fine structure spectrum only the sigma*(S-C) peak at 166 eV remains intact by surface adsorption, whereas transitions of predominantly Rydberg character are largely quenched in the surface spectra. The sigma*(S-H) peak of methanethiol is replaced by low-lying, isolated, sigma*(S-Au) peak(s), where the number of peaks in the latter category and their splittings are characteristic of the local bonding situation of the sulfur.

Temperature dependence of exchange bias in (NiFe/IrMn)n multilayer films studied through static and dynamic techniques

NASA Astrophysics Data System (ADS)

Adams, Daniel J.; Khanal, Shankar; Khan, Mohammad Asif; Maksymov, Artur; Spinu, Leonard

2018-05-01

The in-plane temperature dependence of exchange bias was studied through both dc magnetometry and ferromagnetic resonance spectroscopy in a series of [NiFe/IrMn]n multilayer films, where n is the number of layer repetitions. Major hysteresis loops were recorded in the temperature range of 300 K to 2 K to reveal the effect of temperature on the exchange bias in the static regime while temperature-dependent continuous-wave ferromagnetic resonance for frequencies from 3 to 16 GHz was used to determine the exchange bias dynamically. Strong divergence between the values of exchange bias determined using the two different types of measurements as well as a peak in temperature dependence of the resonance linewidth were observed. These results are explained in terms of the slow-relaxer mechanism.

Apparatus for silicon nitride precursor solids recovery

DOEpatents

Crosbie, Gary M.; Predmesky, Ronald L.; Nicholson, John M.

1995-04-04

Method and apparatus are provided for collecting reaction product solids entrained in a gaseous outflow from a reaction situs, wherein the gaseous outflow includes a condensable vapor. A condensate is formed of the condensable vapor on static mixer surfaces within a static mixer heat exchanger. The entrained reaction product solids are captured in the condensate which can be collected for further processing, such as return to the reaction situs. In production of silicon imide, optionally integrated into a production process for making silicon nitride caramic, wherein reactant feed gas comprising silicon halide and substantially inert carrier gas is reacted with liquid ammonia in a reaction vessel, silicon imide reaction product solids entrained in a gaseous outflow comprising residual carrier gas and vaporized ammonia can be captured by forming a condensate of the ammonia vapor on static mixer surfaces of a static mixer heat exchanger.

Method for silicon nitride precursor solids recovery

DOEpatents

Crosbie, Gary M.; Predmesky, Ronald L.; Nicholson, John M.

1992-12-15

Method and apparatus are provided for collecting reaction product solids entrained in a gaseous outflow from a reaction situs, wherein the gaseous outflow includes a condensable vapor. A condensate is formed of the condensable vapor on static mixer surfaces within a static mixer heat exchanger. The entrained reaction product solids are captured in the condensate which can be collected for further processing, such as return to the reaction situs. In production of silicon imide, optionally integrated into a production process for making silicon nitride caramic, wherein reactant feed gas comprising silicon halide and substantially inert carrier gas is reacted with liquid ammonia in a reaction vessel, silicon imide reaction product solids entrained in a gaseous outflow comprising residual carrier gas and vaporized ammonia can be captured by forming a condensate of the ammonia vapor on static mixer surfaces of a static mixer heat exchanger.

Cross sections for electron scattering by carbon disulfide in the low- and intermediate-energy range

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

Brescansin, L. M.; Iga, I.; Lee, M.-T.

2010-01-15

In this work, we report a theoretical study on e{sup -}-CS{sub 2} collisions in the low- and intermediate-energy ranges. Elastic differential, integral, and momentum-transfer cross sections, as well as grand total (elastic + inelastic) and absorption cross sections, are reported in the 1-1000 eV range. A recently proposed complex optical potential composed of static, exchange, and correlation-polarization plus absorption contributions is used to describe the electron-molecule interaction. The Schwinger variational iterative method combined with the distorted-wave approximation is applied to calculate the scattering amplitudes. The comparison between our calculated results and the existing experimental and/or theoretical results is encouraging.

Low-energy electron scattering from water molecules: A study of angular distributions

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

Gianturco, F.A.; Scialla, S.

1987-12-01

We report quantal calculations of elastic differential and momentum transfercross sections for the scattering of electrons by H/sub 2/O at low and intermediatecollision energies, i.e., from 2 to 20 eV. The fixed-nuclei approximation (FNA) was employed and a single-center expanded (SCE) wave function was used to represent the molecular target. The well-known divergence in the forward direction was corrected via Born closure formulas (see the text) and a parameter-free model, previously tested for methane targets, was used to describe exchange and polarization effects. The present results can be used to adequately describe angular distributions even at very small angles andmore » can be extended beyond the largest angles that have been experimentally measured. The behavior of momentum-transfer cross sections as a function of energy, and the comparison of our results with other static-exchange (SE) calculations, which use an entirely different approach, are presented and discussed.« less

A Reduced Dimension Static, Linearized Kalman Filter and Smoother

NASA Technical Reports Server (NTRS)

Fukumori, I.

1995-01-01

An approximate Kalman filter and smoother, based on approximations of the state estimation error covariance matrix, is described. Approximations include a reduction of the effective state dimension, use of a static asymptotic error limit, and a time-invariant linearization of the dynamic model for error integration. The approximations lead to dramatic computational savings in applying estimation theory to large complex systems. Examples of use come from TOPEX/POSEIDON.

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.

A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

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

Chatterjee, Koushik; Jawulski, Konrad; Pastorczak, Ewa

A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples ofmore » systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.« less

REVIEW ARTICLE: On correlation effects in electron spectroscopies and the GW approximation

NASA Astrophysics Data System (ADS)

Hedin, Lars

1999-10-01

The GW approximation (GWA) extends the well-known Hartree-Fock approximation (HFA) for the self-energy (exchange potential), by replacing the bare Coulomb potential v by the dynamically screened potential W, e.g. Vex = iGv is replaced by icons/Journals/Common/Sigma" ALT="Sigma" ALIGN="TOP"/>GW = iGW. Here G is the one-electron Green's function. The GWA like the HFA is self-consistent, which allows for solutions beyond perturbation theory, like say spin-density waves. In a first approximation, iGW is a sum of a statically screened exchange potential plus a Coulomb hole (equal to the electrostatic energy associated with the charge pushed away around a given electron). The Coulomb hole part is larger in magnitude, but the two parts give comparable contributions to the dispersion of the quasi-particle energy. The GWA can be said to describe an electronic polaron (an electron surrounded by an electronic polarization cloud), which has great similarities to the ordinary polaron (an electron surrounded by a cloud of phonons). The dynamical screening adds new crucial features beyond the HFA. With the GWA not only bandstructures but also spectral functions can be calculated, as well as charge densities, momentum distributions, and total energies. We will discuss the ideas behind the GWA, and generalizations which are necessary to improve on the rather poor GWA satellite structures in the spectral functions. We will further extend the GWA approach to fully describe spectroscopies like photoemission, x-ray absorption, and electron scattering. Finally we will comment on the relation between the GWA and theories for strongly correlated electronic systems. In collecting the material for this review, a number of new results and perspectives became apparent, which have not been published elsewhere.

Dipole and nondipole photoionization of molecular hydrogen

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

Zimmermann, B.; McKoy, V.; Southworth, S. H.

2015-05-01

We describe a theoretical approach to molecular photoionization that includes first-order corrections to the dipole approximation. The theoretical formalism is presented and applied to photoionization of H-2 over the 20-to 180-eV photon energy range. The angle-integrated cross section sigma, the electric dipole anisotropy parameter beta(e), the molecular alignment anisotropy parameter beta(m), and the first-order nondipole asymmetry parameters gamma and delta were calculated within the single-channel, static-exchange approximation. The calculated parameters are compared with previous measurements of sigma and beta(m) and the present measurements of beta(e) and gamma + 3 delta. The dipole and nondipole angular distribution parameters were determined simultaneouslymore » using an efficient, multiangle measurement technique. Good overall agreement is observed between the magnitudes and spectral variations of the calculated and measured parameters. The nondipole asymmetries of He 1s and Ne 2p photoelectrons were also measured in the course of this work.« less

Weber's gravitational force as static weak field approximation

NASA Astrophysics Data System (ADS)

Tiandho, Yuant

2016-02-01

Weber's gravitational force (WGF) is one of gravitational model that can accommodate a non-static system because it depends not only on the distance but also on the velocity and the acceleration. Unlike Newton's law of gravitation, WGF can predict the anomalous of Mercury and gravitational bending of light near massive object very well. Then, some researchers use WGF as an alternative model of gravitation and propose a new mechanics theory namely the relational mechanics theory. However, currently we have known that the theory of general relativity which proposed by Einstein can explain gravity with very accurate. Through the static weak field approximation for the non-relativistic object, we also have known that the theory of general relativity will reduce to Newton's law of gravity. In this work, we expand the static weak field approximation that compatible with relativistic object and we obtain a force equation which correspond to WGF. Therefore, WGF is more precise than Newton's gravitational law. The static-weak gravitational field that we used is a solution of the Einstein's equation in the vacuum that satisfy the linear field approximation. The expression of WGF with ξ = 1 and satisfy the requirement of energy conservation are obtained after resolving the geodesic equation. By this result, we can conclude that WGF can be derived from the general relativity.

Quark structure of static correlators in high temperature QCD

NASA Astrophysics Data System (ADS)

Bernard, Claude; DeGrand, Thomas A.; DeTar, Carleton; Gottlieb, Steven; Krasnitz, A.; Ogilvie, Michael C.; Sugar, R. L.; Toussaint, D.

1992-07-01

We present results of numerical simulations of quantum chromodynamics at finite temperature with two flavors of Kogut-Susskind quarks on the Intel iPSC/860 parallel processor. We investigate the properties of the objects whose exchange gives static screening lengths by reconstructing their correlated quark-antiquark structure.

36 CFR 254.11 - Exchanges at approximately equal value.

Code of Federal Regulations, 2010 CFR

2010-07-01

... equal value. 254.11 Section 254.11 Parks, Forests, and Public Property FOREST SERVICE, DEPARTMENT OF AGRICULTURE LANDOWNERSHIP ADJUSTMENTS Land Exchanges § 254.11 Exchanges at approximately equal value. (a) The authorized officer may exchange lands which are of approximately equal value upon a determination that: (1...

Approximation method for determining the static stability of a monoplane glider

NASA Technical Reports Server (NTRS)

Lippisch, A

1927-01-01

The calculations in this paper afford an approximate solution of the static stability. A derivation of the formulas for moment coefficient of a wing, moment coefficient of elevator, and the total moment of the combined wing and elevator and the moment coefficient with reference to the center of gravity are provided.

Using Static Percentiles of AE9/AP9 to Approximate Dynamic Monte Carlo Runs for Radiation Analysis of Spiral Transfer Orbits

NASA Astrophysics Data System (ADS)

Kwan, Betty P.; O'Brien, T. Paul

2015-06-01

The Aerospace Corporation performed a study to determine whether static percentiles of AE9/AP9 can be used to approximate dynamic Monte Carlo runs for radiation analysis of spiral transfer orbits. Solar panel degradation is a major concern for solar-electric propulsion because solar-electric propulsion depends on the power output of the solar panel. Different spiral trajectories have different radiation environments that could lead to solar panel degradation. Because the spiral transfer orbits only last weeks to months, an average environment does not adequately address the possible transient enhancements of the radiation environment that must be accounted for in optimizing the transfer orbit trajectory. Therefore, to optimize the trajectory, an ensemble of Monte Carlo simulations of AE9/AP9 would normally be run for every spiral trajectory to determine the 95th percentile radiation environment. To avoid performing lengthy Monte Carlo dynamic simulations for every candidate spiral trajectory in the optimization, we found a static percentile that would be an accurate representation of the full Monte Carlo simulation for a representative set of spiral trajectories. For 3 LEO to GEO and 1 LEO to MEO trajectories, a static 90th percentile AP9 is a good approximation of the 95th percentile fluence with dynamics for 4-10 MeV protons, and a static 80th percentile AE9 is a good approximation of the 95th percentile fluence with dynamics for 0.5-2 MeV electrons. While the specific percentiles chosen cannot necessarily be used in general for other orbit trade studies, the concept of determining a static percentile as a quick approximation to a full Monte Carlo ensemble of simulations can likely be applied to other orbit trade studies. We expect the static percentile to depend on the region of space traversed, the mission duration, and the radiation effect considered.

Concomitant Zn-Cd and Pb retention in a carbonated fluvio-glacial deposit under both static and dynamic conditions.

PubMed

Lassabatere, Laurent; Spadini, Lorenzo; Delolme, Cécile; Février, Laureline; Galvez Cloutier, Rosa; Winiarski, Thierry

2007-11-01

The chemical and physical processes involved in the retention of 10(-2)M Zn, Pb and Cd in a calcareous medium were studied under saturated dynamic (column) and static (batch) conditions. Retention in columns decreased in order: Pb>Cd approximately Zn. In the batch experiments, the same order was observed for a contact time of less than 40h and over, Pb>Cd>Zn. Stronger Pb retention is in accordance with the lower solubility of Pb carbonates. However, the equality of retained Zn and Cd does not fit the solubility constants of carbonated solids. SEM analysis revealed that heavy metals and calcareous particles are associated. Pb precipitated as individualized Zn-Cd-Ca- free carbonated crystallites. All the heavy metals were also found to be associated with calcareous particles, without any change in their porosity, pointing to a surface/lattice diffusion-controlled substitution process. Zn and Cd were always found in concomitancy, though Pb fixed separately at the particle circumferences. The Phreeqc 2.12 interactive code was used to model experimental data on the following basis: flow fractionation in the columns, precipitation of Pb as cerrusite linked to kinetically controlled calcite dissolution, and heavy metal sorption onto proton exchanging sites (presumably surface complexation onto a calcite surface). This model simulates exchanges of metals with surface protons, pH buffering and the prevention of early Zn and Cd precipitation. Both modeling and SEM analysis show a probable significant decrease of calcite dissolution along with its contamination with metals.

Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics

NASA Astrophysics Data System (ADS)

Kurzweil, Yair; Head-Gordon, Martin

2009-07-01

We develop a method that can constrain any local exchange-correlation potential to preserve basic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals a constraint-preserving potential which is closest to the given exchange-correlation potential. The method is applicable to both the time-dependent (TD) and independent cases. The exact conditions that are enforced for the time-independent case are Galilean covariance, zero net force and torque, and Levy-Perdew virial theorem. For the time-dependent case we enforce translational covariance, zero net force, Levy-Perdew virial theorem, and energy balance. We test our method on the exchange (only) Krieger-Li-Iafrate (xKLI) approximate-optimized effective potential for both cases. For the time-independent case, we calculated the ground state properties of some hydrogen chains and small sodium clusters for some constrained xKLI potentials and Hartree-Fock (HF) exchange. The results (total energy, Kohn-Sham eigenvalues, polarizability, and hyperpolarizability) indicate that enforcing the exact conditions is not important for these cases. On the other hand, in the time-dependent case, constraining both energy balance and zero net force yields improved results relative to TDHF calculations. We explored the electron dynamics in small sodium clusters driven by cw laser pulses. For each laser pulse we compared calculations from TD constrained xKLI, TD partially constrained xKLI, and TDHF. We found that electron dynamics such as electron ionization and moment of inertia dynamics for the constrained xKLI are most similar to the TDHF results. Also, energy conservation is better by at least one order of magnitude with respect to the unconstrained xKLI. We also discuss the problems that arise in satisfying constraints in the TD case with a non-cw driving force.

Elastic scattering of low-energy electrons by C{sub 3}H{sub 4} isomers

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

Lopes, A.R.; Bettega, M.H.F.

2003-03-01

We report integral, differential, and momentum-transfer cross sections for elastic scattering of low-energy electrons by the C{sub 3}H{sub 4} isomers allene, propyne, and cyclopropene, which belong to the D{sub 2d}, C{sub 3v}, and C{sub 2v} groups, respectively. We use the Schwinger multichannel method with pseudopotentials [Bettega et al., Phys. Rev. A 47, 1111 (1993)] at the static-exchange approximation to compute the cross sections for energies up to 40 eV. We compare our results with available experimental results and find very good agreement. Our results confirm the existence of the shape resonances in the cross sections of allene and propyne, andmore » the isomer effect, both reported by the experimental studies.« less

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

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

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

Modeling static and dynamic human cardiovascular responses to exercise.

PubMed

Stremel, R W; Bernauer, E M; Harter, L W; Schultz, R A; Walters, R F

1975-08-01

A human performance model has been developed and described [9] which portrays the human circulatory, thermo regulatory and energy-exchange systems as an intercoupled set. In this model, steady state or static relationships are used to describe oxygen consumption and blood flow. For example, heart rate (HTRT) is calculated as a function of the oxygen and the thermo-regulatory requirements of each body compartment, using the steady state work values of cardiac output (CO, sum of all compartment blood flows) and stroke volume (SV, assumed maximal after 40% maximal oxygen consumption): HTRT=CO/SV. The steady state model has proven to be an acceptable first approximation, but the inclusion of transient characteristics are essential in describing the overall systems' adjustment to exercise stress. In the present study, the dynamic transient characteristics of heart rate, stroke volume and cardiac output were obtained from experiments utilizing step and sinusoidal forcing of work. The gain and phase relationships reveal a probable first order system with a six minute time constant, and are utilized to model the transient characteristics of these parameters. This approach leads to a more complex model but a more accurate representation of the physiology involved. The instrumentation and programming essential to these experiments are described.

Exchange and correlation effects on plasmon dispersions and Coulomb drag in low-density electron bilayers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (XC) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a different approach, which employs dynamic XC kernels in the calculation of the bilayer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. The spectrum of bilayer plasmons and the drag resistivity are calculated in a broad range of temperatures taking into account both intra- and interlayer correlation effects. We observe that both plasmon modes are strongly affected by XC corrections. After the inclusion of the complex dynamic XC kernels, a decrease of the electron density induces shifts of the plasmon branches in opposite directions. This is in stark contrast with the tendency observed within random phase approximation that both optical and acoustical plasmons move away from the boundary of the particle-hole continuum with a decrease in the electron density. We find that the introduction of XC corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the random phase approximation is found to disappear when the XC corrections are included. Our numerical results at low temperatures are in good agreement with the results of recent experiments by Kellogg [Solid State Commun. 123, 515 (2002)].

The role of large-scale eddies in the climate equilibrium. Part 2: Variable static stability

NASA Technical Reports Server (NTRS)

Zhou, Shuntai; Stone, Peter H.

1993-01-01

Lorenz's two-level model on a sphere is used to investigate how the results of Part 1 are modified when the interaction of the vertical eddy heat flux and static stability is included. In general, the climate state does not depend very much on whether or not this interaction is included, because the poleward eddy heat transport dominates the eddy forcing of mean temperature and wind fields. However, the climatic sensitivity is significantly affected. Compared to two-level model results with fixed static stability, the poleward eddy heat flux is less sensitive to the meridional temperature gradient and the gradient is more sensitive to the forcing. For example, the logarithmic derivative of the eddy flux with respect to the gradient has a slope that is reduced from approximately 15 on a beta-plane with fixed static stability and approximately 6 on a sphere with fixed static stability, to approximately 3 to 4 in the present model. This last result is more in line with analyses from observations. The present model also has a stronger baroclinic adjustment than that in Part 1, more like that in two-level beta-plane models with fixed static stability, that is, the midlatitude isentropic slope is very insensitive to the forcing, the diabatic heating, and the friction, unless the forcing is very weak.

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

DOE PAGES

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

2018-02-14

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

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

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Comparative study of elastic electron collisions on the isoelectronic SiN{sub 2}, SiCO, and CSiO radicals

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

Fujimoto, M. M.; Michelin, S. E.; Mazon, K. T.

2007-07-15

We report a theoretical study of elastic electron collisions on three isoelectronic free radicals, namely, SiNN, SiCO, and CSiO. More specifically, differential, integral, and momentum-transfer cross sections are calculated and reported in the (1-100) eV energy range. Calculations are performed at the static-exchange-polarization-absorption level of approximation. A combination of the iterative Schwinger variational method and the distorted-wave approximation is used to solve the scattering equations. Our study reveals that the calculated cross sections for the e{sup -}-SiNN and e{sup -}-SiCO collisions are very similar even at incident energies as low as 3 eV. Strong isomeric effects are also observed inmore » the calculated cross sections for e{sup -}-CSiO and e{sup -}-SiCO collisions, particularly at incident energies below 20 eV. It is believed that the position of the silicon atom being at the center or extremity of the molecules may exert important influence on the calculated cross sections.« less

Electron collisions with the HCOOH···(H2O)n complexes (n = 1, 2) in liquid phase: the influence of microsolvation on the π* resonance of formic acid.

PubMed

Freitas, T C; Coutinho, K; Varella, M T do N; Lima, M A P; Canuto, S; Bettega, M H F

2013-05-07

We report momentum transfer cross sections for elastic collisions of low-energy electrons with the HCOOH···(H2O)n complexes, with n = 1, 2, in liquid phase. The scattering cross sections were computed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations, for energies ranging from 0.5 eV to 6 eV. We considered ten different structures of HCOOH···H2O and six structures of HCOOH···(H2O)2 which were generated using classical Monte Carlo simulations of formic acid in aqueous solution at normal conditions of temperature and pressure. The aim of this work is to investigate the influence of microsolvation on the π* shape resonance of formic acid. Previous theoretical and experimental studies reported a π* shape resonance for HCOOH at around 1.9 eV. This resonance can be either more stable or less stable in comparison to the isolated molecule depending on the complex structure and the water role played in the hydrogen bond interaction. This behavior is explained in terms of (i) the polarization of the formic acid molecule due to the water molecules and (ii) the net charge of the solute. The proton donor or acceptor character of the water molecules in the hydrogen bond is important for understanding the stabilization versus destabilization of the π* resonances in the complexes. Our results indicate that the surrounding water molecules may affect the lifetime of the π* resonance and hence the processes driven by this anion state, such as the dissociative electron attachment.

Electron collisions with α-D-glucose and β-D-glucose monomers

NASA Astrophysics Data System (ADS)

da Costa, Romarly F.; Bettega, Márcio H. F.; Varella, Márcio T. do N.; Lima, Marco A. P.

2010-03-01

The development of new alternative routes for production of second generation ethanol from sugarcane biomass poses a challenge to the scientific community. Current research in this field addresses the use of a plasma-based pretreatment of the lignocellulosic raw material. With the aim to provide a theoretical background for this experimental technique we investigate the role of low-energy electrons from the plasma in the rupture of the matrix of cellulosic chains. In this paper, we report calculated cross sections for elastic scattering of low-energy electrons by the α- and β-D-glucose monomers. The calculations employed the Schwinger multichannel method with pseudopotentials and were carried out at the static-exchange and static-exchange plus polarization levels of approximation. Through the comparison of the results obtained with inclusion of polarization effects we discuss the influence of the different conformations of the hydroxyl group linked to the anomeric carbon on the resonance spectra of these molecules. Resonant structures appearing at different energies for α- and β-glucose at the low-energy regime of impact energies can be understood as a fingerprint of an "isomeric effect" and suggest that distinct fragmentation mechanisms proceeding via σ∗ shape resonances may become operative depending on the glucose anomer under consideration. For energies above 15 eV the integral elastic cross sections are very similar for both monomers. Differential cross sections for the glucopyranose anomers considered in this work are typically dominated by a strong forward scattering due to the molecules' large electric dipole moments and, for energies close to the resonances' positions, they display particular features at the intermediate angular region, notably a pronounced f-wave scattering pattern, that are probably associated with the presence of those structures.

Triple differential cross-sections of Ne (2s2) in coplanar to perpendicular plane geometry

NASA Astrophysics Data System (ADS)

Chen, L. Q.; Khajuria, Y.; Chen, X. J.; Xu, K. Z.

2003-10-01

The distorted wave Born approximation (DWBA) with the spin averaged static exchange potential has been used to calculate the triple differential cross-sections (TDCSs) for Ne (2s^2) ionization by electron impact in coplanar to perpendicular plane symmetric geometry at 110.5 eV incident electron energy. The present theoretical results at gun angles Psi = 0^circ (coplanar symmetric geometry) and Psi = 90^circ (perpendicular plane geometry) are in satisfactory agreement with the available experimental data. A deep interference minimum appears in the TDCS in the coplanar symmetric geometry and a strong peak at scattering angle xi = 90^circ caused by the single collision mechanism has been observed in the perpendicular plane geometry. The TDCSs at the gun angles Psi = 30^circ, and Psi = 60^circ are predicted.

The Schwinger Variational Method

NASA Technical Reports Server (NTRS)

Huo, Winifred M.

1995-01-01

Variational methods have proven invaluable in theoretical physics and chemistry, both for bound state problems and for the study of collision phenomena. The application of the Schwinger variational (SV) method to e-molecule collisions and molecular photoionization has been reviewed previously. The present chapter discusses the implementation of the SV method as applied to e-molecule collisions. Since this is not a review of cross section data, cross sections are presented only to server as illustrative examples. In the SV method, the correct boundary condition is automatically incorporated through the use of Green's function. Thus SV calculations can employ basis functions with arbitrary boundary conditions. The iterative Schwinger method has been used extensively to study molecular photoionization. For e-molecule collisions, it is used at the static exchange level to study elastic scattering and coupled with the distorted wave approximation to study electronically inelastic scattering.

Low-energy electron collisions with C{sub 4}H{sub 6} isomers

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

Lopes, A.R.; Bettega, M.H.F.; Lima, M.A.P.

2004-01-01

We report integral, differential, and momentum-transfer cross sections for elastic scattering of low-energy electrons by C{sub 4}H{sub 6} isomers, namely, 1,3-butadiene, 2-butyne, and cyclobutene. We use the Schwinger multichannel method with pseudopotentials [M. H. F. Bettega, L. G. Ferreira, and M. A. P. Lima, Phys. Rev. A 47, 1111 (1993)] at the static-exchange approximation to compute the cross sections for energies from 10 to 60 eV. In particular, we discuss the isomer effect, reported by experimental studies for isomers of C{sub 3}H{sub 4} and C{sub 4}H{sub 6}. We also calculate the total ionization cross section using the binary-encounter-Bethe model formore » 2-butyne and 1,3-butadiene, and estimate the inelastic cross section for these two isomers.« less

Investigation of two pitot-static tubes at supersonic speeds

NASA Technical Reports Server (NTRS)

Hasel, Lowell E; Coletti, Donald E

1948-01-01

The results of tests at a Mach number of 1.94 of an ogives-nose cylindrical pitot-static tube and similar tests at Mach numbers of 1.93 and 1.62 of a service pitot-static tube to determine body static pressures and indicated Mach numbers are presented and discussed. The radial pressure distribution on the cylindrical bodies is compared with that calculated by an approximate theory.

Approximations to the exact exchange potential: KLI versus semilocal

NASA Astrophysics Data System (ADS)

Tran, Fabien; Blaha, Peter; Betzinger, Markus; Blügel, Stefan

2016-10-01

In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al., Phys. Rev. B 91, 165121 (2015), 10.1103/PhysRevB.91.165121]. It was concluded that the Becke-Johnson (BJ) potential is a very good starting point, but requires the use of empirical parameters to obtain good agreement with the exact exchange potential. In this work, we extend the comparison by considering the Krieger-Li-Iafrate (KLI) approximation, which is a beyond-semilocal approximation. It is shown that overall the KLI- and BJ-based potentials are the most reliable approximations to the exact exchange potential, however, sizable differences, especially for the antiferromagnetic transition-metal oxides, can be obtained.

Confirmation of quasi-static approximation in SAR evaluation for a wireless power transfer system.

PubMed

Hirata, Akimasa; Ito, Fumihiro; Laakso, Ilkka

2013-09-07

The present study discusses the applicability of the magneto-quasi-static approximation to the calculation of the specific absorption rate (SAR) in a cylindrical model for a wireless power transfer system. Resonant coils with different parameters were considered in the 10 MHz band. A two-step quasi-static method that is comprised of the method of moments and the scalar-potential finite-difference methods is applied, which can consider the effects of electric and magnetic fields on the induced SAR separately. From our computational results, the SARs obtained from our quasi-static method are found to be in good agreement with full-wave analysis for different positions of the cylindrical model relative to the wireless power transfer system, confirming the applicability of the quasi-static approximation in the 10 MHz band. The SAR induced by the external electric field is found to be marginal as compared to that induced by the magnetic field. Thus, the dosimetry for the external magnetic field, which may be marginally perturbed by the presence of biological tissue, is confirmed to be essential for SAR compliance in the 10 MHz band or lower. This confirmation also suggests that the current in the coil rather than the transferred power is essential for SAR compliance.

Quasi-static evolution of coronal magnetic fields

NASA Technical Reports Server (NTRS)

Longcope, D. W.; Sudan, R. N.

1992-01-01

A formalism is developed to describe the purely quasi-static part of the evolution of a coronal loop driven by its footpoints. This is accomplished under assumptions of a long, thin loop. The quasi-static equations reveal the possibility for sudden 'loss of equilibrium' at which time the system evolves dynamically rather than quasi-statically. Such quasi-static crises produce high-frequency Alfven waves and, in conjunction with Alfven wave dissipation models, form a viable coronal heating mechanism. Furthermore, an approximate solution to the quasi-static equations by perturbation method verifies the development of small-scale spatial current structure.

Development of a contact heat exchanger for a constructable radiator system

NASA Technical Reports Server (NTRS)

Howell, H. R.

1983-01-01

A development program for a contact heat exchanger to be used to transfer heat from a spacecraft coolant loop to a heat pipe radiator is described. The contact heat exchanger provides for a connectable/disconnectable joint which allows for on-orbit assembly of the radiator system and replacement or exchange of radiator panels for repair and maintenance. The contact heat exchanger does not require the transfer of fluid across the joint; the spacecraft coolant loop remains contained in an all welded system with no static or dynamic fluid seals. The contact interface is also "dry' with no conductive grease or interstitial material required.

Finite element modeling of ROPS in static testing and rear overturns.

PubMed

Harris, J R; Mucino, V H; Etherton, J R; Snyder, K A; Means, K H

2000-08-01

Even with the technological advances of the last several decades, agricultural production remains one of the most hazardous occupations in the United States. Death due to tractor rollover is a prime contributor to this hazard. Standards for rollover protective structures (ROPS) performance and certification have been developed by groups such as the Society of Automotive Engineers (SAE) and the American Society of Agricultural Engineers (ASAE) to combat these problems. The current ROPS certification standard, SAE J2194, requires either a dynamic or static testing sequence or both. Although some ROPS manufacturers perform both the dynamic and static phases of SAE J2194 testing, it is possible for a ROPS to be certified for field operation using static testing alone. This research compared ROPS deformation response from a simulated SAE J2194 static loading sequence to ROPS deformation response as a result of a simulated rearward tractor rollover. Finite element analysis techniques for plastic deformation were used to simulate both the static and dynamic rear rollover scenarios. Stress results from the rear rollover model were compared to results from simulated static testing per SAE J2194. Maximum stress values from simulated rear rollovers exceeded maximum stress values recorded during simulated static testing for half of the elements comprising the uprights. In the worst case, the static model underpredicts dynamic model results by approximately 7%. In the best case, the static model overpredicts dynamic model results by approximately 32%. These results suggest the need for additional experimental work to characterize ROPS stress levels during staged overturns and during testing according to the SAE standard.

Static and dynamical properties of the spin-1/2 equilateral triangular-lattice antiferromagnet Ba 3CoSb 2O 9

DOE PAGES

Ma, Jie; Kamiya, Yoshitomo; Hong, Tao; ...

2016-02-24

We present single-crystal neutron scattering measurements of the spin-1/2 equilateral triangular-lattice antiferromagnet Ba 3CoSb 2O 9. Besides confirming that the Co 2+ magnetic moments lie in the ab plane for zero magnetic field and then determining all the exchange parameters of the minimal quasi-2D spin Hamiltonian, we provide conclusive experimental evidence of magnon decay through observation of intrinsic line broadening. Through detailed comparisons with the linear and nonlinear spin-wave theories, we also point out that the large-S approximation, which is conventionally employed to predict magnon decay in noncollinear magnets, is inadequate to explain our experimental observation. Hence, our results callmore » for a new theoretical framework for describing excitation spectra in low-dimensional frustrated magnets under strong quantum effects.« less

Theoretical studies of photoexcitation and ionization in H2O

NASA Technical Reports Server (NTRS)

Diercksen, G. H. F.; Kraemer, W. P.; Rescigno, T. N.; Bender, C. F.; Mckoy, B. V.; Langhoff, S. R.; Langhoff, P. W.

1982-01-01

Theoretical studies using Franck-Condon and static-exchange approximations are reported for the complete dipole excitation and ionization spectrum in H2O, where (1) large Cartesian Gaussian basis sets are used to represent the required discrete and continuum electronic eigenfunctions at the ground state equilibrium geometry, and (2) previously devised moment-theory techniques are employed in constructing the continuum oscillator-strength densities from the calculated spectra. Comparisons are made of the calculated excitation and ionization profiles with recent experimental photoabsorption studies and corresponding spectral assignments, electron impact-excitation cross sections, and dipole and synchrotron-radiation studies of partial-channel photoionization cross sections. The calculated partial-channel cross sections are found to be atomic-like, and dominated by 2p-kd components. It is suggested that the latter transition couples with the underlying 1b(1)-kb(1) channel, accounting for a prominent feature in recent synchrotron-radiation measurements.

Temperature dependent structural and dynamical properties of liquid Cu80Si20 binary alloy

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Shah, A. K.; Gajjar, P. N.

2018-05-01

Ashcroft and Langreth binary structure factor have been used to study for pair correlation function and the study of dynamical variable: velocity auto correlation functions, power spectrum and mean square displacement calculated based on the static harmonic well approximation in liquid Cu80Si20 binary alloy at wide temperature range (1140K, 1175K, 1210K, 1250K, 1373K, 1473K.). The effective interaction for the binary alloy is computed by our well established local pseudopotential along with the exchange and correction functions Sarkar et al(S). The negative dip in velocity auto correlation decreases as the various temperature is increases. For power spectrum as temperature increases, the peak of power spectrum shifts toward lower ω. Good agreement with the experiment is observed for the pair correlation functions. Velocity auto correlation showing the transferability of the local pseudopotential used for metallic liquid environment in the case of copper based binary alloys.

Hydrogen-oxygen proton-exchange membrane fuel cells and electrolyzers

NASA Technical Reports Server (NTRS)

Baldwin, R.; Pham, M.; Leonida, A.; Mcelroy, J.; Nalette, T.

1989-01-01

Hydrogen-oxygen SPE fuel cells and SPE electrolyzers (products of Hamilton Standard) both use a Proton-Exchange Membrane (PEM) as the sole electrolyte. The SPE cells have demonstrated a ten year life capability under load conditions. Ultimate life of PEM fuel cells and electrolyzers is primarily related to the chemical stability of the membrane. For perfluorocarbon proton-exchange membranes an accurate measure of the membrane stability is the fluoride loss rate. Millions of cell hours have contributed to establishing a relationship between fluroride loss rates and average expected ultimate cell life. Several features were introduced into SPE fuel cells and SPE electrolyzers such that applications requiring greater than or equal to 100,000 hours of life can be considered. Equally important as the ultimate life is the voltage stability of hydrogen-oxygen fuel cells and electrolyzers. Here again the features of SPE fuel cells and SPE electrolyzers have shown a cell voltage stability in the order of 1 microvolt per hour. That level of stability were demonstrated for tens of thousands of hours in SPE fuel cells at up to 500 amps per square foot (ASF) current density. The SPE electrolyzers have demonstrated the same at 1000 ASF. Many future extraterrestrial applications for fuel cells require that they be self recharged. To translate the proven SPE cell life and stability into a highly reliable extraterrestrial electrical energy storage system, a simplification of supporting equipment is required. Static phase separation, static fluid transport and static thermal control will be most useful in producting required system reliability. Although some 200,000 SPE fuel cell hours were recorded in earth orbit with static fluid phase separation, no SPE electrolyzer has, as yet, operated in space.

Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics

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

Kurzweil, Yair; Head-Gordon, Martin

2009-07-15

We develop a method that can constrain any local exchange-correlation potential to preserve basic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals a constraint-preserving potential which is closest to the given exchange-correlation potential. The method is applicable to both the time-dependent (TD) and independent cases. The exact conditions that are enforced for the time-independent case are Galilean covariance, zero net force and torque, and Levy-Perdew virial theorem. For the time-dependent case we enforce translational covariance, zero net force, Levy-Perdew virial theorem, and energy balance. We test our method on the exchangemore » (only) Krieger-Li-Iafrate (xKLI) approximate-optimized effective potential for both cases. For the time-independent case, we calculated the ground state properties of some hydrogen chains and small sodium clusters for some constrained xKLI potentials and Hartree-Fock (HF) exchange. The results (total energy, Kohn-Sham eigenvalues, polarizability, and hyperpolarizability) indicate that enforcing the exact conditions is not important for these cases. On the other hand, in the time-dependent case, constraining both energy balance and zero net force yields improved results relative to TDHF calculations. We explored the electron dynamics in small sodium clusters driven by cw laser pulses. For each laser pulse we compared calculations from TD constrained xKLI, TD partially constrained xKLI, and TDHF. We found that electron dynamics such as electron ionization and moment of inertia dynamics for the constrained xKLI are most similar to the TDHF results. Also, energy conservation is better by at least one order of magnitude with respect to the unconstrained xKLI. We also discuss the problems that arise in satisfying constraints in the TD case with a non-cw driving force.« less

Response of CO2 exchange in a tussock tundra ecosystem to permafrost thaw and thermokarst development

Treesearch

Jason Vogel; Edward A.G. Schuur; Christian Trucco; Hanna Lee

2009-01-01

Climate change in high latitudes can lead to permafrost thaw, which in ice-rich soils can result in ground subsidence, or thermokarst. In interior Alaska, we examined seasonal and annual ecosystem CO2 exchange using static and automatic chamber measurements in three areas of a moist acidic tundra ecosystem undergoing varying degrees of permafrost...

Equipment and Protocols for Quasi-Static and Dynamic Tests of Very-High-Strength Concrete (VHSC) and High-Strength High-Ductility Concrete (HSHDC)

DTIC Science & Technology

2016-08-01

quasi -static mechanical properties, deformation behavior, and damage mechanisms in HSHDC and compare the behavior with VHSC. 2. Develop experimental ...using the experimental setup described in Chapter 6. The quasi -static strain rate was approximately 10-4/s. All panels tested have nominal dimensions...ER D C TR -1 6- 13 Force Protection Basing; TeCD 1a Equipment and Protocols for Quasi -Static and Dynamic Tests of Very-High-Strength

Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlueter equation for the exact exchange-correlation potential

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

Casida, M.E.

1995-03-01

The now classic optimized-effective-potential (OEP) approach of Sharp and Horton [Phys Rev. 90, 317 (1953)] and Talman and Shadwick [Phys. Rev. A 14, 36 (1976)] seeks the local potential that is variationally optimized to best approximate the Hartree-Fock exchange operator. The resulting OEP can be identified as the exchange potential of Kohn-Sham density-functional theory. The present work generalizes this OEP approach to treat the correlated case, and shows that the Kohn-Sham exchange-correlation potential is the variationally best local approximation to the exchange-correlation self-energy. This provides a variational derivation of the equation for the exact exchange-correlation potential that was derived bymore » Sham and Schlueter using a density condition. Implications for an approximate physical interpretation of the Kohn-Sham orbitals are discussesd. A correlated generalization of the Sharp-Horton--Krieger-Li-Iafrate [Phys Lett. A 146, 256 (1990)] approximation of the exchange potential is introduced in the quasiparticle limit.« less

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

PubMed

Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

2013-10-07

The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

Relativistic Confinement Resonances

NASA Astrophysics Data System (ADS)

Keating, David; Manson, Steven; Deshmukh, Pranawa

2017-04-01

Photoionization of confined atoms in a C60 fullerene have been under intense investigation in the recent years, in particular the confinement induced resonances, termed confinement resonances. The effects of the C60 potential are modeled by a static spherical well, with (in atomic units) inner radius r0 = 5.8, width Δ = 1.9, and depth U0 = -0.302, which is reasonable in the energy region well above the C60 plasmons. At very high Z, relativistic interactions become important contributors to even the qualitative nature of atomic properties; this is true for confined atomic properties as well. To explore the extent of these interactions, a theoretical study of several heavy atoms has been performed using the relativistic random phase approximation (RRPA) methodology. In order to determine which features in the photoionization cross section are due to relativity, calculations using the (nonrelativistic) random phase approximation with exchange method (RPAE) are performed for comparison. The existence of the second subshell of the spin-orbit-split doublets can induce new confinement resonances in the total cross section, which is the sum of the spin-orbit-split doublets, due to the shift in the doublet's threshold. Several examples for confined high-Z atoms are presented. Work supported by DOE and NSF.

Cycle Analysis of a New Air Engine Design

NASA Astrophysics Data System (ADS)

Attar, Wiam Fadi

This thesis investigates a new externally heated engine design being developed by Soony Systems Inc. to serve as the prime mover in a residential-scale combined heat and power system. This is accomplished by developing a thermodynamic model for the engine and sweeping through the design parameter space in order to identify designs that maximize power output, efficiency, and brake mean effective pressure (BMEP). It was discovered that the original engine design was flawed so a new design was proposed and analyzed. The thermodynamic model was developed in four stages. The first model was quasi-static while the other three were time-dependent and used increasingly realistic models of the heat exchangers. For the range of design parameters investigated here, the peak power output is 6.8 kW, the peak efficiency is approximately 60%, and the peak BMEP is 389 kPa. These performance levels are compared to those of other closed-cycle engines. The results suggest that the Soony engine has the potential to be more efficient than Stirlings because it more closely approximates the Carnot cycle, but this comes at the cost of significantly lower BMEP (389 kPa vs. 2,760 kPa for the SOLO Stirling engine).

Numerical evaluation of static-chamber measurements of soil-atmospheric gas exchange--Identification of physical processes

USGS Publications Warehouse

Healy, Richard W.; Striegl, Robert G.; Russell, Thomas F.; Hutchinson, Gordon L.; Livingston, Gerald P.

1996-01-01

The exchange of gases between soil and atmosphere is an important process that affects atmospheric chemistry and therefore climate. The static-chamber method is the most commonly used technique for estimating the rate of that exchange. We examined the method under hypothetical field conditions where diffusion was the only mechanism for gas transport and the atmosphere outside the chamber was maintained at a fixed concentration. Analytical and numerical solutions to the soil gas diffusion equation in one and three dimensions demonstrated that gas flux density to a static chamber deployed on the soil surface was less in magnitude than the ambient exchange rate in the absence of the chamber. This discrepancy, which increased with chamber deployment time and air-filled porosity of soil, is attributed to two physical factors: distortion of the soil gas concentration gradient (the magnitude was decreased in the vertical component and increased in the radial component) and the slow transport rate of diffusion relative to mixing within the chamber. Instantaneous flux density to a chamber decreased continuously with time; steepest decreases occurred so quickly following deployment and in response to such slight changes in mean chamber headspace concentration that they would likely go undetected by most field procedures. Adverse influences of these factors were reduced by mixing the chamber headspace, minimizing deployment time, maximizing the height and radius of the chamber, and pushing the rim of the chamber into the soil. Nonlinear models were superior to a linear regression model for estimating flux densities from mean headspace concentrations, suggesting that linearity of headspace concentration with time was not necessarily a good indicator of measurement accuracy.

Tropopause inversion layer formation and stratosphere-troposphere exchange during idealized baroclinic wave life cycle experiments

NASA Astrophysics Data System (ADS)

Kunkel, Daniel; Wirth, Volkmar; Hoor, Peter

2014-05-01

Recent simulations of baroclinic wave life cycles revealed that the tropopause inversion layer (TIL), commonly situated just above the thermal tropopause, is evident in such experiments and emerges after the onset of wave breaking. Furthermore, bidirectional stratosphere-troposphere exchange (STE) occurs during this non-linear stage of the wave evolution and might be affected by the appearance of the TIL. We study the evolution and the impact of the TIL on STE by using the COSMO model in an idealized mid-latitude channel geometry configuration without physical sub-grid scale parameterizations. We initialize the model with a geostrophically balanced upper level jet stream which is disturbed by an anomaly of potential vorticity to trigger the evolution of the baroclinic waves. Moreover, we use passive tracers of tropospheric or stratospheric origin to identify regions of potential STE. Our results show that the static stability is low in regions of stratosphere to troposphere exchange (STT), while it is high in regions dominated by exchange in the opposite direction (TST). Furthermore, inertia gravity waves, originating from regions with strong ageostrophic wind components, modulate the static stability as well as the vertical shear of the horizontal wind near and above the tropopause. While propagating away from their source, the inertia gravity waves lead to large values of the squared Brunt Vaisala frequency in regions which are simultaneously characterized by low bulk Richardson numbers. Thus, these regions are statically stable and turbulent at the same time and might be crucial for TST, thereby explaining tropospheric mixing ratio changes of e.g. CO across the tropopause which commonly change from tropospheric to stratospheric values a few hundred meters above the local thermal tropopause.

Some effects of sleep deprivation on tracking performance in static and dynamic environments.

DOT National Transportation Integrated Search

1976-01-01

The influence of approximately 34 and 55 h of sleep deprivation on performance scores derived from manually tracking the localizer needle on an aircraft instrument was assessed under both static (no motion) and dynamic (whole-body angular acceleratio...

Time-dependent integral equations of neutron transport for calculating the kinetics of nuclear reactors by the Monte Carlo method

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

Davidenko, V. D., E-mail: Davidenko-VD@nrcki.ru; Zinchenko, A. S., E-mail: zin-sn@mail.ru; Harchenko, I. K.

2016-12-15

Integral equations for the shape functions in the adiabatic, quasi-static, and improved quasi-static approximations are presented. The approach to solving these equations by the Monte Carlo method is described.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

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

Chang, Zhiwei; Halle, Bertil, E-mail: bertil.halle@bpc.lu.se

2016-07-21

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. Starting from the stochastic Liouville equation, we have developed a non-perturbative theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole couplings, and Larmor frequencies. Here, we implement the general dipolar EMOR theory for a macromolecule-bound three-spin system, where one, two, or all three spins exchange with the bulk solution phase. In contrast to the previously studied two-spin system with amore » single dipole coupling, there are now three dipole couplings, so relaxation is affected by distinct correlations as well as by self-correlations. Moreover, relaxation can now couple the magnetizations with three-spin modes and, in the presence of a static dipole coupling, with two-spin modes. As a result of this complexity, three secondary dispersion steps with different physical origins can appear in the longitudinal relaxation dispersion profile, in addition to the primary dispersion step at the Larmor frequency matching the exchange rate. Furthermore, and in contrast to the two-spin system, longitudinal relaxation can be significantly affected by chemical shifts and by the odd-valued (“imaginary”) part of the spectral density function. We anticipate that the detailed studies of two-spin and three-spin systems that have now been completed will provide the foundation for developing an approximate multi-spin dipolar EMOR theory sufficiently accurate and computationally efficient to allow quantitative molecular-level interpretation of frequency-dependent water-proton longitudinal relaxation data from biophysical model systems and soft biological tissue.« less

First-principles modeling of localized d states with the GW@LDA+U approach

NASA Astrophysics Data System (ADS)

Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias

2010-07-01

First-principles modeling of systems with localized d states is currently a great challenge in condensed-matter physics. Density-functional theory in the standard local-density approximation (LDA) proves to be problematic. This can be partly overcome by including local Hubbard U corrections (LDA+U) but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective (appropriate for itinerant states) and an exact treatment of exchange (appropriate for localized states), and is therefore promising for these systems. LDA+U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f -electron systems [H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 (2009)10.1103/PhysRevLett.102.126403] we conduct a systematic investigation of the GW method based on LDA+U(GW@LDA+U) , as implemented in our recently developed all-electron GW code FHI-gap (Green’s function with augmented plane waves) for a series of prototypical d -electron systems: (1) ScN with empty d states, (2) ZnS with semicore d states, and (3) late transition-metal oxides (MnO, FeO, CoO, and NiO) with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+U . These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW@LDA+U with “physical” values of U provides a balanced and accurate description of both localized and itinerant states.

Intracellular pH recovery from alkalinization. Characterization of chloride and bicarbonate transport by the anion exchange system of human neutrophils

PubMed Central

1990-01-01

The nature of the intracellular pH-regulatory mechanism after imposition of an alkaline load was investigated in isolated human peripheral blood neutrophils. Cells were alkalinized by removal of a DMO prepulse. The major part of the recovery could be ascribed to a Cl- /HCO3- counter-transport system: specifically, a one-for-one exchange of external Cl- for internal HCO3-. This exchange mechanism was sensitive to competitive inhibition by the cinnamate derivative UK-5099 (Ki approximately 1 microM). The half-saturation constants for binding of HCO3- and Cl- to the external translocation site of the carrier were approximately 2.5 and approximately 5.0 mM. In addition, other halides and lyotropic anions could substitute for external Cl-. These ions interacted with the exchanger in a sequence of decreasing affinities: HCO3- greater than Cl approximately NO3- approximately Br greater than I- approximately SCN- greater than PAH-. Glucuronate and SO4(2-) lacked any appreciable affinity. This rank order is reminiscent of the selectivity sequence for the principal anion exchanger in resting cells. Cl- and HCO3- displayed competition kinetics at both the internal and external binding sites of the carrier. Finally, evidence compatible with the existence of an approximately fourfold asymmetry (Michaelis constants inside greater than outside) between inward- and outward-facing states is presented. These results imply that a Cl-/HCO3- exchange mechanism, which displays several properties in common with the classical inorganic anion exchanger of erythrocytes, is primarily responsible for restoring the pHi of human neutrophils to its normal resting value after alkalinization. PMID:2280252

Flow Quality Surveys in the Settling Chamber of the NASA Glenn Icing Research Tunnel (2011 Tests)

NASA Technical Reports Server (NTRS)

Steen, Laura E.; Van Zante, Judith Foss; Broeren, Andy P.; Kubiak, Mark J.

2012-01-01

In 2011, the heat exchanger and refrigeration plant for NASA Glenn Research Center's Icing Research Tunnel (IRT) were upgraded. Flow quality surveys were performed in the settling chamber of the IRT in order to understand the effect that the new heat exchanger had on the flow quality upstream of the spray bars. Measurements were made of the total pressure, static pressure, total temperature, airspeed, and ow angle (pitch and yaw). These measurements were directly compared to measurements taken in 2000, after the previous heat exchanger was installed. In general, the flow quality appears to have improved with the new heat exchanger.

Flow Quality Surveys in the Settling Chamber of the NASA Glenn Icing Research Tunnel (2011 Tests)

NASA Technical Reports Server (NTRS)

Steen, Laura E.; VanZante, Judith Foss; Broeren, Andy P.; Kubiak, Mark J.

2012-01-01

In 2011, the heat exchanger and refrigeration plant for NASA Glenn Research Center's Icing Research Tunnel (IRT) were upgraded. Flow quality surveys were performed in the settling chamber of the IRT in order to understand the effect that the new heat exchanger had on the flow quality upstream of the spray bars. Measurements were made of the total pressure, static pressure, total temperature, airspeed, and flow angle (pitch and yaw). These measurements were directly compared to measurements taken in 2000, after the previous heat exchanger was installed. In general, the flow quality appears to have improved with the new heat exchanger.

Flow Quality Surveys in the Settling Chamber of the NASA Glenn Icing Research Tunnel (2011 Tests)

NASA Technical Reports Server (NTRS)

Steen, Laura E.; VanZante, Judith Foss; Broeren, Andy P.; Kubiak, Mark J.

2014-01-01

In 2011, the heat exchanger and refrigeration plant for NASA Glenn Research Centers Icing Research Tunnel (IRT) were upgraded. Flow quality surveys were performed in the settling chamber of the IRT in order to understand the effect that the new heat exchanger had on the flow quality upstream of the spray bars. Measurements were made of the total pressure, static pressure, total temperature, airspeed, and flow angle (pitch and yaw). These measurements were directly compared to measurements taken in 2000, after the previous heat exchanger was installed. In general, the flow quality appears to have improved with the new heat exchanger.

On the exchange-hole model of London dispersion forces

NASA Astrophysics Data System (ADS)

Ángyán, János G.

2007-07-01

First-principles derivation is given for the heuristic exchange-hole model of London dispersion forces by Becke and Johnson [J. Chem. Phys. 122, 154104 (2005)]. A one-term approximation is used for the dynamic charge density response function, and it is shown that a central nonempirical ingredient of the approximate nonexpanded dispersion energy is the charge density autocorrelation function, a two-particle property, related to the exchange-correlation hole. In the framework of a dipolar approximation of the Coulomb interaction around the molecular origin, one obtains the so-called Salem-Tang-Karplus approximation to the C6 dispersion coefficient. Alternatively, by expanding the Coulomb interaction around the center of charge (centroid) of the exchange-correlation hole associated with each point in the molecular volume, a multicenter expansion is obtained around the centroids of electron localization domains, always in terms of the exchange-correlation hole. In order to get a formula analogous to that of Becke and Johnson, which involves the exchange-hole only, further assumptions are needed, related to the difficulties of obtaining the expectation value of a two-electron operator from a single determinant. Thus a connection could be established between the conventional fluctuating charge density model of London dispersion forces and the notion of the "exchange-hole dipole moment" shedding some light on the true nature of the approximations implicit in the Becke-Johnson model.

Approximate strip exchanging.

PubMed

Roy, Swapnoneel; Thakur, Ashok Kumar

2008-01-01

Genome rearrangements have been modelled by a variety of primitives such as reversals, transpositions, block moves and block interchanges. We consider such a genome rearrangement primitive Strip Exchanges. Given a permutation, the challenge is to sort it by using minimum number of strip exchanges. A strip exchanging move interchanges the positions of two chosen strips so that they merge with other strips. The strip exchange problem is to sort a permutation using minimum number of strip exchanges. We present here the first non-trivial 2-approximation algorithm to this problem. We also observe that sorting by strip-exchanges is fixed-parameter-tractable. Lastly we discuss the application of strip exchanges in a different area Optical Character Recognition (OCR) with an example.

26 CFR 1.7872-16 - Loans to an exchange facilitator under § 1.468B-6.

Code of Federal Regulations, 2010 CFR

2010-04-01

... TREASURY (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES General Actuarial Valuations § 1.7872-16 Loans to... of approximate method permitted. The taxpayer and exchange facilitator may use the approximate method to determine the amount of forgone interest on any exchange facilitator loan. (f) Exemption for...

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

PubMed

Chai, Jeng-Da

2017-01-28

We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DFT. In comparison with global hybrid functionals in KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promising performance for systems with strong static correlation effects (e.g., the dissociation of H 2 and N 2 , twisted ethylene, and electronic properties of linear acenes), while maintaining similar performance for systems without strong static correlation effects. Besides, a reasonably accurate description of noncovalent interactions can be efficiently achieved through the inclusion of dispersion corrections in hybrid TAO-DFT. Relative to semilocal density functionals in TAO-DFT, global hybrid functionals in TAO-DFT are generally superior in performance for a wide range of applications, such as thermochemistry, kinetics, reaction energies, and optimized geometries.

Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

PubMed

Olson, Mark A; Lee, Michael S

2014-01-01

A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

Performance tradeoffs in static and dynamic load balancing strategies

NASA Technical Reports Server (NTRS)

Iqbal, M. A.; Saltz, J. H.; Bokhart, S. H.

1986-01-01

The problem of uniformly distributing the load of a parallel program over a multiprocessor system was considered. A program was analyzed whose structure permits the computation of the optimal static solution. Then four strategies for load balancing were described and their performance compared. The strategies are: (1) the optimal static assignment algorithm which is guaranteed to yield the best static solution, (2) the static binary dissection method which is very fast but sub-optimal, (3) the greedy algorithm, a static fully polynomial time approximation scheme, which estimates the optimal solution to arbitrary accuracy, and (4) the predictive dynamic load balancing heuristic which uses information on the precedence relationships within the program and outperforms any of the static methods. It is also shown that the overhead incurred by the dynamic heuristic is reduced considerably if it is started off with a static assignment provided by either of the other three strategies.

Study of switching behavior of exchange-coupled nanomagnets by transverse magnetization metrology

NASA Astrophysics Data System (ADS)

Dey, Himadri S.; Csaba, Gyorgy; Bernstein, Gary H.; Porod, Wolfgang

2017-05-01

We investigate the static switching modes of nanomagnets patterned from antiferromagnetically exchange-coupled magnetic multilayers, and compare them to nanomagnets having only dipole coupling between the ferromagnetic layers. Vibrating sample magnetometry experiments, supported by micromagnetic simulations, reveal two distinct switching mechanisms between the exchange-coupled and only dipole-coupled nanomagnets. The exchange-coupled nanomagnets exhibit gradual switching of the layers, dictated by the strong antiferromagnetic exchange coupling present between the layers. However, the layers of the only dipole-coupled nanomagnets show abrupt nucleation/growth type switching. A comprehensive understanding of the switching modes of such layered and patterned systems can add new insight into the reversal mechanisms of similar systems employed for spintronic and magneto-logic device applications.

Exchange and correlation in positronium-molecule scattering

NASA Astrophysics Data System (ADS)

Fabrikant, I. I.; Wilde, R. S.

2018-05-01

Exchange and correlations play a particularly important role in positronium (Ps) collisions with atoms and molecules, since the static potential for Ps interaction with a neutral system is zero. Theoretical description of both effects is a very challenging task. In the present work we use the free-electron-gas model to describe exchange and correlations in Ps collisions with molecules similar to the approach widely used in the theory of electron-molecule collisions. The results for exchange and correlation energies are presented as functions of the Fermi momentum of the electron gas and the Ps incident energy. Using the Thomas-Fermi model, these functions can be converted into exchange and correlation potentials for Ps interaction with molecules as functions of the distance between the projectile and the target.

Optical properties of armchair (7, 7) single walled carbon nanotubes

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

Gharbavi, K.; Badehian, H., E-mail: hojatbadehian@gmail.com

2015-07-15

Full potential linearized augmented plane waves method with the generalized gradient approximation for the exchange-correlation potential was applied to calculate the optical properties of (7, 7) single walled carbon nanotubes. The both x and z directions of the incident photons were applied to estimate optical gaps, dielectric function, electron energy loss spectroscopies, optical conductivity, optical extinction, optical refractive index and optical absorption coefficient. The results predict that dielectric function, ε (ω), is anisotropic since it has higher peaks along z-direction than x-direction. The static optical refractive constant were calculated about 1.4 (z-direction) and 1.1 (x- direction). Moreover, the electron energymore » loss spectroscopy showed a sharp π electron plasmon peaks at about 6 eV and 5 eV for z and x-directions respectively. The calculated reflection spectra show that directions perpendicular to the tube axis have further optical reflection. Moreover, z-direction indicates higher peaks at absorption spectra in low range energies. Totally, increasing the diameter of armchair carbon nanotubes cause the optical band gap, static optical refractive constant and optical reflectivity to decrease. On the other hand, increasing the diameter cause the optical absorption and the optical conductivity to increase. Moreover, the sharp peaks being illustrated at optical spectrum are related to the 1D structure of CNTs which confirm the accuracy of the calculations.« less

Low-energy elastic electron scattering from furan

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

Khakoo, M. A.; Muse, J.; Ralphs, K.

We report normalized experimental and theoretical differential cross sections for elastic electron scattering by C{sub 4}H{sub 4}O (furan) molecules from a collaborative project between several Brazilian theoretical groups and an experimental group at California State Fullerton, USA. The measurements are obtained by using the relative flow method with helium as the standard gas and a thin aperture target gas collimating source. The relative flow method is applied without the restriction imposed by the relative flow pressure condition on helium and the unknown gas. The experimental data were taken at incident electron energies of 1, 1.5, 1.73, 2, 2.7, 3, 5,more » 7, 10, 20, 30, and 50 eV and covered the angular range between 10 deg. and 130 deg. The measurements verify observed {pi}* shape resonances at 1.65{+-}0.05eV and 3.10{+-}0.05 eV scattering energies, in good agreement with the transmission electron data of Modelli and Burrow [J. Phys. Chem. A 108, 5721 (2004)]. Furthermore, the present results also indicated both resonances dominantly in the d-wave channel. The differential cross sections are integrated in the standard way to obtain integral elastic cross sections and momentum transfer cross sections. The calculations employed the Schwinger multichannel method with pseudopotentials and were performed in the static-exchange and in the static-exchange plus polarization approximations. The calculated integral and momentum transfer cross sections clearly revealed the presence of two shape resonances located at 1.95 and 3.56 eV and ascribed to the B{sub 1} and A{sub 2} symmetries of the C{sub 2v} point group, respectively, in very good agreement with the experimental findings. Overall agreement between theory and experiment regarding the differential, momentum transfer, and integral cross sections is very good, especially for energies below 10 eV.« less

Low-energy elastic electron scattering from furan

NASA Astrophysics Data System (ADS)

Khakoo, M. A.; Muse, J.; Ralphs, K.; da Costa, R. F.; Bettega, M. H. F.; Lima, M. A. P.

2010-06-01

We report normalized experimental and theoretical differential cross sections for elastic electron scattering by C4H4O (furan) molecules from a collaborative project between several Brazilian theoretical groups and an experimental group at California State Fullerton, USA. The measurements are obtained by using the relative flow method with helium as the standard gas and a thin aperture target gas collimating source. The relative flow method is applied without the restriction imposed by the relative flow pressure condition on helium and the unknown gas. The experimental data were taken at incident electron energies of 1, 1.5, 1.73, 2, 2.7, 3, 5, 7, 10, 20, 30, and 50 eV and covered the angular range between 10° and 130°. The measurements verify observed π* shape resonances at 1.65±0.05eV and 3.10±0.05 eV scattering energies, in good agreement with the transmission electron data of Modelli and Burrow [J. Phys. Chem. AJPCAFH 1089-563910.1021/jp048759a 108, 5721 (2004)]. Furthermore, the present results also indicated both resonances dominantly in the d-wave channel. The differential cross sections are integrated in the standard way to obtain integral elastic cross sections and momentum transfer cross sections. The calculations employed the Schwinger multichannel method with pseudopotentials and were performed in the static-exchange and in the static-exchange plus polarization approximations. The calculated integral and momentum transfer cross sections clearly revealed the presence of two shape resonances located at 1.95 and 3.56 eV and ascribed to the B1 and A2 symmetries of the C2v point group, respectively, in very good agreement with the experimental findings. Overall agreement between theory and experiment regarding the differential, momentum transfer, and integral cross sections is very good, especially for energies below 10 eV.

Application and development of the Schwinger multichannel scattering theory and the partial differential equation theory of electron-molecule scattering

NASA Technical Reports Server (NTRS)

Weatherford, Charles A.

1993-01-01

One version of the multichannel theory for electron-target scattering based on the Schwinger variational principle, the SMC method, requires the introduction of a projection parameter. The role of the projection parameter a is investigated and it is shown that the principal-value operator in the SMC equation is Hermitian regardless of the value of a as long as it is real and nonzero. In a basis that is properly orthonormalizable, the matrix representation of this operator is also Hermitian. The use of such basis is consistent with the Schwinger variational principle because the Lippmann-Schwinger equation automatically builds in the correct boundary conditions. Otherwise, an auxiliary condition needs to be introduced, and Takatsuka and McKoy's original value of a is one of the three possible ways to achieve Hermiticity. In all cases but one, a can be uncoupled from the Hermiticity condition and becomes a free parameter. An equation for a based on the variational stability of the scattering amplitude is derived; its solution has an interesting property that the scattering amplitude from a converged SMC calculation is independent of the choice of a even though the SMC operator itself is a-dependent. This property provides a sensitive test of the convergence of the calculation. For a static-exchange calculation, the convergence requirement only depends on the completeness of the one-electron basis, but for a general multichannel case, the a-invariance in the scattering amplitude requires both the one-electron basis and the N plus 1-electron basis to be complete. The role of a in the SMC equation and the convergence property are illustrated using two examples: e-CO elastic scattering in the static-exchange approximation, and a two-state treatment of the e-H2 Chi(sup 1)Sigma(sub g)(+) yields b(sup 3)Sigma(sub u)(+) excitation.

Electron scattering by the hydrocarbons C4H6,C5H8 , and C6H10

NASA Astrophysics Data System (ADS)

Kiataki, Matheus B.; Pastega, Diego F.; Bettega, Márcio H. F.

2017-10-01

We report calculated elastic integral and differential cross sections for electron collisions with the hydrocarbons 1,3-butadiene (C4H6 ), 2-methyl-1,3-butadiene (C5H8 ), and 2,3-dimethyl-1,3-butadiene (C6H10 ) for impact energies up to 15 eV. Our calculations were performed with the Schwinger Multichannel Method with pseudopotentials, in the static-exchange and static-exchange plus polarization approximations. These molecules differ for the presence of one methyl group, in the case of C5H8 , and two methyl groups, in the case of C6H10 in substitution of one and two hydrogen atoms in C4H6 , respectively (methylation effect). For the polar molecule 2-methyl-1,3-butadiene, we included the Born closure procedure in order to account for the long-range potential. We found two π* shape resonances in the integral cross section of each one of the molecules studied. The present results are also compared with the experimental values for the resonances positions and with total cross sections available in the literature. In particular, we show that the minimum in the total cross section of C5H8 located at around 1.6 eV and assigned by the authors as a Ramsauer-Townsend minimum is, actually, a valley between the two π* shape resonances. Also for the C5H8 molecule, the enhancement in the total cross section below 1.6 eV is the tail of the low-lying shape resonance and not an effect due to its permanent dipole moment, as suggested by the authors. We discuss the influence of the methylation effect in the shape and magnitude of the elastic cross sections and also in the location of the π* shape resonances of these hydrocarbons.

Long-range-corrected Rung 3.5 density functional approximations

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.; Proynov, Emil; Scalmani, Giovanni; Frisch, Michael J.

2018-03-01

Rung 3.5 functionals are a new class of approximations for density functional theory. They provide a flexible intermediate between exact (Hartree-Fock, HF) exchange and semilocal approximations for exchange. Existing Rung 3.5 functionals inherit semilocal functionals' limitations in atomic cores and density tails. Here we address those limitations using range-separated admixture of HF exchange. We present three new functionals. LRC-ωΠLDA combines long-range HF exchange with short-range Rung 3.5 ΠLDA exchange. SLC-ΠLDA combines short- and long-range HF exchange with middle-range ΠLDA exchange. LRC-ωΠLDA-AC incorporates a combination of HF, semilocal, and Rung 3.5 exchange in the short range, based on an adiabatic connection. We test these in a new Rung 3.5 implementation including up to analytic fourth derivatives. LRC-ωΠLDA and SLC-ΠLDA improve atomization energies and reaction barriers by a factor of 8 compared to the full-range ΠLDA. LRC-ωΠLDA-AC brings further improvement approaching the accuracy of standard long-range corrected schemes LC-ωPBE and SLC-PBE. The new functionals yield highest occupied orbital energies closer to experimental ionization potentials and describe correctly the weak charge-transfer complex of ethylene and dichlorine and the hole-spin distribution created by an Al defect in quartz. This study provides a framework for more flexible range-separated Rung 3.5 approximations.

Approximate spatial reasoning

NASA Technical Reports Server (NTRS)

Dutta, Soumitra

1988-01-01

A model for approximate spatial reasoning using fuzzy logic to represent the uncertainty in the environment is presented. Algorithms are developed which can be used to reason about spatial information expressed in the form of approximate linguistic descriptions similar to the kind of spatial information processed by humans. Particular attention is given to static spatial reasoning.

Killing approximation for vacuum and thermal stress-energy tensor in static space-times

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

Frolov, V.P.; Zel'nikov, A.I.

1987-05-15

The problem of the vacuum polarization of conformal massless fields in static space-times is considered. A tensor T/sub ..mu..//sub ..nu../ constructed from the curvature, the Killing vector, and their covariant derivatives is proposed which can be used to approximate the average value of the stress-energy tensor /sup ren/ in such spaces. It is shown that if (i) its trace T /sub epsilon//sup epsilon/ coincides with the trace anomaly /sup ren/, (ii) it satisfies the conservation law T/sup ..mu..//sup epsilon/ /sub ;//sub epsilon/ = 0, and (iii) it has the correct behavior under the scale transformations, then it is uniquely definedmore » up to a few arbitrary constants. These constants must be chosen to satisfy the boundary conditions. In the case of a static black hole in a vacuum these conditions single out the unique tensor T/sub ..mu..//sub ..nu../ which provides a good approximation for /sup ren/ in the Hartle-Hawking vacuum. The relation between this approach and the Page-Brown-Ottewill approach is discussed.« less

Hierarchic Extensions in the Static and Dynamic Analysis of Elastic Beams. Ph.D. Thesis, 1990 Final Report, May 1990

NASA Technical Reports Server (NTRS)

Watson, Robert A.

1991-01-01

Approximate solutions of static and dynamic beam problems by the p-version of the finite element method are investigated. Within a hierarchy of engineering beam idealizations, rigorous formulations of the strain and kinetic energies for straight and circular beam elements are presented. These formulations include rotating coordinate system effects and geometric nonlinearities to allow for the evaluation of vertical axis wind turbines, the motivating problem for this research. Hierarchic finite element spaces, based on extensions of the polynomial orders used to approximate the displacement variables, are constructed. The developed models are implemented into a general purpose computer program for evaluation. Quality control procedures are examined for a diverse set of sample problems. These procedures include estimating discretization errors in energy norm and natural frequencies, performing static and dynamic equilibrium checks, observing convergence for qualities of interest, and comparison with more exacting theories and experimental data. It is demonstrated that p-extensions produce exponential rates of convergence in the approximation of strain energy and natural frequencies for the class of problems investigated.

Fluid insulation to prevent ice formation in heat exchangers

NASA Technical Reports Server (NTRS)

Coffinberry, G. A.

1973-01-01

Heat transfer surfaces were insulated to maintain air side surface temperature above freezing. Double wall tubes, with annular space between tubes, were filled with static liquid hydrogen. Low thermal conductivity of this hydrogen provided thermal resistance.

Dipole Approximation to Predict the Resonances of Dimers Composed of Dielectric Resonators for Directional Emission: Dielectric Dimers Dipole Approximation

DOE PAGES

Campione, Salvatore; Warne, Larry K.; Basilio, Lorena I.

2017-09-29

In this paper we develop a fully-retarded, dipole approximation model to estimate the effective polarizabilities of a dimer made of dielectric resonators. They are computed from the polarizabilities of the two resonators composing the dimer. We analyze the situation of full-cubes as well as split-cubes, which have been shown to exhibit overlapping electric and magnetic resonances. We compare the effective dimer polarizabilities to ones retrieved via full-wave simulations as well as ones computed via a quasi-static, dipole approximation. We observe good agreement between the fully-retarded solution and the full-wave results, whereas the quasi-static approximation is less accurate for the problemmore » at hand. The developed model can be used to predict the electric and magnetic resonances of a dimer under parallel or orthogonal (to the dimer axis) excitation. This is particularly helpful when interested in locating frequencies at which the dimer will emit directional radiation.« less

DICOM static and dynamic representation through unified modeling language

NASA Astrophysics Data System (ADS)

Martinez-Martinez, Alfonso; Jimenez-Alaniz, Juan R.; Gonzalez-Marquez, A.; Chavez-Avelar, N.

2004-04-01

The DICOM standard, as all standards, specifies in generic way the management in network and storage media environments of digital medical images and their related information. However, understanding the specifications for particular implementation is not a trivial work. Thus, this work is about understanding and modelling parts of the DICOM standard using Object Oriented methodologies, as part of software development processes. This has offered different static and dynamic views, according with the standard specifications, and the resultant models have been represented through the Unified Modelling Language (UML). The modelled parts are related to network conformance claim: Network Communication Support for Message Exchange, Message Exchange, Information Object Definitions, Service Class Specifications, Data Structures and Encoding, and Data Dictionary. The resultant models have given a better understanding about DICOM parts and have opened the possibility of create a software library to develop DICOM conformable PACS applications.

Results of PBX 9501 and PBX 9502 Round-Robin Quasi-Static Tension Tests from JOWOG-9/39 Focused Exchange.

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

Thompson, D. G.

2002-01-01

A round-robin study was conducted with the participation of three laboratory facilities: Los Alamos National Laboratory (LANL), BWXT Pantex Plant (PX), and Lawrence Livermore National Laboratory (LLNL). The study involved the machining and quasi-static tension testing of two plastic-bonded high explosive (PBX) composites, PBX 9501 and PBX 9502. Nine tensile specimens for each type of PBX were to be machined at each of the three facilities; 3 of these specimens were to be sent to each of the participating materials testing facilities for tensile testing. The resultant data was analyzed to look for trends associated with specimen machining location and/ormore » trends associated with materials testing location. The analysis provides interesting insights into the variability and statistical nature of mechanical properties testing on PBX composites. Caution is warranted when results are compared/exchanged between testing facilities.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

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

Joubert, D. P.

2007-10-15

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock-common energy denominator Green's function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Goerling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term canmore » be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r{sup 4} for large r.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2007-10-01

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

Fibrinogen Reduction During Selective Plasma Exchange due to Membrane Fouling.

PubMed

Ohkubo, Atsushi; Okado, Tomokazu; Miyamoto, Satoko; Hashimoto, Yurie; Komori, Shigeto; Yamamoto, Motoki; Maeda, Takuma; Itagaki, Ayako; Yamamoto, Hiroko; Seshima, Hiroshi; Kurashima, Naoki; Iimori, Soichiro; Naito, Shotaro; Sohara, Eisei; Uchida, Shinichi; Rai, Tatemitsu

2017-06-01

Fibrinogen is substantially reduced by most plasmapheresis modalities but retained in selective plasma exchange using Evacure EC-4A10 (EC-4A). Although EC-4A's fibrinogen sieving coefficient is 0, a session of selective plasma exchange reduced fibrinogen by approximately 19%. Here, we investigated sieving coefficient in five patients. When the mean processed plasma volume was 1.15 × plasma volume, the mean reduction of fibrinogen during selective plasma exchange was approximately 15%. Fibrinogen sieving coefficient was 0 when the processed plasma volume was 1.0 L, increasing to 0.07 when the processed plasma volume was 3.0 L, with a mean of 0.03 during selective plasma exchange. When fibrinogen sieving coefficient was 0, selective plasma exchange reduced fibrinogen by approximately 10%. Scanning electron microscopy images revealed internal fouling of EC-4A's hollow fiber membrane by substances such as fibrinogen fibrils. Thus, fibrinogen reduction by selective plasma exchange may be predominantly caused by membrane fouling rather than filtration. © 2017 International Society for Apheresis, Japanese Society for Apheresis, and Japanese Society for Dialysis Therapy.

Evaluation of conductive concrete for anti-static flooring applications

NASA Astrophysics Data System (ADS)

Yehia, Sherif; Qaddoumi, Nasser; Hassan, Mohamed; Swaked, Bassam

2015-04-01

Static electricity, exchange of electrons, and retention of charge between any two materials due to contact and separation are affected by the condition of the materials being nonconductive or insulated from ground. Several work environments, such as electronics industry, hospitals, offices, and computer rooms all require electro-static discharge (ESD) mitigation. Carpet Tile, Carpet Broadloom, Vinyl Tile, Vinyl sheet, Epoxy and Rubber are examples of existing flooring systems in the market. However, each system has its advantages and limitations. Conductive concrete is a relatively new material technology developed to achieve high electrical conductivity and high mechanical strength. The conductive concrete material can be an economical alternative for these ESD flooring systems. In this paper, the effectiveness of conductive concrete as an anti-static flooring system was evaluated. The initial results indicated that the proposed conductive concrete flooring and ground system met the acceptance criteria stated by ASTM F150.

Finite-size effects on the dynamic susceptibility of CoPhOMe single-chain molecular magnets in presence of a static magnetic field

NASA Astrophysics Data System (ADS)

Pini, M. G.; Rettori, A.; Bogani, L.; Lascialfari, A.; Mariani, M.; Caneschi, A.; Sessoli, R.

2011-09-01

The static and dynamic properties of the single-chain molecular magnet Co(hfac)2NITPhOMe (CoPhOMe) (hfac = hexafluoroacetylacetonate, NITPhOMe = 4'-methoxy-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) are investigated in the framework of the Ising model with Glauber dynamics, in order to take into account both the effect of an applied magnetic field and a finite size of the chains. For static fields of moderate intensity and short chain lengths, the approximation of a monoexponential decay of the magnetization fluctuations is found to be valid at low temperatures; for strong fields and long chains, a multiexponential decay should rather be assumed. The effect of an oscillating magnetic field, with intensity much smaller than that of the static one, is included in the theory in order to obtain the dynamic susceptibility χ(ω). We find that, for an open chain with N spins, χ(ω) can be written as a weighted sum of N frequency contributions, with a sum rule relating the frequency weights to the static susceptibility of the chain. Very good agreement is found between the theoretical dynamic susceptibility and the ac susceptibility measured in moderate static fields (Hdc≤2 kOe), where the approximation of a single dominating frequency for each segment length turns out to be valid. For static fields in this range, data for the relaxation time, τ versus Hdc, of the magnetization of CoPhOMe at low temperature are also qualitatively reproduced by theory, provided that finite-size effects are included.

Semilocal density functional obeying a strongly tightened bound for exchange

PubMed Central

Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn

2015-01-01

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb–Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew–Burke–Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules. PMID:25561554

Semilocal density functional obeying a strongly tightened bound for exchange.

PubMed

Sun, Jianwei; Perdew, John P; Ruzsinszky, Adrienn

2015-01-20

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb-Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic "meta-GGA made very simple" (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew-Burke-Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules.

Low-energy electron scattering from C{sub 4}H{sub 9}OH isomers

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

Bettega, M. H. F.; Winstead, C.; McKoy, V.

2010-12-15

We present differential, integral, and momentum-transfer cross sections for elastic scattering of low-energy electrons by three butanol isomers, isobutanol, t-butanol, and 2-butanol. Our results were calculated with the Schwinger multichannel method in the static-exchange plus polarization approximation for collision energies from 1 to 50 eV. The present results are compared with previous calculations and measurements for the remaining C{sub 4}H{sub 9}OH isomer, n-butanol [Khakoo et al., Phys. Rev. A 78, 062714 (2008)]. Distinctive behavior is observed in the differential cross sections at collision energies between 5 and 10 eV. In particular, whereas n-butanol exhibits an f-wave scattering pattern, the othermore » isomers exhibit d-wave behavior. A similar pattern is found in the related alkanes when comparing straight-chain versus branched isomers. We discuss the possible connection of this behavior to shape resonances that influence the scattering.« less

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions.

PubMed

Karasiev, Valentin V; Dufty, James W; Trickey, S B

2018-02-16

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free-energy functional accurate over a wide range of state conditions. Unlike the ground-state case, no such functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free-energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Its accuracy in the warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated T. Pressure shifts for hot electrons in compressed static fcc Al and for low-density Al demonstrate the combined magnitude of thermal and gradient effects handled well by this functional over a wide T range.

Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: experiment and theory.

PubMed

Alagia, Michele; Baldacchini, Chiara; Betti, Maria Grazia; Bussolotti, Fabio; Carravetta, Vincenzo; Ekström, Ulf; Mariani, Carlo; Stranges, Stefano

2005-03-22

The C K-edge photoabsorption and 1s core-level photoemission of pentacene (C22H14) free molecules are experimentally measured, and calculated by self-consistent-field and static-exchange approximation ab initio methods. Six nonequivalent C atoms present in the molecule contribute to the C 1s photoemission spectrum. The complex near-edge structures of the carbon K-edge absorption spectrum present two main groups of discrete transitions between 283 and 288 eV photon energy, due to absorption to pi* virtual orbitals, and broader structures at higher energy, involving sigma* virtual orbitals. The sharp absorption structures to the pi* empty orbitals lay well below the thresholds for the C 1s ionizations, caused by strong excitonic and localization effects. We can definitely explain the C K-edge absorption spectrum as due to both final (virtual) and initial (core) orbital effects, mainly involving excitations to the two lowest-unoccupied molecular orbitals of pi* symmetry, from the six chemically shifted C 1s core orbitals.

Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: Experiment and theory

NASA Astrophysics Data System (ADS)

Alagia, Michele; Baldacchini, Chiara; Betti, Maria Grazia; Bussolotti, Fabio; Carravetta, Vincenzo; Ekström, Ulf; Mariani, Carlo; Stranges, Stefano

2005-03-01

The C K-edge photoabsorption and 1s core-level photoemission of pentacene (C22H14) free molecules are experimentally measured, and calculated by self-consistent-field and static-exchange approximation ab initio methods. Six nonequivalent C atoms present in the molecule contribute to the C 1s photoemission spectrum. The complex near-edge structures of the carbon K-edge absorption spectrum present two main groups of discrete transitions between 283 and 288eV photon energy, due to absorption to π* virtual orbitals, and broader structures at higher energy, involving σ* virtual orbitals. The sharp absorption structures to the π* empty orbitals lay well below the thresholds for the C 1s ionizations, caused by strong excitonic and localization effects. We can definitely explain the C K-edge absorption spectrum as due to both final (virtual) and initial (core) orbital effects, mainly involving excitations to the two lowest-unoccupied molecular orbitals of π* symmetry, from the six chemically shifted C 1s core orbitals.

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

NASA Astrophysics Data System (ADS)

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

2018-02-01

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (X C ) free-energy functional accurate over a wide range of state conditions. Unlike the ground-state case, no such functional exists. We remedy that with systematic construction of a generalized gradient approximation X C free-energy functional based on rigorous constraints, including the free-energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T , high-T , and homogeneous electron gas limits. Its accuracy in the warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated T . Pressure shifts for hot electrons in compressed static fcc Al and for low-density Al demonstrate the combined magnitude of thermal and gradient effects handled well by this functional over a wide T range.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Thermodynamic properties and static structure factor for a Yukawa fluid in the mean spherical approximation.

PubMed

Montes-Perez, J; Cruz-Vera, A; Herrera, J N

2011-12-01

This work presents the full analytic expressions for the thermodynamic properties and the static structure factor for a hard sphere plus 1-Yukawa fluid within the mean spherical approximation. To obtain these properties of the fluid type Yukawa analytically it was necessary to solve an equation of fourth order for the scaling parameter on a large scale. The physical root of this equation was determined by imposing physical conditions. The results of this work are obtained from seminal papers of Blum and Høye. We show that is not necessary the use the series expansion to solve the equation for the scaling parameter. We applied our theoretical result to find the thermodynamic and the static structure factor for krypton. Our results are in good agreement with those obtained in an experimental form or by simulation using the Monte Carlo method.

The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

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

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-01-15

The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities,more » such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics.« less

Exchange of rotor components in functioning bacterial flagellar motor

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

Fukuoka, Hajime; Inoue, Yuichi; Graduate School of Life Sciences, Tohoku University, Aoba-ku, Sendai 980-8577

2010-03-26

The bacterial flagellar motor is a rotary motor driven by the electrochemical potential of a coupling ion. The interaction between a rotor and stator units is thought to generate torque. The overall structure of flagellar motor has been thought to be static, however, it was recently proved that stators are exchanged in a rotating motor. Understanding the dynamics of rotor components in functioning motor is important for the clarifying of working mechanism of bacterial flagellar motor. In this study, we focused on the dynamics and the turnover of rotor components in a functioning flagellar motor. Expression systems for GFP-FliN, FliM-GFP,more » and GFP-FliG were constructed, and each GFP-fusion was functionally incorporated into the flagellar motor. To investigate whether the rotor components are exchanged in a rotating motor, we performed fluorescence recovery after photobleaching experiments using total internal reflection fluorescence microscopy. After photobleaching, in a tethered cell producing GFP-FliN or FliM-GFP, the recovery of fluorescence at the rotational center was observed. However, in a cell producing GFP-FliG, no recovery of fluorescence was observed. The transition phase of fluorescence intensity after full or partially photobleaching allowed the turnover of FliN subunits to be calculated as 0.0007 s{sup -1}, meaning that FliN would be exchanged in tens of minutes. These novel findings indicate that a bacterial flagellar motor is not a static structure even in functioning state. This is the first report for the exchange of rotor components in a functioning bacterial flagellar motor.« less

Detection of stratosphere troposphere exchange in cut-off low systems

NASA Technical Reports Server (NTRS)

Price, Jeremy D.; Vaughan, Geraint

1994-01-01

The Aberystwyth MST radar has been used as part of the TOASTE program to study the structure of the tropopause in cut-off-low system with an aim to identifying regions where stratosphere-troposphere exchange are taking place. Theory predicts that the vertical gradient in reflected power is proportional to the static stability of the reflecting region, and should therefore resolve tropopause structure. Comparisons of MST power profiles with radiosonde data are presented and show good agreement, revealing regions of indefinite tropopauses, where stratosphere-troposphere exchange is thought to take place. The continuous nature of MST data allows an estimation of the size of these regions.

Radar cross section models for limited aspect angle windows

NASA Astrophysics Data System (ADS)

Robinson, Mark C.

1992-12-01

This thesis presents a method for building Radar Cross Section (RCS) models of aircraft based on static data taken from limited aspect angle windows. These models statistically characterize static RCS. This is done to show that a limited number of samples can be used to effectively characterize static aircraft RCS. The optimum models are determined by performing both a Kolmogorov and a Chi-Square goodness-of-fit test comparing the static RCS data with a variety of probability density functions (pdf) that are known to be effective at approximating the static RCS of aircraft. The optimum parameter estimator is also determined by the goodness of-fit tests if there is a difference in pdf parameters obtained by the Maximum Likelihood Estimator (MLE) and the Method of Moments (MoM) estimators.

Conformer lifetimes of ethyl cyanoformate from exchange-averaged rotational spectra.

PubMed

True, Nancy S

2009-06-25

Ethyl cyanoformate exists as a mixture of two conformers but displays three R-branch a-type band series in its rotational spectrum. Simulations with population fractions 0.37 at 210 K and 0.70 at 297 K undergoing conformer exchange with average conformer lifetimes, , shorter than approximately 40 ps at approximately 210 K and shorter than approximately 37 ps at 297 K reproduce the experimental spectra between 26.5 and 38 GHz, the exchanging species accounting for the third set of bands. The upper-limit 's are 1 order of magnitude longer than RRKM theory predictions and the population fractions are consistent with the total population with energy above 700 cm(-1), approximately twice the conformer interconversion barrier height. Model calculations indicate that extensive K-sublevel mixing in individual molecular eigenstates can produce the large population and the narrow distribution of the rotational-constant sum, B + C, consistent with the observed exchange-averaged band series.

The constraint method: A new finite element technique. [applied to static and dynamic loads on plates

NASA Technical Reports Server (NTRS)

Tsai, C.; Szabo, B. A.

1973-01-01

An approch to the finite element method which utilizes families of conforming finite elements based on complete polynomials is presented. Finite element approximations based on this method converge with respect to progressively reduced element sizes as well as with respect to progressively increasing orders of approximation. Numerical results of static and dynamic applications of plates are presented to demonstrate the efficiency of the method. Comparisons are made with plate elements in NASTRAN and the high-precision plate element developed by Cowper and his co-workers. Some considerations are given to implementation of the constraint method into general purpose computer programs such as NASTRAN.

Spectroscopic study of carbaryl sorption on smectite from aqueous suspension.

PubMed

de Oliveira, Maurilio Fernandes; Johnston, Cliff T; Premachandra, G S; Teppen, Brian J; Li, Hui; Laird, David A; Zhu, Dongqiang; Boyd, Stephen A

2005-12-01

Sorption of carbaryl (1-naphthyl-N-methyl-carbamate) from aqueous suspension to smectite was studied using Fourier transform infrared (FTIR), high-performance liquid chromatography (HPLC) (for batch sorption), and quantum chemical methods. The amount of carbaryl sorbed was strongly dependent on the surface-charge density of the smectite with more sorption occurring on the two "low" surface-charge density smectites (SHCa-1 and SWy-2) compared to that of the high surface-charge SAz-1 smectite. In addition, the amount of carbaryl sorbed was strongly dependent on the nature of the exchangeable cation and followed the order of Ba approximately Cs approximately Ca > Mg approximately K > Na approximately Li for SWy-2. A similartrend was found for hectorite (SHCa-1) of Cs > Ba > Ca > K approximately Mg > Na approximately Li. Using the shift of the carbonyl stretching band as an indicator of the strength of interaction between carbaryl and the exchangeable cation, the observed order was Mg > Ca > Ba approximately K > Na > Cs. The position of the carbonyl stretching band shifted to lower wavenumbers with increasing ionic potential of the exchangeable cation. Density functional theory predicted a cation-induced lengthening of the C=O bond, resulting from the carbonyl group interacting directly with the exchangeable cation in support of the spectroscopic observations. Further evidence was provided by a concomitant shift in the opposite direction by several vibrational bands in the 1355-1375 cm(-1) region assigned to stretching bands of the carbamate N-Ccarbonyl and Oether-Ccarbonyl bonds. These data indicate that carbaryl sorption is due, in part, to site-specific interactions between the carbamate functional group and exchangeable cations, as evidenced by the FTIR data. However, these data suggest that hydrophobic interactions also contribute to the overall amount of carbaryl sorbed. For example, the FTIR data indicated thatthe weakest interaction occurred when Cs+ was the exchangeable cation. In contrast, the highest amount of carbaryl sorption was observed on Cs-exchanged smectite. Of all the cations studied, Cs has the lowest enthalpy of hydration. It is suggested that this low hydration energy provides the carbaryl with greater access to the hydrophobic regions of the siloxane surface.

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

PubMed

Lao, Ka Un; Herbert, John M

2012-03-22

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading to one-dimensional potential curves that become attractive rather than repulsive at short intermolecular separations. A scaling equation for (E(exch-ind)((30))), based on an exact formula for the first-order exchange correction, is introduced to approximate exchange effects beyond the SEA, and qualitatively correct potential energy curves that include third-order induction are thereby obtained. For induction-dominated systems, our results indicate that a "hybrid" SAPT approach, in which a dimer Hartree-Fock calculation is performed in order to obtain a correction for higher-order induction, is necessary not only to obtain quantitative binding energies but also to obtain qualitatively correct potential energy surfaces. These results underscore the need to develop higher-order exchange-induction formulas that go beyond the SEA. © 2012 American Chemical Society

Electron heating in the laser and static electric and magnetic fields

NASA Astrophysics Data System (ADS)

Zhang, Yanzeng; Krasheninnikov, S. I.

2018-01-01

A 2D slab approximation of the interactions of electrons with intense linearly polarized laser radiation and static electric and magnetic fields is widely used for both numerical simulations and simplified semi-analytical models. It is shown that in this case, electron dynamics can be conveniently described in the framework of the 3/2 dimensional Hamiltonian approach. The electron acceleration beyond a standard ponderomotive scaling, caused by the synergistic effects of the laser and static electro-magnetic fields, is due to an onset of stochastic electron motion.

Ground state energy of electrons in a static point-ion lattice

NASA Technical Reports Server (NTRS)

Styer, D. F.; Ashcroft, N. W.

1983-01-01

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

NASA Astrophysics Data System (ADS)

Erhard, Jannis; Bleiziffer, Patrick; Görling, Andreas

2016-09-01

A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation. The new methods exhibit a better scaling of the computational effort with the system size than rivaling wave-function-based electronic structure methods. Moreover, the new methods do not suffer from the problem of singularities in response functions plaguing previous ACFD methods and therefore are applicable to any type of electronic system.

Using nonlinear ac electrokinetics vortex flow to enhance catalytic activities of sol-gel encapsulated trypsin in microfluidic devices.

PubMed

Wang, Shau-Chun; Chen, Hsiao-Ping; Lai, Yi-Wen; Chau, Lai-Kwan; Chuang, Yu-Chun; Chen, Yi-Jie

2007-09-04

A novel microstirring strategy is applied to accelerate the digestion rate of the substrate N(alpha)-benzoyl-L-arginine-4-nitroanilide (L-BAPA) catalyzed by sol-gel encapsulated trypsin. We use an ac nonlinear electrokinetic vortex flow to stir the solution in a microfluidic reaction chamber to reduce the diffusion length between the immobilized enzyme and substrate in the solution. High-intensity nonlinear electroosmotic microvortices, with angular speeds in excess of 1 cms, are generated around a small ( approximately 1.2 mm) conductive ion exchange granule when ac electric fields (133 Vcm) are applied across a miniature chamber smaller than 10 mul. Coupling between these microvortices and the on-and-off electrophoretic motion of the granule in low frequency (0.1 Hz) ac fields produces chaotic stream lines to stir substrate molecules sufficiently. We demonstrate that, within a 5-min digestion period, the catalytic reaction rate of immobilized trypsin increases almost 30-fold with adequate reproducibility (15%) due to sufficient stirring action through the introduction of the nonlinear electrokinetic vortices. In contrast, low-frequency ac electroosmotic flow without the granule, provides limited stirring action and increases the reaction rate approximately ninefold with barely acceptable reproducibility (30%). Dye molecules are used to characterize the increases in solute diffusivity in the reaction reservoir in which sol-gel particles are placed, with and without the presence of granule, and compared with the static case. The solute diffusivity enhancement data show respective increases of approximately 30 and approximately 8 times, with and without the presence of granule. These numbers are consistent with the ratios of the enhanced reaction rate.

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

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

Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

2003-06-01

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.

Building energy simulation coupled with CFD for indoor environment: A critical review and recent applications

DOE PAGES

Tian, Wei; Han, Xu; Zuo, Wangda; ...

2018-01-31

This paper presents a comprehensive review of the open literature on motivations, methods and applications of linking stratified airflow simulation to building energy simulation (BES). First, we reviewed the motivations for coupling prediction models for building energy and indoor environment. This review classified various exchanged data in different applications as interface data and state data, and found that choosing different data sets may lead to varying performance of stability, convergence, and speed for the co-simulation. Second, our review shows that an external coupling scheme is substantially more popular in implementations of co-simulation than an internal coupling scheme. The external couplingmore » is shown to be generally faster in computational speed, as well as easier to implement, maintain and expand than the internal coupling. Third, the external coupling can be carried out in different data synchronization schemes, including static coupling and dynamic coupling. In comparison, the static coupling that performs data exchange only once is computationally faster and more stable than the dynamic coupling. However, concerning accuracy, the dynamic coupling that requires multiple times of data exchange is more accurate than the static coupling. Furthermore, the review identified that the implementation of the external coupling can be achieved through customized interfaces, middleware, and standard interfaces. The customized interface is straightforward but may be limited to a specific coupling application. The middleware is versatile and user-friendly but usually limited in data synchronization schemes. The standard interface is versatile and promising, but may be difficult to implement. Current applications of the co-simulation are mainly energy performance evaluation and control studies. Finally, we discussed the limitations of the current research and provided an overview for future research.« less

A novel axial-stress bioreactor system combined with a substance exchanger for tissue engineering of 3D constructs.

PubMed

Li, Song-Tao; Liu, Yong; Zhou, Qiang; Lue, Ren-Fa; Song, Lei; Dong, Shi-Wu; Guo, Ping; Kopjar, Branko

2014-03-01

This study introduced a prototype of an axial-stress bioreactor system that supports long-term growth and development of engineered tissues. The main features of this bioreactor are an integrated substance exchanger and feedback control of pH and PO₂. A 21-day study was conducted to validate the system's ability to maintain a stable environment, while remaining sterile. Our results showed that the pH, PO₂, and nutrient (glucose) remained balanced at appropriate levels, while metabolic waste (lactic acid) was removed. No bacteria or fungi were detected in the system or tissue; thus, demonstrating that it was sterile. These data indicate the bioreactor's strong potential for long-term tissue culture. To explore this idea, the effect of dynamic culture, including cyclic compression and automatic substance exchange, on mouse bone-marrow mesenchymal stem cells (BMSCs) seeded in decalcified bone matrix was studied using the bioreactor prototype. Histological sections of the engineered tissues showed higher cell densities in scaffolds in dynamic culture compared to those in static culture, while cell cycle analysis showed that dynamic culture promoted BMSC proliferation (proliferation index, PI=34.02±1.77) more effectively than static culture (PI=26.66±1.81). The results from a methyl thiazolyl tetrazolium assay were consistent with the loading experimental data. Furthermore, elevated alkaline phosphatase activity and calcium content were observed in dynamic condition compared to static culture. In conclusion, this bioreactor system supplies a method of modulating the pH and PO₂ in defined ranges with only small fluctuations; it can be used as a physiological or pathological analog. Automatic control of the environment is a practical solution for long-term, steady-state culture for future commercialization.

Building energy simulation coupled with CFD for indoor environment: A critical review and recent applications

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

Tian, Wei; Han, Xu; Zuo, Wangda

This paper presents a comprehensive review of the open literature on motivations, methods and applications of linking stratified airflow simulation to building energy simulation (BES). First, we reviewed the motivations for coupling prediction models for building energy and indoor environment. This review classified various exchanged data in different applications as interface data and state data, and found that choosing different data sets may lead to varying performance of stability, convergence, and speed for the co-simulation. Second, our review shows that an external coupling scheme is substantially more popular in implementations of co-simulation than an internal coupling scheme. The external couplingmore » is shown to be generally faster in computational speed, as well as easier to implement, maintain and expand than the internal coupling. Third, the external coupling can be carried out in different data synchronization schemes, including static coupling and dynamic coupling. In comparison, the static coupling that performs data exchange only once is computationally faster and more stable than the dynamic coupling. However, concerning accuracy, the dynamic coupling that requires multiple times of data exchange is more accurate than the static coupling. Furthermore, the review identified that the implementation of the external coupling can be achieved through customized interfaces, middleware, and standard interfaces. The customized interface is straightforward but may be limited to a specific coupling application. The middleware is versatile and user-friendly but usually limited in data synchronization schemes. The standard interface is versatile and promising, but may be difficult to implement. Current applications of the co-simulation are mainly energy performance evaluation and control studies. Finally, we discussed the limitations of the current research and provided an overview for future research.« less

Effect of magnetism and atomic order on static atomic displacements in the Invar alloy Fe-27 at.% Pt

NASA Astrophysics Data System (ADS)

Sax, C. R.; Schönfeld, B.; Ruban, A. V.

2015-08-01

Fe-27 at.% Pt was aged at 1123 K and quenched to room temperature (RT) to set up a state of thermal equilibrium. The local atomic arrangement was studied by diffuse x-ray scattering above (at 427 K) and below (at RT) the Curie temperature as well as at RT under a saturating magnetic field. The separated short-range order scattering remained unchanged for all three states, with maxima at 100 positions. Effective pair interaction parameters determined by the inverse Monte Carlo method gave an order-disorder transition temperature of about 1088 K, close to direct experimental findings. The species-dependent static atomic displacements for the first two shells show large differences, with a strong increase in magnitude from the state at 427 K over RT to the state under saturating magnetic field. This outcome is in agreement with an increase in atomic volume of Fe with increasing local magnetic moment. Electronic-structure calculations closely reproduce the values for the static atomic displacements in the ferromagnetic state, and predict their dependence on the atomic configuration. They also reveal a strong dependence of the magnetic exchange interactions in Fe-Pt on the atomic configuration state and lattice parameter. In particular, the increase of the Curie temperature in a random state relative to that in the ordered one is demonstrated to be related to the corresponding change of the magnetic exchange interactions due to the different local atomic chemical environment. There exists a similar strong concentration dependence of the chemical interactions as in the case of magnetic exchange interactions. Theoretical effective interactions for Fe-27 at.% Pt alloy are in good agreement with experimental results, and they also reproduce well the L1 2-A1 transition temperature.

The Use of Interactive Computer Animations Based on POE as a Presentation Tool in Primary Science Teaching

NASA Astrophysics Data System (ADS)

Akpınar, Ercan

2014-08-01

This study investigates the effects of using interactive computer animations based on predict-observe-explain (POE) as a presentation tool on primary school students' understanding of the static electricity concepts. A quasi-experimental pre-test/post-test control group design was utilized in this study. The experiment group consisted of 30 students, and the control group of 27 students. The control group received normal instruction in which the teacher provided instruction by means of lecture, discussion and homework. Whereas in the experiment group, dynamic and interactive animations based on POE were used as a presentation tool. Data collection tools used in the study were static electricity concept test and open-ended questions. The static electricity concept test was used as pre-test before the implementation, as post-test at the end of the implementation and as delay test approximately 6 weeks after the implementation. Open-ended questions were used at the end of the implementation and approximately 6 weeks after the implementation. Results indicated that the interactive animations used as presentation tools were more effective on the students' understanding of static electricity concepts compared to normal instruction.

Performance characteristics of axisymmetric convergent-divergent exhaust nozzles with longitudinal slots in the divergent

NASA Technical Reports Server (NTRS)

Leavitt, L. D.; Bangert, L. S.

1982-01-01

An investigation was conducted in the Langley 16 foot Transonic Tunnel and in the static test facility of that tunnel to determine the effects of divergent flap ventilation of an axisymmetric nozzle on nozzle internal (static) and wind on performance. Tests were conducted at 0 deg angle of attack at static conditions and at Mach numbers from 0.6 to 1.2. Ratios of jet total pressure to free stream static pressure were varied from 1.0 (jet off) to approximately 14.0 depending on Mach number. The results of this study indicate that divergent flap ventilation generally provided large performance benefits at overexpanded nozzle conditions and performance reductions at underexpanded nozzle conditions when compared to the baseline (unventilated) nozzles. Ventilation also reduced the peak static and wind on performance levels.

[Determination of net exchange of CO2 between paddy fields and atmosphere with static poaque-chamber-based measurements].

PubMed

Zheng, Xunhua; Xu, Zhongjun; Wang, Yuesi; Han, Shenghui; Huang, Yao; Cai, Zucong; Zhu, Jianguo

2002-10-01

We firstly introduced the method for determining the net ecosystem exchange fluxes of CO2 (NEE) between croplands and atmosphere, based on field measurements using static opaquechamber/gas chromatography methods was introduced, and the application of this method in the FACE (free-air CO2 enrichment) study to examine the effects of elevated CO2 on the NEE over a typical paddy ecosystem was carried out, because of lacking in observation data for some necessary parameters, e.g., dark maintenance respiration coefficient, only the minimum value of NEE (NEEmin) was calculated based on opaque-chamber measurements. The NEEmin data indicate that CO2 elevated by 200 +/- 40 mumol.mol-1 significantly increased the ecosystem uptake of atmospheric CO2 by a factor ca. 3. To accurately determine the NEE based on opaquechamber measurements, dark maintenance respiration coefficient, above-ground biomass and root: shoot, i.e. R:S, ratio of root to shoot should be observed over the whole growing season.

Magnetic structure and excitation spectrum of the hyperhoneycomb Kitaev magnet β -Li2IrO3

NASA Astrophysics Data System (ADS)

Ducatman, Samuel; Rousochatzakis, Ioannis; Perkins, Natalia B.

2018-03-01

We present a theoretical study of the static and dynamical properties of the three-dimensional, hyperhoneycomb Kitaev magnet β -Li2IrO3 . We argue that the observed incommensurate order can be understood in terms of a long-wavelength twisting of a nearby commensurate period-3 state, with the same key qualitatively features. The period-3 state shows very different structure when either the Kitaev interaction K or the off-diagonal exchange anisotropy Γ is dominant. A comparison of the associated static spin structure factors with reported scattering experiments in zero and finite fields gives strong evidence that β -Li2IrO3 lies in the regime of dominant Kitaev coupling, and that the Heisenberg exchange J is much weaker than both K and Γ . Our predictions for the magnon excitation spectra, the dynamical spin structure factors, and their polarization dependence provide additional distinctive fingerprints that can be checked experimentally.

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

PubMed

Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

2015-04-21

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

Compliance of the respiratory system in newborn infants pre- and postsurfactant replacement therapy.

PubMed

Kelly, E; Bryan, H; Possmayer, F; Frndova, H; Bryan, C

1993-04-01

Surfactant administration causes a rapid and dramatic improvement in gas exchange, but paradoxically, studies have failed to show an improvement in the mechanical properties of the lung. We have measured dynamic and static (passive flow-volume technique) compliance before and after a single dose of bovine lipid extract surfactant in 22 premature infants with RDS. This had no effect on the measured dynamic compliance. In contrast, surfactant significantly increased static compliance from 0.41 +/- 0.02 to 0.55 +/- 0.04 mL/cm H2O/kg. This improvement was the result of a substantial recruitment of lung volume after surfactant administration. This led us to reduce ventilator pressures, which produced an increase in both dynamic and static compliance, but did not recruit additional volume. We conclude that surfactant causes a substantial increase in static compliance due to volume recruitment, which is consistent with reports of increase in the measured FRC. However, despite this improvement, the compliance is still below our normal range.

Regulation of protein multipoint adsorption on ion-exchange adsorbent and its application to the purification of macromolecules.

PubMed

Huang, Yongdong; Bi, Jingxiu; Zhao, Lan; Ma, Guanghui; Su, Zhiguo

2010-12-01

Ion-exchange chromatography (IEC) using commercial ionic absorbents is a widely used technique for protein purification. Protein adsorption onto ion-exchange adsorbents often involves a multipoint adsorption. In IEC of multimeric proteins or "soft" proteins, the intense multipoint binding would make the further desorption difficult, even lead to the destruction of protein structure and the loss of its biological activity. In this paper, DEAE Sepharose FF adsorbents with controllable ligand densities from 0.020 to 0.183 mmol/ml were synthesized, and then the effect of ligand density on the static ion-exchange adsorption of bovine serum albumin (BSA) onto DEAE Sepharose FF was studied by batch adsorption technique. Steric mass-action (SMA) model was employed to analyze the static adsorption behavior. The results showed that the SMA model parameters, equilibrium constant (K(a)), characteristic number of binding sites (υ) and steric factor (σ), increased gradually with ligand density. Thus, it was feasible to regulate BSA multipoint adsorption by modulating the ligand density of ion-exchange adsorbent. Furthermore, IEC of hepatitis B surface antigen (HBsAg) using DEAE Sepharose FF adsorbents with different ligand densities was carried out, and the activity recovery of HBsAg was improved from 42% to 67% when the ligand density was decreased from 0.183 to 0.020 mmol/ml. Taking the activity recovery of HBsAg, the purification factor and the binding capacity into account, DEAE Sepharose FF with a ligand density of 0.041 mmol/ml was most effective for the purification of HBsAg. Such a strategy may also be beneficial for the purification of macromolecules and multimeric proteins. Copyright © 2010 Elsevier Inc. All rights reserved.

Exchange-driven growth.

PubMed

Ben-Naim, E; Krapivsky, P L

2003-09-01

We study a class of growth processes in which clusters evolve via exchange of particles. We show that depending on the rate of exchange there are three possibilities: (I) Growth-clusters grow indefinitely, (II) gelation-all mass is transformed into an infinite gel in a finite time, and (III) instant gelation. In regimes I and II, the cluster size distribution attains a self-similar form. The large size tail of the scaling distribution is Phi(x) approximately exp(-x(2-nu)), where nu is a homogeneity degree of the rate of exchange. At the borderline case nu=2, the distribution exhibits a generic algebraic tail, Phi(x) approximately x(-5). In regime III, the gel nucleates immediately and consumes the entire system. For finite systems, the gelation time vanishes logarithmically, T approximately [lnN](-(nu-2)), in the large system size limit N--> infinity. The theory is applied to coarsening in the infinite range Ising-Kawasaki model and in electrostatically driven granular layers.

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

Campione, Salvatore; Warne, Larry K.; Basilio, Lorena I.

In this paper we develop a fully-retarded, dipole approximation model to estimate the effective polarizabilities of a dimer made of dielectric resonators. They are computed from the polarizabilities of the two resonators composing the dimer. We analyze the situation of full-cubes as well as split-cubes, which have been shown to exhibit overlapping electric and magnetic resonances. We compare the effective dimer polarizabilities to ones retrieved via full-wave simulations as well as ones computed via a quasi-static, dipole approximation. We observe good agreement between the fully-retarded solution and the full-wave results, whereas the quasi-static approximation is less accurate for the problemmore » at hand. The developed model can be used to predict the electric and magnetic resonances of a dimer under parallel or orthogonal (to the dimer axis) excitation. This is particularly helpful when interested in locating frequencies at which the dimer will emit directional radiation.« less

Static Thrust and Power Characteristics of Six Full-Scale Propellers

NASA Technical Reports Server (NTRS)

Hartman, Erwin P; Biermann, David

1940-01-01

Static thrust and power measurements were made of six full-scale propellers. The propellers were mounted in front of a liquid-cooled-engine nacelle and were tested at 15 different blade angles in the range from -7 1/2 degrees to 35 degrees at 0.75r. The test rig was located outdoors and the tests were made under conditions of approximately zero wind velocity.

High temporal resolution ecosystem CH4, CO2 and H2O flux data measured with a novel chamber technique

NASA Astrophysics Data System (ADS)

Steenberg Larsen, Klaus; Riis Christiansen, Jesper

2016-04-01

Soil-atmosphere exchange of greenhouse gases (GHGs) is commonly measured with closed static chambers (Pihlatie et al., 2013) with off-site gas chromatographic (GC) analysis for CH4 and N2O. Static chambers are widely used to observe in detail the effect of experimental manipulations, like climate change experiments, on GHG exchange (e.g. Carter et al., 2012). However, the low sensitivity of GC systems necessitates long measurement times and manual sampling, which increases the disturbance of the exchange of GHGs and leads to potential underestimation of fluxes (Christiansen et al., 2011; Creelman et al., 2013). The recent emergence of field proof infrared lasers using cavity ring-down spectroscopy (CRDS) have increased frequency and precision of concentration measurements and enabled better estimates of GHG fluxes (Christiansen et al., 2015) due to shorter chamber enclosure times. This minimizes the negative impact of the chamber enclosure on the soil-atmosphere gas exchange rate. Secondly, an integral aspect of understanding GHG exchange in terrestrial ecosystem is to achieve high temporal coverage. This is needed to capture the often dynamic behavior where fluxes can change rapidly over the course of days or even a few hours in response to e.g. rain events. Consequently, low temporal coverage in measurements of GHG exchange have in many past investigations led to highly uncertain annual budgets which severely limits our understanding of the ecosystem processes interacting with the climate system through GHG exchange. Real-time field measurements at high temporal resolution are needed to obtain a much more detailed understanding of the processes governing ecosystem CH4 exchange as well as for better predicting the effects of climate and environmental changes. We combined a state-of-the-art field applicable CH4 sensor (Los Gatos UGGA) with a newly developed ecosystem-level automatic chamber controlled by a LI-COR 8100/8150 system. The chamber is capable of switching automatically between transparent and darkened mode enabling for separation of light-sensitive and light-indifferent processes in chambers. In a pilot study we measured hourly fluxes of CO2, H2O and CH4 continuously for two weeks in Danish Calluna vulgaris (common heather) heathland (Larsen et al. 2011). We will present an analysis of the novel, high-frequency data of CH4 fluxes under light and dark conditions, assess the advantages and limitations of the experimental setup and recommend future improvements of the technology involved. References: Carter, M.S., Larsen, K.S., et al. 2012. Synthesizing greenhouse gas fluxes across nine European peatlands and shrublands: responses to climatic and environmental changes. Biogeosciences 3739-3755. Christiansen, J.R., Korhonen, J.F.J., et al. 2011. Assessing the effects of chamber placement, manual sampling and headspace mixing on CH4 fluxes in a laboratory experiment. Plant and Soil 343, 171-185. Christiansen, J.R., Outhwaite, J., et al. 2015. Comparison of CO2, CH4 and N2O soil-atmosphere exchange measured in static chambers with cavity ring-down spectroscopy and gas chromatography. Agricultural and Forest Meteorology 211-212, 48-57. Creelman, C., Nickerson, N., Risk, D., 2013. Quantifying Lateral Diffusion Error in Soil Carbon Dioxide Respiration Estimates using Numerical Modeling. Soil Science Society of America Journal 77, 699-708. Larsen, K.S., Andresen, L.C., et al. 2011. Reduced N cycling in response to elevated CO2, warming, and drought in a Danish heathland: Synthesizing results of the CLIMAITE project after two years of treatments. Global Change Biology 17, 1884-1899. Pihlatie, M.K., Christiansen, J.R., et al. 2013. Comparison of static chambers to measure CH4 emissions from soils. Agricultural and Forest Meteorology 171-172, 124-136.

Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Kananenka, Alexei A.; Staroverov, Viktor N.

2013-07-01

We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective potential (OEP) and, when used as an approximation to the OEP, is vastly better than all existing models. Using our method one can obtain unambiguous, nearly exact OEPs for any reasonable finite one-electron basis set at the same low cost as the Krieger-Li-Iafrate and Becke-Johnson potentials. For all practical purposes, this solves the long-standing problem of black-box construction of OEPs in exact-exchange calculations.

Measurement of volatile organic compounds inside automobiles.

PubMed

Fedoruk, Marion J; Kerger, Brent D

2003-01-01

The objective of the current study was to evaluate the types and concentrations of volatile organic compounds (VOCs) in the passenger cabin of selected sedan automobiles under static (parked, unventilated) and specified conditions of operation (i.e., driving the vehicle using air conditioning alone, vent mode alone, or driver's window half open). Data were collected on five different passenger sedan vehicles from three major automobile manufacturers. Airborne concentrations were assessed using 90-min time-weighted average (TWA) samples under U.S. Environmental Protection Agency (USEPA) Method IP-1B to assess individual VOC compounds and total VOCs (TVOCs) calibrated to toluene. Static vehicle testing demonstrated TVOC levels of approximately 400-800 microg/m(3) at warm interior vehicle temperatures (approximately 80 degrees F), whereas TVOCs at least fivefold higher were observed under extreme heat conditions (e.g., up to 145 degrees F). The profile of most prevalent individual VOC compounds varied considerably according to vehicle brand, age, and interior temperature tested, with predominant compounds including styrene, toluene, and 8- to 12-carbon VOCs. TVOC levels under varied operating conditions (and ventilation) were generally four- to eightfold lower (at approximately 50-160 microg/m(3)) than the static vehicle measurements under warm conditions, with the lowest measured levels generally observed in the trials with the driver's window half open. These data indicate that while relatively high concentrations of certain VOCs can be measured inside static vehicles under extreme heat conditions, normal modes of operation rapidly reduce the inside-vehicle VOC concentrations even when the air conditioning is set on recirculation mode.

Ozone exposure and stomatal sluggishness in different plant physiognomic classes

Treesearch

E. Paoletti; N.E. Grulke

2010-01-01

Gas exchange responses to static and variable light were tested in three species: snap bean (Phaseolus vulgaris, two cultivars), California black oak (Quercus kelloggii), and blue oak (Q. douglasii). The effects of 1-month (snap beans) and 2-month (oaks) O3 (ozone) exposure (70&...

An approximation of herd effect due to vaccinating children against seasonal influenza - a potential solution to the incorporation of indirect effects into static models.

PubMed

Van Vlaenderen, Ilse; Van Bellinghen, Laure-Anne; Meier, Genevieve; Nautrup, Barbara Poulsen

2013-01-22

Indirect herd effect from vaccination of children offers potential for improving the effectiveness of influenza prevention in the remaining unvaccinated population. Static models used in cost-effectiveness analyses cannot dynamically capture herd effects. The objective of this study was to develop a methodology to allow herd effect associated with vaccinating children against seasonal influenza to be incorporated into static models evaluating the cost-effectiveness of influenza vaccination. Two previously published linear equations for approximation of herd effects in general were compared with the results of a structured literature review undertaken using PubMed searches to identify data on herd effects specific to influenza vaccination. A linear function was fitted to point estimates from the literature using the sum of squared residuals. The literature review identified 21 publications on 20 studies for inclusion. Six studies provided data on a mathematical relationship between effective vaccine coverage in subgroups and reduction of influenza infection in a larger unvaccinated population. These supported a linear relationship when effective vaccine coverage in a subgroup population was between 20% and 80%. Three studies evaluating herd effect at a community level, specifically induced by vaccinating children, provided point estimates for fitting linear equations. The fitted linear equation for herd protection in the target population for vaccination (children) was slightly less conservative than a previously published equation for herd effects in general. The fitted linear equation for herd protection in the non-target population was considerably less conservative than the previously published equation. This method of approximating herd effect requires simple adjustments to the annual baseline risk of influenza in static models: (1) for the age group targeted by the childhood vaccination strategy (i.e. children); and (2) for other age groups not targeted (e.g. adults and/or elderly). Two approximations provide a linear relationship between effective coverage and reduction in the risk of infection. The first is a conservative approximation, recommended as a base-case for cost-effectiveness evaluations. The second, fitted to data extracted from a structured literature review, provides a less conservative estimate of herd effect, recommended for sensitivity analyses.

Extensions to the Dynamic Aerospace Vehicle Exchange Markup Language

NASA Technical Reports Server (NTRS)

Brian, Geoffrey J.; Jackson, E. Bruce

2011-01-01

The Dynamic Aerospace Vehicle Exchange Markup Language (DAVE-ML) is a syntactical language for exchanging flight vehicle dynamic model data. It provides a framework for encoding entire flight vehicle dynamic model data packages for exchange and/or long-term archiving. Version 2.0.1 of DAVE-ML provides much of the functionality envisioned for exchanging aerospace vehicle data; however, it is limited in only supporting scalar time-independent data. Additional functionality is required to support vector and matrix data, abstracting sub-system models, detailing dynamics system models (both discrete and continuous), and defining a dynamic data format (such as time sequenced data) for validation of dynamics system models and vehicle simulation packages. Extensions to DAVE-ML have been proposed to manage data as vectors and n-dimensional matrices, and record dynamic data in a compatible form. These capabilities will improve the clarity of data being exchanged, simplify the naming of parameters, and permit static and dynamic data to be stored using a common syntax within a single file; thereby enhancing the framework provided by DAVE-ML for exchanging entire flight vehicle dynamic simulation models.

Reduction in static friction by deposition of a homogeneous diamond-like carbon (DLC) coating on orthodontic brackets.

PubMed

Akaike, Shun; Hayakawa, Tohru; Kobayashi, Daishiro; Aono, Yuko; Hirata, Atsushi; Hiratsuka, Masanori; Nakamura, Yoshiki

2015-01-01

In orthodontics, a reduction in static friction between the brackets and wire is important to enable easy tooth movement. The aim of this study was to examine the effects of a homogeneous diamond-like carbon (DLC) coating on the whole surfaces of slots in stainless steel orthodontic brackets on reducing the static friction between the brackets and the wire. The DLC coating was characterized using Raman spectroscopy, surface roughness and contact angle measurements, and SEM observations. Rectangular stainless steel and titanium-molybdenum alloy wires with two different sizes were employed, and the static friction between the brackets and wire was measured under dry and wet conditions. The DLC coating had a thickness of approximately 1.0 μm and an amorphous structure was identified. The results indicated that the DLC coating always led to a reduction in static friction.

A study on independently using static and dynamic light scattering methods to determine the coagulation rate

NASA Astrophysics Data System (ADS)

Zhou, Hongwei; Xu, Shenghua; Mi, Li; Sun, Zhiwei; Qin, Yanming

2014-09-01

Absolute coagulation rate constants were determined by independently, instead of simultaneously, using static and dynamic light scattering with the requested optical factors calculated by T-matrix method. The aggregating suspensions of latex particles with diameters of 500, 700, and 900 nm, that are all beyond validity limit of the traditional Rayleigh-Debye-Gans approximation, were adopted. The results from independent static and dynamic light scattering measurements were compared with those by simultaneously using static and dynamic light scattering; and three of them show good consistency. We found, theoretically and experimentally, that for independent static light scattering measurements there are blind scattering angles at that the scattering measurements become impossible and the number of blind angles increases rapidly with particle size. For independent dynamic light scattering measurements, however, there is no such a blind angle at all. A possible explanation of the observed phenomena is also presented.

Martian Atmospheric Pressure Static Charge Elimination Tool

NASA Technical Reports Server (NTRS)

Johansen, Michael R.

2014-01-01

A Martian pressure static charge elimination tool is currently in development in the Electrostatics and Surface Physics Laboratory (ESPL) at NASA's Kennedy Space Center. In standard Earth atmosphere conditions, static charge can be neutralized from an insulating surface using air ionizers. These air ionizers generate ions through corona breakdown. The Martian atmosphere is 7 Torr of mostly carbon dioxide, which makes it inherently difficult to use similar methods as those used for standard atmosphere static elimination tools. An initial prototype has been developed to show feasibility of static charge elimination at low pressure, using corona discharge. A needle point and thin wire loop are used as the corona generating electrodes. A photo of the test apparatus is shown below. Positive and negative high voltage pulses are sent to the needle point. This creates positive and negative ions that can be used for static charge neutralization. In a preliminary test, a floating metal plate was charged to approximately 600 volts under Martian atmospheric conditions. The static elimination tool was enabled and the voltage on the metal plate dropped rapidly to -100 volts. This test data is displayed below. Optimization is necessary to improve the electrostatic balance of the static elimination tool.

Application of geometric approximation to the CPMG experiment: Two- and three-site exchange.

PubMed

Chao, Fa-An; Byrd, R Andrew

2017-04-01

The Carr-Purcell-Meiboom-Gill (CPMG) experiment is one of the most classical and well-known relaxation dispersion experiments in NMR spectroscopy, and it has been successfully applied to characterize biologically relevant conformational dynamics in many cases. Although the data analysis of the CPMG experiment for the 2-site exchange model can be facilitated by analytical solutions, the data analysis in a more complex exchange model generally requires computationally-intensive numerical analysis. Recently, a powerful computational strategy, geometric approximation, has been proposed to provide approximate numerical solutions for the adiabatic relaxation dispersion experiments where analytical solutions are neither available nor feasible. Here, we demonstrate the general potential of geometric approximation by providing a data analysis solution of the CPMG experiment for both the traditional 2-site model and a linear 3-site exchange model. The approximate numerical solution deviates less than 0.5% from the numerical solution on average, and the new approach is computationally 60,000-fold more efficient than the numerical approach. Moreover, we find that accurate dynamic parameters can be determined in most cases, and, for a range of experimental conditions, the relaxation can be assumed to follow mono-exponential decay. The method is general and applicable to any CPMG RD experiment (e.g. N, C', C α , H α , etc.) The approach forms a foundation of building solution surfaces to analyze the CPMG experiment for different models of 3-site exchange. Thus, the geometric approximation is a general strategy to analyze relaxation dispersion data in any system (biological or chemical) if the appropriate library can be built in a physically meaningful domain. Published by Elsevier Inc.

Measurement of in-vehicle volatile organic compounds under static conditions.

PubMed

You, Ke-wei; Ge, Yun-shan; Hu, Bin; Ning, Zhan-wu; Zhao, Shou-tang; Zhang, Yan-ni; Xie, Peng

2007-01-01

The types and quantities of volatile organic compounds (VOCs) inside vehicles have been determined in one new vehicle and two old vehicles under static conditions using the Thermodesorber-Gas Chromatograph/Mass Spectrometer (TD-GC/MS). Air sampling and analysis was conducted under the requirement of USEPA Method TO-17. A room-size, environment test chamber was utilized to provide stable and accurate control of the required environmental conditions (temperature, humidity, horizontal and vertical airflow velocity, and background VOCs concentration). Static vehicle testing demonstrated that although the amount of total volatile organic compounds (TVOC) detected within each vehicle was relatively distinct (4940 microg/m3 in the new vehicle A, 1240 microg/m3 in used vehicle B, and 132 microg/m3 in used vehicle C), toluene, xylene, some aromatic compounds, and various C7-C12 alkanes were among the predominant VOC species in all three vehicles tested. In addition, tetramethyl succinonitrile, possibly derived from foam cushions was detected in vehicle B. The types and quantities of VOCs varied considerably according to various kinds of factors, such as, vehicle age, vehicle model, temperature, air exchange rate, and environment airflow velocity. For example, if the airflow velocity increases from 0.1 m/s to 0.7 m/s, the vehicle's air exchange rate increases from 0.15 h(-1) to 0.67 h(-1), and in-vehicle TVOC concentration decreases from 1780 to 1201 microg/m3.

Using Asymmetric Flow Field-Flow Fractionation (AF4) to Determine C60 Colloidal Size Distributions

EPA Science Inventory

The formation of aqueous fullerene suspensions by solvent exchange, sonication, or extended mixing in water is widely reported. Commonly used methods for determining the size of these aggregates rely on static and dynamic light scattering, electron microscopy (EM), or atomic forc...

Evaluation of SAR in a human body model due to wireless power transmission in the 10 MHz band.

PubMed

Laakso, Ilkka; Tsuchida, Shogo; Hirata, Akimasa; Kamimura, Yoshitsugu

2012-08-07

This study discusses a computational method for calculating the specific absorption rate (SAR) due to a wireless power transmission system in the 10 MHz frequency band. A two-step quasi-static method comprised of the method of moments and the scalar potential finite-difference method are proposed. The applicability of the quasi-static approximation for localized exposure in this frequency band is discussed by comparing the SAR in a lossy dielectric cylinder computed with a full-wave electromagnetic analysis and the quasi-static approximation. From the computational results, the input impedance of the resonant coils was affected by the existence of the cylinder. On the other hand, the magnetic field distribution in free space and considering the cylinder and an impedance matching circuit were in good agreement; the maximum difference in the amplitude of the magnetic field was 4.8%. For a cylinder-coil distance of 10 mm, the difference between the peak 10 g averaged SAR in the cylinder computed with the full-wave electromagnetic method and our quasi-static method was 7.8%. These results suggest that the quasi-static approach is applicable for conducting the dosimetry of wireless power transmission in the 10 MHz band. With our two-step quasi-static method, the SAR in the anatomically based model was computed for different exposure scenarios. From those computations, the allowable input power satisfying the limit of a peak 10 g averaged SAR of 2.0 W kg(-1) was 830 W in the worst case exposure scenario with a coil positioned at a distance of 30 mm from the chest.

Floquet spin states in graphene under ac-driven spin-orbit interaction

NASA Astrophysics Data System (ADS)

López, A.; Sun, Z. Z.; Schliemann, J.

2012-05-01

We study the role of periodically driven time-dependent Rashba spin-orbit coupling (RSOC) on a monolayer graphene sample. After recasting the originally 4×4 system of dynamical equations as two time-reversal related two-level problems, the quasienergy spectrum and the related dynamics are investigated via various techniques and approximations. In the static case, the system is gapped at the Dirac point. The rotating wave approximation (RWA) applied to the driven system unphysically preserves this feature, while the Magnus-Floquet approach as well as a numerically exact evaluation of the Floquet equation show that this gap is dynamically closed. In addition, a sizable oscillating pattern of the out-of-plane spin polarization is found in the driven case for states that are completely unpolarized in the static limit. Evaluation of the autocorrelation function shows that the original uniform interference pattern corresponding to time-independent RSOC gets distorted. The resulting structure can be qualitatively explained as a consequence of the transitions induced by the ac driving among the static eigenstates, i.e., these transitions modulate the relative phases that add up to give the quantum revivals of the autocorrelation function. Contrary to the static case, in the driven scenario, quantum revivals (suppressions) are correlated to spin-up (down) phases.

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

PubMed

Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

2016-07-12

In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

Method and appartus for converting static in-ground vehicle scales into weigh-in-motion systems

DOEpatents

Muhs, Jeffrey D.; Scudiere, Matthew B.; Jordan, John K.

2002-01-01

An apparatus and method for converting in-ground static weighing scales for vehicles to weigh-in-motion systems. The apparatus upon conversion includes the existing in-ground static scale, peripheral switches and an electronic module for automatic computation of the weight. By monitoring the velocity, tire position, axle spacing, and real time output from existing static scales as a vehicle drives over the scales, the system determines when an axle of a vehicle is on the scale at a given time, monitors the combined weight output from any given axle combination on the scale(s) at any given time, and from these measurements automatically computes the weight of each individual axle and gross vehicle weight by an integration, integration approximation, and/or signal averaging technique.

Earthquake triggering by transient and static deformations

USGS Publications Warehouse

Gomberg, J.; Beeler, N.M.; Blanpied, M.L.; Bodin, P.

1998-01-01

Observational evidence for both static and transient near-field and far-field triggered seismicity are explained in terms of a frictional instability model, based on a single degree of freedom spring-slider system and rate- and state-dependent frictional constitutive equations. In this study a triggered earthquake is one whose failure time has been advanced by ??t (clock advance) due to a stress perturbation. Triggering stress perturbations considered include square-wave transients and step functions, analogous to seismic waves and coseismic static stress changes, respectively. Perturbations are superimposed on a constant background stressing rate which represents the tectonic stressing rate. The normal stress is assumed to be constant. Approximate, closed-form solutions of the rate-and-state equations are derived for these triggering and background loads, building on the work of Dieterich [1992, 1994]. These solutions can be used to simulate the effects of static and transient stresses as a function of amplitude, onset time t0, and in the case of square waves, duration. The accuracies of the approximate closed-form solutions are also evaluated with respect to the full numerical solution and t0. The approximate solutions underpredict the full solutions, although the difference decreases as t0, approaches the end of the earthquake cycle. The relationship between ??t and t0 differs for transient and static loads: a static stress step imposed late in the cycle causes less clock advance than an equal step imposed earlier, whereas a later applied transient causes greater clock advance than an equal one imposed earlier. For equal ??t, transient amplitudes must be greater than static loads by factors of several tens to hundreds depending on t0. We show that the rate-and-state model requires that the total slip at failure is a constant, regardless of the loading history. Thus a static load applied early in the cycle, or a transient applied at any time, reduces the stress at the initiation of failure, whereas static loads that are applied sufficiently late raise it. Rate-and-state friction predictions differ markedly from those based on Coulomb failure stress changes (??CFS) in which ??t equals the amplitude of the static stress change divided by the background stressing rate. The ??CFS model assumes a stress failure threshold, while the rate-and-state equations require a slip failure threshold. The complete rale-and-state equations predict larger ??t than the ??CFS model does for static stress steps at small t0, and smaller ??t than the ??CFS model for stress steps at large t0. The ??CFS model predicts nonzero ??t only for transient loads that raise the stress to failure stress levels during the transient. In contrast, the rate-and-state model predicts nonzero ??t for smaller loads, and triggered failure may occur well after the transient is finished. We consider heuristically the effects of triggering on a population of faults, as these effects might be evident in seismicity data. Triggering is manifest as an initial increase in seismicity rate that may be followed by a quiescence or by a return to the background rate. Available seismicity data are insufficient to discriminate whether triggered earthquakes are "new" or clock advanced. However, if triggering indeed results from advancing the failure time of inevitable earthquakes, then our modeling suggests that a quiescence always follows transient triggering and that the duration of increased seismicity also cannot exceed the duration of a triggering transient load. Quiescence follows static triggering only if the population of available faults is finite.

Plasmon dispersion and Coulomb drag in low-density electron bi-layers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (xc) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a new approach, which employs dynamic xc kernels in the calculation of the bi-layer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. We observe that both optical and acoustical plasmon modes are strongly affected by xc corrections and shift in opposite directions with decreasing density. This is in stark contrast with the tendency observed within the random phase approximation (RPA). We find that the introduction of xc corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the RPA is found to disappear when the xc corrections are included. Our numerical results are in good agreement with the results of recent experiments by M. Kellogg et al., Solid State Commun. 123, 515 (2002).

Phase dilemma in natural orbital functional theory from the N-representability perspective

NASA Astrophysics Data System (ADS)

Mitxelena, Ion; Rodriguez-Mayorga, Mauricio; Piris, Mario

2018-06-01

Any rigorous approach to first-order reduced density matrix ( Γ) functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations of signs in terms of the electron-electron interaction energy. This problem was discovered by reducing a ground-state energy generated from an approximate N-particle wavefunction into a functional of Γ, known as the top-down method. Here, we show that the phase dilemma also appears in the bottom-up method, in which the functional E[ Γ] is generated by progressive inclusion of N-representability conditions on the reconstructed two-particle reduced density matrix. It is shown that an adequate choice of signs is essential to accurately describe model systems with strong non-dynamic (static) electron correlation, specifically, the one-dimensional Hubbard model with periodic boundary conditions and hydrogen rings. For the latter, the Piris natural orbital functional 7 (PNOF7), with phases equal to -1 for the inter-pair energy terms containing the exchange-time-inversion integrals, agrees with exact diagonalization results.

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

NASA Astrophysics Data System (ADS)

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

2009-07-01

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

Investigations of the ex situ ionic conductivities at 30 degrees C of metal-cation-free quaternary ammonium alkaline anion-exchange membranes in static atmospheres of different relative humidities.

PubMed

Varcoe, John R

2007-03-28

This article presents the first systematic study of the effect of Relative Humidity (RH) on the water content and hydroxide ion conductivity of quaternary ammonium-based Alkaline Anion-Exchange Membranes (AAEMs). These AAEMs have been developed specifically for application in alkaline membrane fuel cells, where conductivities of >0.01 S cm(-1) are mandatory. When fully hydrated, an ETFE-based radiation-grafted AAEM exhibited a hydroxide ion conductivity of 0.030 +/- 0.005 S cm(-1) at 30 degrees C without additional incorporation of metal hydroxide salts; this is contrary to the previous wisdom that anion-exchange membranes are very low in ionic conductivity and represents a significant breakthrough for metal-cation-free alkaline ionomers. Desirably, this AAEM also showed increased dimensional stability on full hydration compared to a Nafion-115 proton-exchange membrane; this dimensional stability is further improved (with no concomitant reduction in ionic conductivity) with a commercial AAEM of similar density but containing additional cross-linking. However, all of the AAEMs evaluated in this study demonstrated unacceptably low conductivities when the humidity of the surrounding static atmospheres was reduced (RH = 33-91%); this highlights the requirement for continued AAEM development for operation in H(2)/air fuel cells with low humidity gas supplies. Preliminary investigations indicate that the activation energies for OH(-) conduction in these quaternary ammonium-based solid polymer electrolytes are typically 2-3 times higher than for H(+) conduction in acidic Nafion-115 at all humidities.

Exchange interaction between the triplet exciton and the localized spin in copper-phthalocyanine.

PubMed

Wu, Wei

2014-06-14

Triplet excitonic state in the organic molecule may arise from a singlet excitation and the following inter-system crossing. Especially for a spin-bearing molecule, an exchange interaction between the triplet exciton and the original spin on the molecule can be expected. In this paper, such exchange interaction in copper-phthalocyanine (CuPc, spin-½) was investigated from first-principles by using density-functional theory within a variety of approximations to the exchange correlation, ranging from local-density approximation to long-range corrected hybrid-exchange functional. The magnitude of the computed exchange interaction is in the order of meV with the minimum value (1.5 meV, ferromagnetic) given by the long-range corrected hybrid-exchange functional CAM-B3LYP. This exchange interaction can therefore give rise to a spin coherence with an oscillation period in the order of picoseconds, which is much shorter than the triplet lifetime in CuPc (typically tens of nanoseconds). This implies that it might be possible to manipulate the localized spin on Cu experimentally using optical excitation and inter-system crossing well before the triplet state disappears.

Experimental investigation of static ice refrigeration air conditioning system driven by distributed photovoltaic energy system

NASA Astrophysics Data System (ADS)

Xu, Y. F.; Li, M.; Luo, X.; Wang, Y. F.; Yu, Q. F.; Hassanien, R. H. E.

2016-08-01

The static ice refrigeration air conditioning system (SIRACS) driven by distributed photovoltaic energy system (DPES) was proposed and the test experiment have been investigated in this paper. Results revealed that system energy utilization efficiency is low because energy losses were high in ice making process of ice slide maker. So the immersed evaporator and co-integrated exchanger were suggested in system structure optimization analysis and the system COP was improved nearly 40%. At the same time, we have researched that ice thickness and ice super-cooled temperature changed along with time and the relationship between system COP and ice thickness was obtained.

Static internal performance characteristics of two thrust reverser concepts for axisymmetric nozzles

NASA Technical Reports Server (NTRS)

Leavitt, L. D.; Re, R. J.

1982-01-01

The statis performance of two axisymmetric nozzle thrust reverser concepts was investigated. A rotating vane thrust reverser represented a concept in which reversing is accomplished upstream of the nozzle throat, and a three door reverser concept provided reversing downstream of the nozzle throat. Nozzle pressure ratio was varied from 2.0 to approximately 6.0. The results of this investigation indicate that both the rotating vane and three door reverser concepts were effective static thrust spoilers with the landing approach nozzle geometry and were capable of providing at least a 50 percent reversal of static thrust when fully deployed with the ground roll nozzle geometry.

Saturn Apollo Program

NASA Image and Video Library

1967-09-09

This photograph depicts the F-1 engine firing in the Marshall Space Flight Center’s F-1 Engine Static Test Stand. Construction of the S-IC Static test stand complex began in 1961 in the west test area of MSFC, and was completed in 1964. It is a vertical engine firing test stand, 239 feet in elevation and 4,600 square feet in area at the base, designed to assist in the development of the F-1 Engine. Capability is provided for static firing of 1.5 million pounds of thrust using liquid oxygen and kerosene. The foundation of the stand is keyed into the bedrock approximately 40 feet below grade.

30 CFR 716.3 - Mountaintop removal.

Code of Federal Regulations, 2014 CFR

2014-07-01

... approximate original contour, if the following requirements are met: (1) An industrial, commercial..., except where engineering data substantiates and the regulatory authority finds that a minimum static...

30 CFR 716.3 - Mountaintop removal.

Code of Federal Regulations, 2010 CFR

2010-07-01

... approximate original contour, if the following requirements are met: (1) An industrial, commercial..., except where engineering data substantiates and the regulatory authority finds that a minimum static...

FACTORS AFFECTING AIR EXCHANGE IN TWO HOUSES

EPA Science Inventory

Air exchange rate is critical to determining the relationship between indoor and outdoor concentrations of hazardous pollutants. Approximately 150 air exchange experiments were completed in two residences: a two-story detached house located in Redwood City, CA and a three-story...

Evaluation of a Heuristic Model for Tropical Cyclone Resilience

DTIC Science & Technology

2015-01-26

in which the effective static stability vanishes in rising and sinking regions, the 13 heuristic model yields a poor approximation to the simulated...tilt configuration. However, in the moist-neutral 12 limit, in which the effective static stability vanishes in rising and sinking regions, the 13...larger, leading to more effective 13 damping of the tilt mode (e.g., Schecter and Montgomery 2007; see their Figs. 10 and 11 14 and accompanying

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

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

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

DOE PAGES

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.; ...

2017-12-18

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

Entrainment of Prosody in the Interaction of Mothers with Their Young Children

ERIC Educational Resources Information Center

Ko, Eon-Suk; Seidl, Amanda; Cristia, Alejandrina; Reimchen, Melissa; Soderstrom, Melanie

2016-01-01

Caregiver speech is not a static collection of utterances, but occurs in "conversational exchanges," in which caregiver and child dynamically influence each other's speech. We investigate (a) whether children and caregivers modulate the prosody of their speech as a function of their interlocutor's speech, and (b) the influence of the…

NASTRAN applications to aircraft propulsion systems

NASA Technical Reports Server (NTRS)

White, J. L.; Beste, D. L.

1975-01-01

The use of NASTRAN in propulsion system structural integration analysis is described. Computer support programs for modeling, substructuring, and plotting analysis results are discussed. Requirements on interface information and data exchange by participants in a NASTRAN substructure analysis are given. Static and normal modes vibration analysis results are given with comparison to test and other analytical results.

Innovation and Intellectual Property: The Case of Genomic Patenting

ERIC Educational Resources Information Center

Jackson, Brian A.

2003-01-01

In an effort to balance static and dynamic efficiency in the production and use of knowledge, societies institute intellectual property policies. In the United States, the patent system is a well-established mechanism to provide inventors with time-limited protection of new technologies in exchange for disclosure of information about their…

Fatigue and creep to leak tests of proton exchange membranes using pressure-loaded blisters

NASA Astrophysics Data System (ADS)

Li, Yongqiang; Dillard, David A.; Case, Scott W.; Ellis, Michael W.; Lai, Yeh-Hung; Gittleman, Craig S.; Miller, Daniel P.

In this study, three commercially available proton exchange membranes (PEMs) are biaxially tested using pressure-loaded blisters to characterize their resistance to gas leakage under either static (creep) or cyclic fatigue loading. The pressurizing medium, air, is directly used for leak detection. These tests are believed to be more relevant to fuel cell applications than quasi-static uniaxial tensile-to-rupture tests because of the use of biaxial cyclic and sustained loading and the use of gas leakage as the failure criterion. They also have advantages over relative humidity cycling test, in which a bare PEM or catalyst coated membrane is clamped with gas diffusion media and flow field plates and subjected to cyclic changes in relative humidity, because of the flexibility in allowing controlled mechanical loading and accelerated testing. Nafion ® NRE-211 membranes are tested at three different temperatures and the time-temperature superposition principle is used to construct stress-lifetime master curve. Tested at 90 °C, 2%RH extruded Ion Power ® N111-IP membranes have a longer lifetime than Gore™-Select ® 57 and Nafion ® NRE-211 membranes.

Comparison of Static and Dynamic Elastic Modules of Different Strength Concretes

NASA Astrophysics Data System (ADS)

Uyanık, Osman; Sabbaǧ, Nevbahar

2016-04-01

In this study, the static and dynamic elastic (Young) modules of concrete with different strength was intended to compare. For this purpose 150mm dimensions 9 for each design cubic samples prepared and they were subjected to water cure during 28 days. After Seismic Ultrasonic P and S wave travel time measurements of samples, P and S wave velocities and taking advantage of elasticity theory the dynamic elastic modules were calculated. Concrete strength was obtained from the uniaxial compression tests in order to calculate the static elastic modules of the samples. The static elastic modulus is calculated by using the empirical relationships used in international standards. The obtained static and dynamic elastic modules have been associated. A curve was obtained from this association result that approximately similar to the stress-strain curve of obtaining at failure criterion of the sample. This study was supported with OYP05277-DR-14 Project No. by SDU and State Hydraulic Works 13th Regional/2012-01 Project No. Keywords: Concrete Strength, P and S wave Velocities, Static, Dynamic, Young Modules

Calculation of exchange integrals and Curie temperature for La-substituted barium hexaferrites.

PubMed

Wu, Chuanjian; Yu, Zhong; Sun, Ke; Nie, Jinlan; Guo, Rongdi; Liu, Hai; Jiang, Xiaona; Lan, Zhongwen

2016-10-31

As the macro behavior of the strength of exchange interaction, state of the art of Curie temperature T c , which is directly proportional to the exchange integrals, makes sense to the high-frequency and high-reliability microwave devices. Challenge remains as finding a quantitative way to reveal the relationship between the Curie temperature and the exchange integrals for doped barium hexaferrites. Here in this report, for La-substituted barium hexaferrites, the electronic structure has been determined by the density functional theory (DFT) and generalized gradient approximation (GGA). By means of the comparison between the ground and relative state, thirteen exchange integrals have been calculated as a function of the effective value U eff . Furthermore, based on the Heisenberg model, the molecular field approximation (MFA) and random phase approximation (RPA), which provide an upper and lower bound of the Curie temperature T c , have been adopted to deduce the Curie temperature T c . In addition, the Curie temperature T c derived from the MFA are coincided well with the experimental data. Finally, the strength of superexchange interaction mainly depends on 2b-4f 1 , 4f 2 -12k, 2a-4f 1 , and 4f 1 -12k interactions.

Probing the 5 f electrons in Am-I by hybrid density functional theory

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2009-11-01

The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is predicted. We show that hybrid density functional theory, which admixes a fraction, λ, of exact Hartree-Fock (HF) exchange with approximate DFT exchange, can correctly reproduce the ground state properties of Am. In particular, for λ=0.40, we obtain a non-magnetic ground state with equilibrium atomic volume, bulk modulus, 5 f electron population, and the density of electronic states all in good agreement with experimental data. We argue that the exact HF exchange corrects the overestimation of the approximate DFT exchange interaction.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

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

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

DOE PAGES

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

2016-06-08

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

PubMed

Sharpe, Daniel J; Levy, Mel; Tozer, David J

2018-02-13

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

K-11 students’ creative thinking ability on static fluid: a case study

NASA Astrophysics Data System (ADS)

Hanni, I. U.; Muslim; Hasanah, L.; Samsudin, A.

2018-05-01

Creative thinking is one of the fundamental components of 21st-century education that needs to be possessed and developed in students. Thus, the students have the ability to find many alternative solutions to solve problems in physics learning. The study aimed at providing the students’ creative thinking ability on Static Fluid. A case study has been implemented through a single case, namely embedded design. Participants in this study are 27 K-11 students. The instrument utilized is Test for Creative Thinking-Static Fluid (TCT-SF) which has been validated by the experts. The result shows that 10.74 (approximately 35.8%) of the maximum scores. In conclusion, students’ creative thinking ability on Static Fluid is still stumpy, hence, it is needed to develop creative thinking ability in K-11 students’ context.

Prone position improves lung mechanical behavior and enhances gas exchange efficiency in mechanically ventilated chronic obstructive pulmonary disease patients.

PubMed

Mentzelopoulos, Spyros D; Zakynthinos, Spyros G; Roussos, Charris; Tzoufi, Maria J; Michalopoulos, Argyris S

2003-06-01

Pronation might favorably affect respiratory system (rs) mechanics and function in volume-controlled, mode-ventilated chronic obstructive pulmonary disease (COPD) patients. We studied 10 COPD patients, initially positioned supine (baseline supine [supine(BAS)]) and then randomly and consecutively changed to protocol supine (supine(PROT)), semirecumbent, and prone positions. Rs mechanics and inspiratory work (W(I)) were assessed at baseline (0.6 L) (all postures) and sigh (1.2 L) (supine(BAS) excluded) tidal volume (V(T)) with rapid airway occlusion during constant-flow inflation. Hemodynamics and gas exchange were assessed in all postures. There were no complications. Prone positioning resulted in (a) increased dynamic-static chest wall (cw) elastance (at both V(Ts)) and improved oxygenation versus supine(BAS), supine(PROT), and semirecumbent, (b) decreased additional lung (L) resistance-elastance versus supine(PROT) and semirecumbent at sigh V(T), (c) decreased L-static elastance (at both V(Ts)) and improved CO(2) elimination versus supine(BAS) and supine(PROT), and (d) improved oxygenation versus all other postures. Semirecumbent positioning increased mainly additional cw-resistance versus supine(BAS) and supine(PROT) at baseline. V(T) W(I)-sub-component changes were consistent with changes in rs, cw, and L mechanical properties. Total rs-W(I) and hemodynamics were unaffected by posture change. After pronation, five patients were repositioned supine (supine(POSTPRO)). In supine(POSTPRO), static rs-L elastance were lower, and oxygenation was still improved versus supine(BAS). Pronation of mechanically ventilated COPD patients exhibits applicability and effectiveness and improves oxygenation and sigh-L mechanics versus semirecumbent ("gold standard") positioning. By assessing respiratory mechanics, inspiratory work, hemodynamics, and gas exchange, we showed that prone positioning of mechanically ventilated chronic obstructed pulmonary disease patients improves oxygenation and lung mechanics during sigh versus semirecumbent positioning. Furthermore, certain pronation-related benefits versus preprone-supine positioning (reduced lung elastance and improved oxygenation) are maintained in the postprone supine position.

The young's modulus of 1018 steel and 67061-T6 aluminum measured from quasi-static to elastic precursor strain-rates

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

Rae, Philip J; Trujillo, Carl; Lovato, Manuel

2009-01-01

The assumption that Young's modulus is strain-rate invariant is tested for 6061-T6 aluminium alloy and 1018 steel over 10 decades of strain-rate. For the same billets of material, 3 quasi-static strain-rates are investigated with foil strain gauges at room temperature. The ultrasonic sound speeds are measured and used to calculate the moduli at approximately 10{sup 4} s{sup -1}. Finally, ID plate impact is used to generate an elastic pre-cursor in the alloys at a strain-rate of approximately 10{sup 6} s{sup -1} from which the longitudinal sound speed may be obtained. It is found that indeed the Young's modulus is strain-ratemore » independent within the experimental accuracy.« less

Static Scene Statistical Non-Uniformity Correction

DTIC Science & Technology

2015-03-01

Error NUC Non-Uniformity Correction RMSE Root Mean Squared Error RSD Relative Standard Deviation S3NUC Static Scene Statistical Non-Uniformity...Deviation ( RSD ) which normalizes the standard deviation, σ, to the mean estimated value, µ using the equation RS D = σ µ × 100. The RSD plot of the gain...estimates is shown in Figure 4.1(b). The RSD plot shows that after a sample size of approximately 10, the different photocount values and the inclusion

Modeling the adiabatic connection in H2.

PubMed

Peach, Michael J G; Teale, Andrew M; Tozer, David J

2007-06-28

Full configuration interaction (FCI) data are used to quantify the accuracy of approximate adiabatic connection (AC) forms in describing the ground state potential energy curve of H2, within spin-restricted density functional theory (DFT). For each internuclear separation R, accurate properties of the AC are determined from large basis set FCI calculations. The parameters in the approximate AC form are then determined so as to reproduce these FCI values exactly, yielding an exchange-correlation energy expressed entirely in terms of FCI-derived quantities. This is combined with other FCI-derived energy components to give the total electronic energy; comparison with the FCI energy quantifies the accuracy of the AC form. Initial calculations focus on a [1/1]-Padé-based form. The potential energy curve determined using the procedure is a notable improvement over those from existing DFT functionals. The accuracy near equilibrium is quantified by calculating the bond length and vibrational wave numbers; errors in the latter are below 0.5%. The molecule dissociates correctly, which can be traced to the use of virtual orbital eigenvalues in the slope in the noninteracting limit, capturing static correlation. At intermediate R, the potential energy curve exhibits an unphysical barrier, similar to that noted previously using the random phase approximation. Alternative forms of the AC are also considered, paying attention to size extensivity and the behavior in the strong-interaction limit; none provide an accurate potential energy curve for all R, although good accuracy can be achieved near equilibrium. The study demonstrates how data from correlated ab initio calculations can provide valuable information about AC forms and highlight areas where further theoretical progress is required.

Factors controlling fluxes of volatile sulfur compounds in Sphagnum peatlands. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Demello, William Zamboni

1992-01-01

Exchange of DMS and OCS between the surface of Sphagnum peatlands and the atmosphere were measured with dynamic (S-free sweep air) and static enclosures. DMS emission rates determined by both methods were comparable. The dynamic method provided positive OCS flux rates (emission) for measurements performed at sites containing Sphagnum. Conversely, data from the static method indicated that OCS was consumed from the atmosphere. Short and long-term impacts of increased S deposition on fluxes of volatile S compounds (VSC's) from Sphagnum peatlands were investigated in a poor fen (Mire 239) at the Experimental Lakes Area, Ontario, Canada. Additional experiments were conducted in a poor fen (Sallie's Fen in Barrington, NH, USA). At Mire 239, emissions of VSC's were monitored, before and after acidification, at control and experimental sections within two major physiographic areas of the mire (oligotrophic and minerotrophic). DMS was the predominant VSC released from Mire 239 and varied largely with time and space. Sulfur addition did not affect DMS emissions in a period of hours to a few days. DMS emissions in the experimental oligotrophic area of the mire was approximately 3-fold greater than in the control oligotrophic area, and approximately 10-fold greater than in the minerotrophic zones. These differences could be due to a combination of differences in types of vegetation, nutritional status, and S input. At Sallie's Fen, DMS fluxes were not significantly affected by sulfate amendments, while DMS and MSH concentrations increased greatly with time in the top 10 cm of the peat column. The major environmental factors controlling fluxes of DMS in a Sphagnum-dominated peatland were investigated in Sallie's Fen, NH. DMS emissions from the surface of the peatland varied greatly over 24 hours and seasonally. Temperature seemed to be the major environmental factor controlling these variabilities. Concentrations of dissolved VSC's varied with time and space throughout the fen. Dissolved DMS, MSH, and OCS in the surface of the water table were supersaturated with respect to their concentrations in the atmosphere. Sphagnum mosses did not appear to be a direct source of VSC's, however they increase transport of DMS from the peat surface to the atmosphere.

Nonlocal gradient corrections to the exchange free energy of an inhomogeneous many-fermion system at finite temperature

NASA Astrophysics Data System (ADS)

Geldart, D. J. W.; Dunlap, E.; Glasser, M. L.; Shegelski, Mark R. A.

1993-10-01

A general exact result is derived for the coefficient B x( n; T) which determines the first gradient correction to the leading exchange contribution to the free energy at finite temperature of a weakly inhomogeneous extended many fermion system having arbitrary two-body interactions. Explicit analytical results are given in the case of bare Coulomb interactions, and the case of statically screened Coulomb interactions is studied numerically. It is shown that nonanalytical structure leads to different limiting values of B x( n; T) when the inverse screening length and the temperature are both small. Some implications for physical many-electron systems are discussed, including the reasons for discrepancies between the first principles and semiempirical gradient coefficients for atomic exchange energies.

Numerical quasi-linear study of the critical ionization velocity phenomenon

NASA Technical Reports Server (NTRS)

Moghaddam-Taaheri, E.; Goertz, C. K.

1993-01-01

The critical ionization velocity (CIV) for a neutral barium (Ba) gas cloud moving across the static magnetic field is studied numerically using quasi-linear equations and a parameter range which is typical for the shaped-charge Ba gas release experiments in space. For consistency the charge exchange between the background oxygen ions and neutral atoms and its reverse process, as well as the excitation of the neutral Ba atoms, are included. The numerical results indicate that when the ionization rate due to CIV becomes comparable to the charge exchange rate the energy lost to the ionization and excitation collisions by the superthermal electrons exceeds the energy gain from the waves that are excited by the ion beam. This results in a CIV yield less than the yield by the charge exchange process.

An approximation of herd effect due to vaccinating children against seasonal influenza – a potential solution to the incorporation of indirect effects into static models

PubMed Central

2013-01-01

Background Indirect herd effect from vaccination of children offers potential for improving the effectiveness of influenza prevention in the remaining unvaccinated population. Static models used in cost-effectiveness analyses cannot dynamically capture herd effects. The objective of this study was to develop a methodology to allow herd effect associated with vaccinating children against seasonal influenza to be incorporated into static models evaluating the cost-effectiveness of influenza vaccination. Methods Two previously published linear equations for approximation of herd effects in general were compared with the results of a structured literature review undertaken using PubMed searches to identify data on herd effects specific to influenza vaccination. A linear function was fitted to point estimates from the literature using the sum of squared residuals. Results The literature review identified 21 publications on 20 studies for inclusion. Six studies provided data on a mathematical relationship between effective vaccine coverage in subgroups and reduction of influenza infection in a larger unvaccinated population. These supported a linear relationship when effective vaccine coverage in a subgroup population was between 20% and 80%. Three studies evaluating herd effect at a community level, specifically induced by vaccinating children, provided point estimates for fitting linear equations. The fitted linear equation for herd protection in the target population for vaccination (children) was slightly less conservative than a previously published equation for herd effects in general. The fitted linear equation for herd protection in the non-target population was considerably less conservative than the previously published equation. Conclusions This method of approximating herd effect requires simple adjustments to the annual baseline risk of influenza in static models: (1) for the age group targeted by the childhood vaccination strategy (i.e. children); and (2) for other age groups not targeted (e.g. adults and/or elderly). Two approximations provide a linear relationship between effective coverage and reduction in the risk of infection. The first is a conservative approximation, recommended as a base-case for cost-effectiveness evaluations. The second, fitted to data extracted from a structured literature review, provides a less conservative estimate of herd effect, recommended for sensitivity analyses. PMID:23339290

Exchange interaction between the triplet exciton and the localized spin in copper-phthalocyanine

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

Wu, Wei, E-mail: wei.wu@ucl.ac.uk

2014-06-14

Triplet excitonic state in the organic molecule may arise from a singlet excitation and the following inter-system crossing. Especially for a spin-bearing molecule, an exchange interaction between the triplet exciton and the original spin on the molecule can be expected. In this paper, such exchange interaction in copper-phthalocyanine (CuPc, spin-1/2 ) was investigated from first-principles by using density-functional theory within a variety of approximations to the exchange correlation, ranging from local-density approximation to long-range corrected hybrid-exchange functional. The magnitude of the computed exchange interaction is in the order of meV with the minimum value (1.5 meV, ferromagnetic) given by themore » long-range corrected hybrid-exchange functional CAM-B3LYP. This exchange interaction can therefore give rise to a spin coherence with an oscillation period in the order of picoseconds, which is much shorter than the triplet lifetime in CuPc (typically tens of nanoseconds). This implies that it might be possible to manipulate the localized spin on Cu experimentally using optical excitation and inter-system crossing well before the triplet state disappears.« less

Density functional with full exact exchange, balanced nonlocality of correlations, and constraint satisfaction

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

Tao, Jianmin; Perdew, John P; Staroverov, Viktor N

2008-01-01

We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a 'normal' region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to -1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly-varying density or because ofmore » error cancellation between exchange and correlation. 'Abnormal' regions, where non locality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high-density, and rapidly-varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than -1. Regions between these extremes are described by a hybrid functional mixing exact and semi local exchange energy densities locally (i.e., with a mixing fraction that is a function of position r and a functional of the density). Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters (corresponding roughly to the four kinds of abnormal regions). Our local hybrid functional is perhaps the first accurate size-consistent density functional with full exact exchange. It satisfies other known exact constraints, including exactness for all one-electron densities, and provides an excellent, fit 1.0 the 223 molecular enthalpies of formation of the G3/99 set and the 42 reaction barrier heights of the BH42/03 set, improving both (but especially the latter) over most semilocal functionals and global hybrids. Exact constraints, physical insights, and paradigm examples hopefully suppress 'overfitting'.« less

Intracellular pH changes in human aortic smooth muscle cells in response to fluid shear stress

NASA Technical Reports Server (NTRS)

Stamatas, G. N.; Patrick, C. W. Jr; McIntire, L. V.

1997-01-01

The smooth muscle cell (SMC) layers of human arteries may be exposed to blood flow after endothelium denudation, for example, following balloon angioplasty treatment. These SMCs are also constantly subjected to pressure driven transmural fluid flow. Flow-induced shear stress can alter SMC growth and metabolism. Signal transduction mechanisms involved in these flow effects on SMCs are still poorly understood. In this work, the hypothesis that shear stress alters the intracellular pH (pHi) of SMC is examined. When exposed to venous and arterial levels of shear stress, human aortic smooth muscle cells (hASMC) undergo alkalinization. The alkalinization plateau persisted even after 20 min of cell exposure to flow. Addition of amiloride (10 micromoles) or its 5-(N-ethyl-N-isopropyl) analog (EIPA, 10 micromoles), both Na+/H+ exchanger inhibitors, attenuated intracellular alkalinization, suggesting the involvement of the Na+/H+ exchanger in this response. The same concentrations of these inhibitors did not show an effect on pHi of hASMCs in static culture. 4-Acetamido-4'-isothio-cyanatostilbene-2,2'-disulfonic acid (SITS, 1 mM), a Cl-/HCO3- exchange inhibitor, affected the pHi of hASMCs both in static and flow conditions. Our results suggest that flow may perturb the Na+/H+ exchanger leading to an alkalinization of hASMCs, a different response from the flow-induced acidification seen with endothelial cells at the same levels of shear stress. Understanding the flow-induced signal transduction pathways in the vascular cells is of great importance in the tissue engineering of vascular grafts. In the case of SMCs, the involvement of pHi changes in nitric oxide production and proliferation regulation highlights further the significance of such studies.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

DOE PAGES

Smith, J. C.; Pribram-Jones, A.; Burke, K.

2016-06-14

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

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

Smith, J. C.; Pribram-Jones, A.; Burke, K.

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

75 FR 80296 - Extension of Filing Accommodation for Static Pool Information in Filings With Respect to Asset...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-22

... Systems in 1993 for document exchange. PDF captures formatting information from a variety of desktop publishing applications, making it possible to send formatted documents and have them appear on the recipient... Administrative Procedure Act generally requires that an agency publish an adopted rule in the Federal Register 30...

Temporally-resolved Study of Atmosphere-lake Net CO2 Exchange at Lochaber Lake, Nova Scotia, Canada

NASA Astrophysics Data System (ADS)

Spafford, L. A.; Risk, D. A.

2016-12-01

Lakes are carbon gateways with immense processing capacity, acting as either sinks or sources for CO2. As climate change exacerbates weather extremes, carbon stored within permafrost and soils is liberated to water systems, altering aquatic carbon budgets and light availability for photosynthesis. The functional response of lakes to climate change is uncertain, and continuous data of lake respiration and its drivers are lacking. This study used high-frequency measurements of CO2 exchange during a growing season by a novel technique to quantify the net flux of carbon at a small deep oligotrophic lake in eastern Nova Scotia, Canada, and to examine the influence of environmental forcings. We installed 3 floating Forced Diffusion dynamic membrane chambers on the lake, coupled to a valving multiplexer and a single Vaisala GMP 343 CO2 analyzer. This low-power system sampled lake-atmosphere CO2 exchange at several points from shore every hour for over 100 days in the growing season. At the same frequency we also collected automated measurements of wind velocity, photosynthetically active radiation (PAR), dissolved CO2, air and water temperature. Manual measurement campaigns measured chlorophyll `a', DOC, surface methane (CH4), and CO2 flux by manual static floating chamber to confirm the automated measurements. The lake was a net source for carbon, on average emitting 0.038 µmol CO2/m2/s or 4.967 g CO2/s over the entire lake, but we did observe significant temporal variation across diel cycles, and along with changing weather. Approximately 48 hours after every rain event, we observed an increase in littoral CO2 release by the lake. Wind speed, air temperature, and distance from shore were also drivers of variation, as the littoral zone tended to release less CO2 during the course of our study. This work shows the variable influence of environmental drivers of lake carbon flux, as well as the utility of low-power automated chambers for observing aquatic net CO2 exchange.

Estimation of the outer-sphere contribution to the activation volume for electron exchange reactions using the mean spherical approximation

NASA Astrophysics Data System (ADS)

Takagi, Hideo D.; Swaddle, Thomas W.

1996-01-01

The outer-sphere contribution to the volume of activation of homogeneous electron exchange reactions is estimated for selected solvents on the basis of the mean spherical approximation (MSA), and the calculated values are compared with those estimated by the Strank-Hush-Marcus (SHM) theory and with activation volumes obtained experimentally for the electron exchange reaction between tris(hexafluoroacetylacetonato)ruthenium(III) and -(II) in acetone, acetonitrile, methanol and chloroform. The MSA treatment, which recognizes the molecular nature of the solvent, does not improve significantly upon the continuous-dielectric SHM theory, which represents the experimental data adequately for the more polar solvents.

Constraint on the second functional derivative of the exchange-correlation energy

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2012-09-01

Using the density functional adiabatic connection approach for an N-electron system it is shown that ? γ is the coupling constant that scales the electron-electron interaction strength. For the non-interacting Kohn-Sham Hamiltonian γ = 0 and for the fully interacting system γ = 1. ? is the Hartree plus exchange-correlation energy while f 0(r) and fγ(r) are the Fukui functions of the non-interacting and interacting systems, respectively. This identity can serve to test the internal self-consistency or quality of approximate functionals. The quality of some popular approximate exchange and correlation functionals are tested for a simple model system.

Evaluation of a flow direction probe and a pitot-static probe on the F-14 airplane at high angles of attack and sideslip

NASA Technical Reports Server (NTRS)

Larson, T. J.

1984-01-01

The measurement performance of a hemispherical flow-angularity probe and a fuselage-mounted pitot-static probe was evaluated at high flow angles as part of a test program on an F-14 airplane. These evaluations were performed using a calibrated pitot-static noseboom equipped with vanes for reference flow direction measurements, and another probe incorporating vanes but mounted on a pod under the fuselage nose. Data are presented for angles of attack up to 63, angles of sideslip from -22 deg to 22 deg, and for Mach numbers from approximately 0.3 to 1.3. During maneuvering flight, the hemispherical flow-angularity probe exhibited flow angle errors that exceeded 2 deg. Pressure measurements with the pitot-static probe resulted in very inaccurate data above a Mach number of 0.87 and exhibited large sensitivities with flow angle.

Quantifying the relative risk of sex offenders: risk ratios for static-99R.

PubMed

Hanson, R Karl; Babchishin, Kelly M; Helmus, Leslie; Thornton, David

2013-10-01

Given the widespread use of empirical actuarial risk tools in corrections and forensic mental health, it is important that evaluators and decision makers understand how scores relate to recidivism risk. In the current study, we found strong evidence for a relative risk interpretation of Static-99R scores using 8 samples from Canada, United Kingdom, and Western Europe (N = 4,037 sex offenders). Each increase in Static-99R score was associated with a stable and consistent increase in relative risk (as measured by an odds ratio or hazard ratio of approximately 1.4). Hazard ratios from Cox regression were used to calculate risk ratios that can be reported for Static-99R. We recommend that evaluators consider risk ratios as a useful, nonarbitrary metric for quantifying and communicating risk information. To avoid misinterpretation, however, risk ratios should be presented with recidivism base rates.

Effects of sidewall geometry on the installed performance of nonaxisymmetric convergent-divergent exhaust nozzles

NASA Technical Reports Server (NTRS)

Yetter, J. A.; Leavitt, L. D.

1980-01-01

The investigation was conducted at static conditions and over a Mach number range from 0.6 to 1.2. Angle of attack was held constant at 0 deg. High pressure air was used to simulate jet exhaust flow at ratios of jet total pressure to free-stream static pressure from 1 (jet off) to approximately 10. Sidewall cutback appears to be a viable way of reducing nozzle weight and cooling requirements without compromising installed performance.

Superconductor in a weak static gravitational field

NASA Astrophysics Data System (ADS)

Ummarino, Giovanni Alberto; Gallerati, Antonio

2017-08-01

We provide the detailed calculation of a general form for Maxwell and London equations that takes into account gravitational corrections in linear approximation. We determine the possible alteration of a static gravitational field in a superconductor making use of the time-dependent Ginzburg-Landau equations, providing also an analytic solution in the weak field condition. Finally, we compare the behavior of a high-T_ {c} superconductor with a classical low-T_ {c} superconductor, analyzing the values of the parameters that can enhance the reduction of the gravitational field.

Static and dynamic removal of aquatic natural organic matter by carbon nanotubes.

PubMed

Ajmani, Gaurav S; Cho, Hyun-Hee; Abbott Chalew, Talia E; Schwab, Kellogg J; Jacangelo, Joseph G; Huang, Haiou

2014-08-01

Carbon nanotubes (CNTs) were investigated for their capability and mechanisms to simultaneously remove colloidal natural organic matter (NOM) and humic substances from natural surface water. Static removal testing was conducted via adsorption experiments while dynamic removal was evaluated by layering CNTs onto substrate membranes and filtering natural water through the CNT-layered membranes. Analyses of treated water samples showed that removal of humic substances occurred via adsorption under both static and dynamic conditions. Removal of colloidal NOM occurred at a moderate level of 36-66% in static conditions, independent of the specific surface area (SSA) of CNTs. Dynamic removal of colloidal NOM increased from approximately 15% with the unmodified membrane to 80-100% with the CNT-modified membranes. Depth filtration played an important role in colloidal NOM removal. A comparison of the static and dynamic removal of humic substances showed that equilibrium static removal was higher than dynamic (p < 0.01), but there was also a significant linear relationship between static and dynamic removal (p < 0.05). Accounting for contact time of CNTs with NOM during filtration, it appeared that CNT mat structure was an important determinant of removal efficiencies for colloidal NOM and humic substances during CNT membrane filtration. Copyright © 2014 Elsevier Ltd. All rights reserved.

Microstructural evolution of a superaustenitic stainless steel during a two-step deformation process

NASA Astrophysics Data System (ADS)

Bayat, N.; Ebrahimi, G. R.; Momeni, A.; Ezatpour, H. R.

2018-02-01

Single- and two-step hot compression experiments were carried out on 16Cr25Ni6Mo superaustenitic stainless steel in the temperature range from 950 to 1150°C and at a strain rate of 0.1 s-1. In the two-step tests, the first pass was interrupted at a strain of 0.2; after an interpass time of 5, 20, 40, 60, or 80 s, the test was resumed. The progress of dynamic recrystallization at the interruption strain was less than 10%. The static softening in the interpass period increased with increasing deformation temperature and increasing interpass time. The static recrystallization was found to be responsible for fast static softening in the temperature range from 950 to 1050°C. However, the gentle static softening at 1100 and 1150°C was attributed to the combination of static and metadynamic recrystallizations. The correlation between calculated fractional softening and microstructural observations showed that approximately 30% of interpass softening could be attributed to the static recovery. The microstructural observations illustrated the formation of fine recrystallized grains at the grain boundaries at longer interpass time. The Avrami kinetics equation was used to establish a relationship between the fractional softening and the interpass period. The activation energy for static softening was determined as 276 kJ/mol.

Ozone and limonene in indoor air: a source of submicron particle exposure.

PubMed Central

Wainman, T; Zhang, J; Weschler, C J; Lioy, P J

2000-01-01

Little information currently exists regarding the occurrence of secondary organic aerosol formation in indoor air. Smog chamber studies have demonstrated that high aerosol yields result from the reaction of ozone with terpenes, both of which commonly occur in indoor air. However, smog chambers are typically static systems, whereas indoor environments are dynamic. We conducted a series of experiments to investigate the potential for secondary aerosol in indoor air as a result of the reaction of ozone with d-limonene, a compound commonly used in air fresheners. A dynamic chamber design was used in which a smaller chamber was nested inside a larger one, with air exchange occurring between the two. The inner chamber was used to represent a model indoor environment and was operated at an air exchange rate below 1 exchange/hr, while the outer chamber was operated at a high air exchange rate of approximately 45 exchanges/hr. Limonene was introduced into the inner chamber either by the evaporation of reagent-grade d-limonene or by inserting a lemon-scented, solid air freshener. A series of ozone injections were made into the inner chamber during the course of each experiment, and an optical particle counter was used to measure the particle concentration. Measurable particle formation and growth occurred almost exclusively in the 0.1-0.2 microm and 0.2-0.3 microm size fractions in all of the experiments. Particle formation in the 0.1-0.2 microm size range occurred as soon as ozone was introduced, but the formation of particles in the 0.2-0.3 microm size range did not occur until at least the second ozone injection occurred. The results of this study show a clear potential for significant particle concentrations to be produced in indoor environments as a result of secondary particle formation via the ozone-limonene reaction. Because people spend the majority of their time indoors, secondary particles formed in indoor environments may make a significant contribution to overall particle exposure. This study provides data for assessing the impact of outdoor ozone on indoor particles. This is important to determine the efficacy of the mass-based particulate matter standards in protecting public health because the indoor secondary particles can vary coincidently with the variations of outdoor fine particles in summer. PMID:11133393

Ozone and limonene in indoor air: a source of submicron particle exposure.

PubMed

Wainman, T; Zhang, J; Weschler, C J; Lioy, P J

2000-12-01

Little information currently exists regarding the occurrence of secondary organic aerosol formation in indoor air. Smog chamber studies have demonstrated that high aerosol yields result from the reaction of ozone with terpenes, both of which commonly occur in indoor air. However, smog chambers are typically static systems, whereas indoor environments are dynamic. We conducted a series of experiments to investigate the potential for secondary aerosol in indoor air as a result of the reaction of ozone with d-limonene, a compound commonly used in air fresheners. A dynamic chamber design was used in which a smaller chamber was nested inside a larger one, with air exchange occurring between the two. The inner chamber was used to represent a model indoor environment and was operated at an air exchange rate below 1 exchange/hr, while the outer chamber was operated at a high air exchange rate of approximately 45 exchanges/hr. Limonene was introduced into the inner chamber either by the evaporation of reagent-grade d-limonene or by inserting a lemon-scented, solid air freshener. A series of ozone injections were made into the inner chamber during the course of each experiment, and an optical particle counter was used to measure the particle concentration. Measurable particle formation and growth occurred almost exclusively in the 0.1-0.2 microm and 0.2-0.3 microm size fractions in all of the experiments. Particle formation in the 0.1-0.2 microm size range occurred as soon as ozone was introduced, but the formation of particles in the 0.2-0.3 microm size range did not occur until at least the second ozone injection occurred. The results of this study show a clear potential for significant particle concentrations to be produced in indoor environments as a result of secondary particle formation via the ozone-limonene reaction. Because people spend the majority of their time indoors, secondary particles formed in indoor environments may make a significant contribution to overall particle exposure. This study provides data for assessing the impact of outdoor ozone on indoor particles. This is important to determine the efficacy of the mass-based particulate matter standards in protecting public health because the indoor secondary particles can vary coincidently with the variations of outdoor fine particles in summer.

Violation of the continuity equation in the Krieger-Li-Iafrate approximation for current-density functional theory

NASA Astrophysics Data System (ADS)

Siegmund, Marc; Pankratov, Oleg

2011-01-01

We show that the exchange-correlation scalar and vector potentials obtained from the optimized effective potential (OEP) equations and from the Krieger-Li-Iafrate (KLI) approximation for the current-density functional theory (CDFT) change under a gauge transformation such that the energy functional remains invariant. This alone does not assure, however, the theory’s compliance with the continuity equation. Using the model of a quantum ring with a broken angular symmetry which is penetrated by a magnetic flux we demonstrate that the physical current density calculated with the exact-exchange CDFT in the KLI approximation violates the continuity condition. In contrast, the current found from a solution of the full OEP equations satisfies this condition. We argue that the continuity violation stems from the fact that the KLI potentials are not (in general) the exact functional derivatives of a gauge-invariant exchange-correlation functional.

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

PubMed

Heßelmann, Andreas

2015-04-14

Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

QCD phenomenology of static sources and gluonic excitations at short distances

NASA Astrophysics Data System (ADS)

Bali, Gunnar S.; Pineda, Antonio

2004-05-01

New lattice data for the Πu and Σ-u potentials at short distances are presented. We compare perturbation theory to the lower static hybrid potentials and find good agreement at short distances, once the renormalon ambiguities are accounted for. We use the nonperturbatively determined continuum-limit static hybrid and ground state potentials at short distances to determine the gluelump energies. The result is consistent with an estimate obtained from the gluelump data at finite lattice spacings. For the lightest gluelump, we obtain ΛRSB(νf=2.5r-10)=[2.25±0.10(latt.)±0.21(th.)±0.08(ΛMS¯)]r-10 in the quenched approximation with r-10≈400 MeV. We show that, to quote sensible numbers for the absolute values of the gluelump energies, it is necessary to handle the singularities of the singlet and octet potentials in the Borel plane. We propose to subtract the renormalons of the short-distance matching coefficients, the potentials in this case. For the singlet potential the leading renormalon is already known and related to that of the pole mass; for the octet potential a new renormalon appears, which we approximately evaluate. We also apply our methods to heavy-light mesons in the static limit and from the lattice simulations available in the literature we obtain the quenched result Λ¯RS(νf=2.5r-10)=[1.17±0.08(latt.)±0.13(th.)±0.09(ΛMS¯)]r-10. We calculate mb,MS¯(mb,MS¯) and apply our methods to gluinonia whose dynamics are governed by the singlet potential between adjoint sources. We can exclude nonstandard linear short-distance contributions to the static potentials, with good accuracy.

Functional adaptation to mechanical loading in both cortical and cancellous bone is controlled locally and is confined to the loaded bones.

PubMed

Sugiyama, Toshihiro; Price, Joanna S; Lanyon, Lance E

2010-02-01

In order to validate whether bones' functional adaptation to mechanical loading is a local phenomenon, we randomly assigned 21 female C57BL/6 mice at 19 weeks of age to one of three equal numbered groups. All groups were treated with isoflurane anesthesia three times a week for 2 weeks (approximately 7 min/day). During each anaesthetic period, the right tibiae/fibulae in the DYNAMIC+STATIC group were subjected to a peak dynamic load of 11.5 N (40 cycles with 10-s intervals between cycles) superimposed upon a static "pre-load" of 2.0 N. This total load of 13.5 N engendered peak longitudinal strains of approximately 1400 microstrain on the medial surface of the tibia at a middle/proximal site. The right tibiae/fibulae in the STATIC group received the static "pre-load" alone while the NOLOAD group received no artificial loading. After 2 weeks, the animals were sacrificed and both tibiae, fibulae, femora, ulnae and radii analyzed by three-dimensional high-resolution (5 mum) micro-computed tomography (microCT). In the DYNAMIC+STATIC group, the proximal trabecular percent bone volume and cortical bone volume at the proximal and middle levels of the right tibiae as well as the cortical bone volume at the middle level of the right fibulae were markedly greater than the left. In contrast, the left bones in the DYNAMIC+STATIC group showed no differences compared to the left or right bones in the NOLOAD or STATIC group. These microCT data were confirmed by two-dimensional examination of fluorochrome labels in bone sections which showed the predominantly woven nature of the new bone formed in the loaded bones. We conclude that the adaptive response in both cortical and trabecular regions of bones subjected to short periods of dynamic loading, even when this response is sufficiently vigorous to stimulate woven bone formation, is confined to the loaded bones and does not involve changes in other bones that are adjacent, contra-lateral or remote to them. (c) 2009 Elsevier Inc. All rights reserved.

Static, Drop, and Flight Tests on Musselman Type Airwheels

NASA Technical Reports Server (NTRS)

Peck, William C; Beard, Albert P

1932-01-01

The purpose of this investigation was to obtain quantitative information on the shock-reducing and energy-dissipating qualities of a set of 30 by 13-6 Musselman type airwheels. The investigation consisted of static, drop, and flight tests. The static tests were made with inflation pressures of approximately 0, 5, 10, 15, 20, and 25 pounds per square inch and loadings up to 9,600 pounds. The drop tests were with the inflation pressures approximately 5, 10, 15, 20, and 25 pounds per square inch and loadings of 1,840, 2,440, 3,050, and 3,585 pounds. The flight tests were made with VE-7 airplane weighing 2,153 pounds, with the tires inflated to 5, 10, and 15 pounds per square inch. The landing gears used in conjunction with airwheels were practically rigid structures. The results of the tests showed that the walls of the tires carried a considerable portion of the load, each tire supporting a load of 600 pounds with a depression of approximately 6 inches. The shock-reducing qualities, under severe tests, and the energy dissipating characteristics of the tires, under all tests, were poor. The latter was evidenced by the rebound present in all landings made. In the severe drop tests, the free rebound reached as much as 60 per cent of the free drop. The results indicate that a shock-reducing and energy-dissipating mechanism should be used in conjunction with airwheels.

Advances in membrane technology for the NASA redox energy storage system

NASA Technical Reports Server (NTRS)

Ling, J. S.; Charleston, J.

1980-01-01

Anion exchange membranes used in the system serve as a charge transferring medium as well as a reactant separator and are the key enabling component in this storage technology. Each membrane formulation undergoes a series of screening tests for area-resistivity, static (non-flow) diffusion rate determination, and performance in Redox systems. The CDIL series of membranes has, by virtue of its chemical stability and high ion exchange capacity, demonstrated superior properties in the redox environment. Additional resistivity results at several acid and iron solution concentrations, iron diffusion rates, and time dependent iron fouling of the various membrane formulations are presented in comparison to past standard formulations.

Investigation of heat transfer of tube line of staggered tube bank in two-phase flow

NASA Astrophysics Data System (ADS)

Jakubcionis, Mindaugas

2015-06-01

This article presents the results of experimental investigation of heat transfer process, carried out using the model of heat exchanger. Two-phase statically stable foam flow was used as a heat transfer fluid. Heat exchanger model consisted of staggered tube bank. Experimental results are presented with the focus on influence of tube position in the line of the bank, volumetric void component and velocity of gas component of the foam. The phenomena of liquid draining in cellular foam flow and its influence on heat transfer rate has also been discussed. The experimental results have been generalized by relationship between Nusselt, Reynolds and Prandtl numbers.

In situ magnetic compensation for potassium spin-exchange relaxation-free magnetometer considering probe beam pumping effect.

PubMed

Fang, Jiancheng; Wang, Tao; Quan, Wei; Yuan, Heng; Zhang, Hong; Li, Yang; Zou, Sheng

2014-06-01

A novel method to compensate the residual magnetic field for an atomic magnetometer consisting of two perpendicular beams of polarizations was demonstrated in this paper. The method can realize magnetic compensation in the case where the pumping rate of the probe beam cannot be ignored. In the experiment, the probe beam is always linearly polarized, whereas, the probe beam contains a residual circular component due to the imperfection of the polarizer, which leads to the pumping effect of the probe beam. A simulation of the probe beam's optical rotation and pumping rate was demonstrated. At the optimized points, the wavelength of the probe beam was optimized to achieve the largest optical rotation. Although, there is a small circular component in the linearly polarized probe beam, the pumping rate of the probe beam was non-negligible at the optimized wavelength which if ignored would lead to inaccuracies in the magnetic field compensation. Therefore, the dynamic equation of spin evolution was solved by considering the pumping effect of the probe beam. Based on the quasi-static solution, a novel magnetic compensation method was proposed, which contains two main steps: (1) the non-pumping compensation and (2) the sequence compensation with a very specific sequence. After these two main steps, a three-axis in situ magnetic compensation was achieved. The compensation method was suitable to design closed-loop spin-exchange relaxation-free magnetometer. By a combination of the magnetic compensation and the optimization, the magnetic field sensitivity was approximately 4 fT/Hz(1/2), which was mainly dominated by the noise of the magnetic shield.

Sharing Service Resource Information for Application Integration in a Virtual Enterprise - Modeling the Communication Protocol for Exchanging Service Resource Information

NASA Astrophysics Data System (ADS)

Yamada, Hiroshi; Kawaguchi, Akira

Grid computing and web service technologies enable us to use networked resources in a coordinated manner. An integrated service is made of individual services running on coordinated resources. In order to achieve such coordinated services autonomously, the initiator of a coordinated service needs to know detailed service resource information. This information ranges from static attributes like the IP address of the application server to highly dynamic ones like the CPU load. The most famous wide-area service discovery mechanism based on names is DNS. Its hierarchical tree organization and caching methods take advantage of the static information managed. However, in order to integrate business applications in a virtual enterprise, we need a discovery mechanism to search for the optimal resources based on the given a set of criteria (search keys). In this paper, we propose a communication protocol for exchanging service resource information among wide-area systems. We introduce the concept of the service domain that consists of service providers managed under the same management policy. This concept of the service domain is similar to that for autonomous systems (ASs). In each service domain, the service information provider manages the service resource information of service providers that exist in this service domain. The service resource information provider exchanges this information with other service resource information providers that belong to the different service domains. We also verified the protocol's behavior and effectiveness using a simulation model developed for proposed protocol.

Characterization of cross-linked cellulosic ion-exchange adsorbents: 2. Protein sorption and transport.

PubMed

Angelo, James M; Cvetkovic, Aleksandar; Gantier, Rene; Lenhoff, Abraham M

2016-03-18

Adsorption behavior in the HyperCel family of cellulosic ion-exchange materials (Pall Corporation) was characterized using methods to assess, quantitatively and qualitatively, the dynamics of protein uptake as well as static adsorption as a function of ionic strength and protein concentration using several model proteins. The three exchangers studied all presented relatively high adsorptive capacities under low ionic strength conditions, comparable to commercially available resins containing polymer functionalization aimed at increasing that particular characteristic. The strong cation- and anion-exchange moieties showed higher sensitivity to increasing salt concentrations, but protein affinity on the salt-tolerant STAR AX HyperCel exchanger remained strong at ionic strengths normally used in downstream processing to elute material fully during ion-exchange chromatography. Very high uptake rates were observed in both batch kinetics experiments and time-series confocal laser scanning microscopy, suggesting low intraparticle transport resistances relative to external film resistance, even at higher bulk protein concentrations where the opposite is typically observed. Electron microscopy imaging of protein adsorbed phases provided additional insight into particle structure that could not be resolved in previous work on the bare resins. Copyright © 2016 Elsevier B.V. All rights reserved.

Quenching mechanism of Zn(salicylaldimine) by nitroaromatics.

PubMed

Germain, Meaghan E; Vargo, Thomas R; McClure, Beth Anne; Rack, Jeffrey J; Van Patten, P Gregory; Odoi, Michael; Knapp, Michael J

2008-07-21

Nitroaromatics and nitroalkanes quench the fluorescence of Zn(Salophen) (H2Salophen = N,N'-phenylene-bis-(3,5-di- tert-butylsalicylideneimine); ZnL(R)) complexes. A structurally related family of ZnL(R) complexes (R = OMe, di-tBu, tBu, Cl, NO2) were prepared, and the mechanisms of fluorescence quenching by nitroaromatics were studied by a combined kinetics and spectroscopic approach. The fluorescent quantum yields for ZnL(R) were generally high (Phi approximately 0.3) with sub-nanosecond fluorescence lifetimes. The fluorescence of ZnL(R) was quenched by nitroaromatic compounds by a mixture of static and dynamic pathways, reflecting the ZnL(R) ligand bulk and reduction potential. Steady-state Stern-Volmer plots were curved for ZnL(R) with less-bulky substituents (R = OMe, NO2), suggesting that both static and dynamic pathways were important for quenching. Transient Stern-Volmer data indicated that the dynamic pathway dominated quenching for ZnL(R) with bulky substituents (R = tBu, DtBu). The quenching rate constants with varied nitroaromatics (ArNO2) followed the driving force dependence predicted for bimolecular electron transfer: ZnL* + ArNO2 --> ZnL(+) + ArNO2(-). A treatment of the diffusion-corrected quenching rates with Marcus theory yielded a modest reorganization energy (lambda = 25 kcal/mol), and a small self-exchange reorganization energy for ZnL*/ZnL(+) (ca. 20 kcal/mol) was estimated from the Marcus cross-relation, suggesting that metal phenoxyls may be robust biological redox cofactors. Electronic structure calculations indicated very small changes in bond distances for the ZnL --> ZnL(+) oxidation, suggesting that solvation was the dominant contributor to the observed reorganization energy. These mechanistic insights provide information that will be helpful to further develop ZnL(R) as sensors, as well as for potential photoinduced charge transfer chemistry.

The exact solution of a four-body Coulomb problem

NASA Astrophysics Data System (ADS)

Ray, Hasi

2018-03-01

The elastic collision between two H-like atoms utilizing an ab initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb interaction terms in the direct and exchange channels are treated exactly, is studied thoroughly. A coupled-channel methodology in momentum space is used to solve Lippman-Schwinger equation following the integral approach. The new SEM code [Ray, Pramana 83, 907 (2014)] in which the Born-Oppenheimer (BO) scattering amplitude acts as input to derive the SEM amplitude using partial wave analysis, is utilized to study the s-, p-, d-wave elastic phase shifts and the corresponding partial cross sections. An augmented-Born approximation is used to include the contribution of higher partial waves more accurately to determine the total/integrated elastic cross sections. The effective range theory is used to determine the scattering lengths and effective ranges in the s-wave elastic scattering. The systems studied are Ps-Ps, Ps-Mu, Ps-H, Ps-D, Ps-T, Mu-Mu, Mu-H, Mu-D, Mu-T, H-H, H-D, H-T, D-D, D-T, T-T. The SEM includes the non-adiabatic short-range effects due to exchange. The MSEM code [Ray, Pramana 83, 907 (2014)] is used to study the effect of the long-range van der Waals interaction due to induced dipole polarizabilities of the atoms in H(1s)-H(1s) elastic collision. The dependence of scattering length on the reduced mass of the system and the dependence of scattering length on the strength of long-range van der Waals interaction that varies with the minimum interatomic distance are observed. Contribution to the Topical Issue "Low Energy Positron and Electron Interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

First-Principles Study on the Ferromagnetism and Curie Temperature of Mn-Doped AlX and InX (X=N, P, As, and Sb)

NASA Astrophysics Data System (ADS)

Sato, Kazunori; Dederichs, Peter H.; Katayama-Yoshida, Hiroshi

2007-02-01

We investigate the electronic structure and magnetic properties of AlN-, AlP-, AlAs-, AlSb-, InN-, InP-, InAs-, and InSb-based dilute magnetic semiconductors (DMS) with Mn impurities from first-principles. The electronic structure of DMS is calculated by using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method in connection with the local density approximation (LDA) and the LDA+U method. Describing the magnetic properties by a classical Heisenberg model, effective exchange interactions are calculated by applying magnetic force theorem for two impurities embedded in the CPA medium. With the calculated exchange interactions, TC is estimated by using the mean field approximation, the random phase approximation and the Monte Carlo simulation. It is found that the p-d exchange model [Dietl et al.: Science 287 (2000) 1019] is adequate for a limited class of DMS and insufficient to describe the ferromagnetism in wide gap semiconductor based DMS such as (Ga,Mn)N and the presently investigated (Al,Mn)N and (In,Mn)N.

Approximation of a radial diffusion model with a multiple-rate model for hetero-disperse particle mixtures

PubMed Central

Ju, Daeyoung; Young, Thomas M.; Ginn, Timothy R.

2012-01-01

An innovative method is proposed for approximation of the set of radial diffusion equations governing mass exchange between aqueous bulk phase and intra-particle phase for a hetero-disperse mixture of particles such as occur in suspension in surface water, in riverine/estuarine sediment beds, in soils and in aquifer materials. For this purpose the temporal variation of concentration at several uniformly distributed points within a normalized representative particle with spherical, cylindrical or planar shape is fitted with a 2-domain linear reversible mass exchange model. The approximation method is then superposed in order to generalize the model to a hetero-disperse mixture of particles. The method can reduce the computational effort needed in solving the intra-particle mass exchange of a hetero-disperse mixture of particles significantly and also the error due to the approximation is shown to be relatively small. The method is applied to describe desorption batch experiment of 1,2-Dichlorobenzene from four different soils with known particle size distributions and it could produce good agreement with experimental data. PMID:18304692

The influence of computational assumptions on analysing abdominal aortic aneurysm haemodynamics.

PubMed

Ene, Florentina; Delassus, Patrick; Morris, Liam

2014-08-01

The variation in computational assumptions for analysing abdominal aortic aneurysm haemodynamics can influence the desired output results and computational cost. Such assumptions for abdominal aortic aneurysm modelling include static/transient pressures, steady/transient flows and rigid/compliant walls. Six computational methods and these various assumptions were simulated and compared within a realistic abdominal aortic aneurysm model with and without intraluminal thrombus. A full transient fluid-structure interaction was required to analyse the flow patterns within the compliant abdominal aortic aneurysms models. Rigid wall computational fluid dynamics overestimates the velocity magnitude by as much as 40%-65% and the wall shear stress by 30%-50%. These differences were attributed to the deforming walls which reduced the outlet volumetric flow rate for the transient fluid-structure interaction during the majority of the systolic phase. Static finite element analysis accurately approximates the deformations and von Mises stresses when compared with transient fluid-structure interaction. Simplifying the modelling complexity reduces the computational cost significantly. In conclusion, the deformation and von Mises stress can be approximately found by static finite element analysis, while for compliant models a full transient fluid-structure interaction analysis is required for acquiring the fluid flow phenomenon. © IMechE 2014.

Electrorheological suspensions of laponite in oil: rheometry studies.

PubMed

Parmar, K P S; Méheust, Y; Schjelderupsen, Børge; Fossum, J O

2008-03-04

We have studied the effect of an external direct current (DC) electric field ( approximately 1 kV/mm) on the rheological properties of colloidal suspensions consisting of aggregates of laponite particles in a silicone oil. Microscopy observations show that, under application of an electric field greater than a triggering electric field Ec approximately 0.6 kV/mm, laponite aggregates assemble into chain- and/or columnlike structures in the oil. Without an applied electric field, the steady-state shear behavior of such suspensions is Newtonian-like. Under application of an electric field larger than Ec, it changes dramatically as a result of the changes in the microstructure: a significant yield stress is measured, and under continuous shear the fluid is shear-thinning. The rheological properties, in particular the dynamic and static shear stress, were studied as a function of particle volume fraction for various strengths (including null) of the applied electric field. The flow curves at constant shear rate can be scaled with respect to both the particle fraction and electric field strength onto a master curve. This scaling is consistent with simple scaling arguments. The shape of the master curve accounts for the system's complexity; it approaches a standard power-law model at high Mason numbers. Both dynamic and static yield stresses are observed to depend on the particle fraction Phi and electric field E as PhibetaEalpha, with alpha approximately 1.85 and beta approximately 1 and 1.70 for the dynamic and static yield stresses, respectively. The yield stress was also determined as the critical stress at which there occurs a bifurcation in the rheological behavior of suspensions that are submitted to a constant shear stress; a scaling law with alpha approximately 1.84 and beta approximately 1.70 was obtained. The effectiveness of the latter technique confirms that such electrorheological (ER) fluids can be studied in the framework of thixotropic fluids. The method is very reproducible; we suggest that it could be used routinely for studying ER fluids. The measured overall yield stress behavior of the suspensions may be explained in terms of standard conduction models for electrorheological systems. Interesting prospects include using such systems for guided self-assembly of clay nanoparticles.

Role of temperature on static correlational properties in a spin-polarized electron gas

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

Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in; Kumar, Krishan

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with themore » simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.« less

Flow force and torque on submerged bodies in lattice-Boltzmann methods via momentum exchange.

PubMed

Giovacchini, Juan P; Ortiz, Omar E

2015-12-01

We review the momentum exchange method to compute the flow force and torque on a submerged body in lattice-Boltzmann methods by presenting an alternative derivation. Our derivation does not depend on a particular implementation of the boundary conditions at the body surface, and it relies on general principles. After the introduction of the momentum exchange method in lattice-Boltzmann methods, some formulations were introduced to compute the fluid force on static and moving bodies. These formulations were introduced in a rather intuitive, ad hoc way. In our derivation, we recover the proposals most frequently used, in some cases with minor corrections, gaining some insight into the two most used formulations. At the end, we present some numerical tests to compare different approaches on a well-known benchmark test that support the correctness of the formulas derived.

Static and Dynamic Compaction of CL-20 Powders

NASA Astrophysics Data System (ADS)

Cooper, Marcia A.; Brundage, Aaron L.; Dudley, Evan C.

2009-12-01

Hexanitrohexaazaisowurtzitane (CL-20) powders were compacted under quasi-static and dynamic loading conditions. A uniaxial compression apparatus quasi-statically compressed the powders to 90% theoretical maximum density with applied stresses up to 0.4 GPa. Dynamic compaction measurements using low-density pressings approximately 64% theoretical maximum density (TMD) were obtained in a single-stage gas gun at impact velocities between 0.17-0.95 km/s. Experiments were conducted in a reverse ballistic arrangement in which the projectile contained the CL-20 powder bed and impacted a target consisting of an aluminized window. VISAR-measured particle velocities at the explosive-window interface determined the shock Hugoniot states for pressures up to 1.3 GPa. Approved for public release, SAND2009-4810C.

Epidemics Modelings: Some New Challenges

NASA Astrophysics Data System (ADS)

Boatto, Stefanella; Khouri, Renata Stella; Solerman, Lucas; Codeço, Claudia; Bonnet, Catherine

2010-09-01

Epidemics modeling has been particularly growing in the past years. In epidemics studies, mathematical modeling is used in particular to reach a better understanding of some neglected diseases (dengue, malaria, …) and of new emerging ones (SARS, influenza A,….) of big agglomerates. Such studies offer new challenges both from the modeling point of view (searching for simple models which capture the main characteristics of the disease spreading), data analysis and mathematical complexity. We are facing often with complex networks especially when modeling the city dynamics. Such networks can be static (in first approximation) and homogeneous, static and not homogeneous and/or not static (when taking into account the city structure, micro-climates, people circulation, etc.). The objective being studying epidemics dynamics and being able to predict its spreading.

MHD Turbulence at Moderate Magnetic Reynolds Number

NASA Technical Reports Server (NTRS)

Knaepen, B.; Kassinos, S.; Carati, D.

2003-01-01

In the present article we will consider the decay of MHD turbulence under the influence of a strong external magnetic field at moderate magnetic Reynolds numbers. Typical values of R(sub m) that are considered here range from R(sub m) approx. 0.1 to R(sub m) approx. 20. As a comparison, the initial kinetic Reynolds number common to all our simulations is Re(sub L) = 199. This means that the range of Prandtl numbers explored is 5 x 10(exp -4) to 10(exp -1). Our motivation is mainly to exhibit how the transition from the QS approximation to FMHD occurs. At the lowest values of R(sub m) studied here, the QS approximation is shown to model the flow faithfully. However, for the higher values of R(sub m) considered, it is clearly inadequate but can be replaced by another approximation which will be referred to as the Quasi-Linear (QL) approximation. Another objective of the present study is to describe how variations in the magnetic Reynolds number (while maintaining all other parameters constant) affect the dynamics of the flow. This complements past studies where variations in either the strength of the external magnetic field or the kinetic Reynolds number were considered. This article is organized as follows. In section 2 we recall the definition of the quasi-static approximation. Section 3 is devoted to the description of the numerical experiments performed using the quasi-static approximation and full MHD. In section 4 we describe the quasi-linear approximation and test it numerically against full MHD. A concluding summary is given in section 5.

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.

Dynamic ambulance reallocation for the reduction of ambulance response times using system status management.

PubMed

Lam, Sean Shao Wei; Zhang, Ji; Zhang, Zhong Cheng; Oh, Hong Choon; Overton, Jerry; Ng, Yih Yng; Ong, Marcus Eng Hock

2015-02-01

Dynamically reassigning ambulance deployment locations throughout a day to balance ambulance availability and demands can be effective in reducing response times. The objectives of this study were to model dynamic ambulance allocation plans in Singapore based on the system status management (SSM) strategy and to evaluate the dynamic deployment plans using a discrete event simulation (DES) model. The geographical information system-based analysis and mathematical programming were used to develop the dynamic ambulance deployment plans for SSM based on ambulance calls data from January 1, 2011, to June 30, 2011. A DES model that incorporated these plans was used to compare the performance of the dynamic SSM strategy against static reallocation policies under various demands and travel time uncertainties. When the deployment plans based on the SSM strategy were followed strictly, the DES model showed that the geographical information system-based plans resulted in approximately 13-second reduction in the median response times compared to the static reallocation policy, whereas the mathematical programming-based plans resulted in approximately a 44-second reduction. The response times and coverage performances were still better than the static policy when reallocations happened for only 60% of all the recommended moves. Dynamically reassigning ambulance deployment locations based on the SSM strategy can result in superior response times and coverage performance compared to static reallocation policies even when the dynamic plans were not followed strictly. Copyright © 2014 Elsevier Inc. All rights reserved.

Dynamic pupillary exchange engages brain regions encoding social salience

PubMed Central

Harrison, Neil A.; Gray, Marcus A.; Critchley, Hugo D.

2008-01-01

Covert exchange of autonomic responses may shape social affective behavior, as observed in mirroring of pupillary responses during sadness processing. We examined how, independent of facial emotional expression, dynamic coherence between one's own and another's pupil size modulates regional brain activity. Fourteen subjects viewed pairs of eye stimuli while undergoing fMRI. Using continuous pupillometry biofeedback, the size of the observed pupils was varied, correlating positively or negatively with changes in participants’ own pupils. Viewing both static and dynamic stimuli activated right fusiform gyrus. Observing dynamically changing pupils activated STS and amygdala, regions engaged by non-static and salient facial features. Discordance between observed and observer's pupillary changes enhanced activity within bilateral anterior insula, left amygdala and anterior cingulate. In contrast, processing positively correlated pupils enhanced activity within left frontal operculum. Our findings suggest pupillary signals are monitored continuously during social interactions and that incongruent changes activate brain regions involved in tracking motivational salience and attentionally meaningful information. Naturalistically, dynamic coherence in pupillary change follows fluctuations in ambient light. Correspondingly, in social contexts discordant pupil response is likely to reflect divergence of dispositional state. Our data provide empirical evidence for an autonomically mediated extension of forward models of motor control into social interaction. PMID:19048432

In Situ and Ex Situ Low-Field NMR Spectroscopy and MRI Endowed by SABRE Hyperpolarization**

PubMed Central

Barskiy, Danila A.; Kovtunov, Kirill V.; Koptyug, Igor V.; He, Ping; Groome, Kirsten A.; Best, Quinn A.; Shi, Fan; Goodson, Boyd M.; Shchepin, Roman V.; Truong, Milton L.; Coffey, Aaron M.; Waddell, Kevin W.; Chekmenev, Eduard Y.

2015-01-01

By using 5.75 and 47.5 mT nuclear magnetic resonance (NMR) spectroscopy, up to 105-fold sensitivity enhancement through signal amplification by reversible exchange (SABRE) was enabled, and subsecond temporal resolution was used to monitor an exchange reaction that resulted in the buildup and decay of hyperpolarized species after parahydrogen bubbling. We demonstrated the high-resolution low-field proton magnetic resonance imaging (MRI) of pyridine in a 47.5 mT magnetic field endowed by SABRE. Molecular imaging (i.e. imaging of dilute hyperpolarized substances rather than the bulk medium) was conducted in two regimes: in situ real-time MRI of the reaction mixture (in which pyridine was hyperpolarized), and ex situ MRI (in which hyperpolarization decays) of the liquid hyperpolarized product. Low-field (milli-Tesla range, e.g. 5.75 and 47.5 mT used in this study) parahydrogen-enhanced NMR and MRI, which are free from the limitations of high-field magnetic resonance (including susceptibility-induced gradients of the static magnetic field at phase interfaces), potentially enables new imaging applications as well as differentiation of hyperpolarized chemical species on demand by exploiting spin manipulations with static and alternating magnetic fields. PMID:25367202

Frustrated spin- 1 2 molecular magnetism in the mixed-valence antiferromagnets Ba 3 M Ru 2 O 9 ( M = In , Y, Lu)

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

Ziat, D.; Aczel, Adam A.; Sinclair, R.

We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron-scattering measurements on three members of the family Ba 3MRu 2O 9, where M=In, Y, and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one spin-1/2 moment distributed equally over the two Ru sites. These molecular building blocksmore » form a frustrated, quasi-two-dimensional triangular lattice. Our zero- and longitudinal-field μSR results indicate that the molecular moments develop a collective, static magnetic ground state, with oscillations of the zero-field muon spin polarization indicative of long-range magnetic order in the Lu sample. In conclusion, the static magnetism is much more disordered in the Y and In samples, but they do not appear to be conventional spin glasses.« less

Frustrated spin- 1 2 molecular magnetism in the mixed-valence antiferromagnets Ba 3 M Ru 2 O 9 ( M = In , Y, Lu)

DOE PAGES

Ziat, D.; Aczel, Adam A.; Sinclair, R.; ...

2017-05-22

We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron-scattering measurements on three members of the family Ba 3MRu 2O 9, where M=In, Y, and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one spin-1/2 moment distributed equally over the two Ru sites. These molecular building blocksmore » form a frustrated, quasi-two-dimensional triangular lattice. Our zero- and longitudinal-field μSR results indicate that the molecular moments develop a collective, static magnetic ground state, with oscillations of the zero-field muon spin polarization indicative of long-range magnetic order in the Lu sample. In conclusion, the static magnetism is much more disordered in the Y and In samples, but they do not appear to be conventional spin glasses.« less

Parametric instability analysis of truncated conical shells using the Haar wavelet method

NASA Astrophysics Data System (ADS)

Dai, Qiyi; Cao, Qingjie

2018-05-01

In this paper, the Haar wavelet method is employed to analyze the parametric instability of truncated conical shells under static and time dependent periodic axial loads. The present work is based on the Love first-approximation theory for classical thin shells. The displacement field is expressed as the Haar wavelet series in the axial direction and trigonometric functions in the circumferential direction. Then the partial differential equations are reduced into a system of coupled Mathieu-type ordinary differential equations describing dynamic instability behavior of the shell. Using Bolotin's method, the first-order and second-order approximations of principal instability regions are determined. The correctness of present method is examined by comparing the results with those in the literature and very good agreement is observed. The difference between the first-order and second-order approximations of principal instability regions for tensile and compressive loads is also investigated. Finally, numerical results are presented to bring out the influences of various parameters like static load factors, boundary conditions and shell geometrical characteristics on the domains of parametric instability of conical shells.

76 FR 72226 - Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-22

... accordance with the rules of the exchange. Further, the Form 25 helps to focus the attention of delisting... the number of responses is evenly divided among the exchanges. Since approximately 630 responses under...

76 FR 2174 - Self-Regulatory Organizations; International Securities Exchange, LLC; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-12

... traders additional opportunities and strategies to hedge high priced securities. Currently, Exchange Rule... example if Apple, Inc. (``AAPL'') would trade at $310 \\6\\ with approximately two months remaining until...

Exact exchange potential evaluated from occupied Kohn-Sham and Hartree-Fock solutions

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

Cinal, M.; Holas, A.

2011-06-15

The reported algorithm determines the exact exchange potential v{sub x} in an iterative way using energy shifts (ESs) and orbital shifts (OSs) obtained with finite-difference formulas from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to v{sub x} and the latter for increments of ES and OS due to subsequent changes of v{sub x}. Thus, the need for solution of the differential equations for OSs, used by Kuemmel and Perdew [Phys. Rev. Lett. 90, 043004 (2003)], is bypassed. The iterated exchange potential, expressed in terms ofmore » ESs and OSs, is improved by modifying ESs at odd iteration steps and OSs at even steps. The modification formulas are related to the optimized-effective-potential equation (satisfied at convergence) written as the condition of vanishing density shift (DS). They are obtained, respectively, by enforcing its satisfaction through corrections to approximate OSs and by determining the optimal ESs that minimize the DS norm. The proposed method, successfully tested for several closed-(sub)shell atoms, from Be to Kr, within the density functional theory exchange-only approximation, proves highly efficient. The calculations using the pseudospectral method for representing orbitals give iterative sequences of approximate exchange potentials (starting with the Krieger-Li-Iafrate approximation) that rapidly approach the exact v{sub x} so that, for Ne, Ar, and Zn, the corresponding DS norm becomes less than 10{sup -6} after 13, 13, and 9 iteration steps for a given electron density. In self-consistent density calculations, orbital energies of 10{sup -4} hartree accuracy are obtained for these atoms after, respectively, 9, 12, and 12 density iteration steps, each involving just two steps of v{sub x} iteration, while the accuracy limit of 10{sup -6} to 10{sup -7} hartree is reached after 20 density iterations.« less

Exact exchange potential evaluated from occupied Kohn-Sham and Hartree-Fock solutions

NASA Astrophysics Data System (ADS)

Cinal, M.; Holas, A.

2011-06-01

The reported algorithm determines the exact exchange potential vx in an iterative way using energy shifts (ESs) and orbital shifts (OSs) obtained with finite-difference formulas from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to vx and the latter for increments of ES and OS due to subsequent changes of vx. Thus, the need for solution of the differential equations for OSs, used by Kümmel and Perdew [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.90.043004 90, 043004 (2003)], is bypassed. The iterated exchange potential, expressed in terms of ESs and OSs, is improved by modifying ESs at odd iteration steps and OSs at even steps. The modification formulas are related to the optimized-effective-potential equation (satisfied at convergence) written as the condition of vanishing density shift (DS). They are obtained, respectively, by enforcing its satisfaction through corrections to approximate OSs and by determining the optimal ESs that minimize the DS norm. The proposed method, successfully tested for several closed-(sub)shell atoms, from Be to Kr, within the density functional theory exchange-only approximation, proves highly efficient. The calculations using the pseudospectral method for representing orbitals give iterative sequences of approximate exchange potentials (starting with the Krieger-Li-Iafrate approximation) that rapidly approach the exact vx so that, for Ne, Ar, and Zn, the corresponding DS norm becomes less than 10-6 after 13, 13, and 9 iteration steps for a given electron density. In self-consistent density calculations, orbital energies of 10-4 hartree accuracy are obtained for these atoms after, respectively, 9, 12, and 12 density iteration steps, each involving just two steps of vx iteration, while the accuracy limit of 10-6 to 10-7 hartree is reached after 20 density iterations.

Evaluation of Relationship between Trunk Muscle Endurance and Static Balance in Male Students

PubMed Central

Barati, Amirhossein; SafarCherati, Afsaneh; Aghayari, Azar; Azizi, Faeze; Abbasi, Hamed

2013-01-01

Purpose Fatigue of trunk muscle contributes to spinal instability over strenuous and prolonged physical tasks and therefore may lead to injury, however from a performance perspective, relation between endurance efficient core muscles and optimal balance control has not been well-known. The purpose of this study was to examine the relationship of trunk muscle endurance and static balance. Methods Fifty male students inhabitant of Tehran university dormitory (age 23.9±2.4, height 173.0±4.5 weight 70.7±6.3) took part in the study. Trunk muscle endurance was assessed using Sørensen test of trunk extensor endurance, trunk flexor endurance test, side bridge endurance test and static balance was measured using single-limb stance test. A multiple linear regression analysis was applied to test if the trunk muscle endurance measures significantly predicted the static balance. Results There were positive correlations between static balance level and trunk flexor, extensor and lateral endurance measures (Pearson correlation test, r=0.80 and P<0.001; r=0.71 and P<0.001; r=0.84 and P<0.001, respectively). According to multiple regression analysis for variables predicting static balance, the linear combination of trunk muscle endurance measures was significantly related to the static balance (F (3,46) = 66.60, P<0.001). Endurance of trunk flexor, extensor and lateral muscles were significantly associated with the static balance level. The regression model which included these factors had the sample multiple correlation coefficient of 0.902, indicating that approximately 81% of the variance of the static balance is explained by the model. Conclusion There is a significant relationship between trunk muscle endurance and static balance. PMID:24800004

Modulation of the reaction cycle of the Na+:Ca2+, K+ exchanger.

PubMed

Vedovato, Natascia; Rispoli, Giorgio

2007-09-01

Ca(2+) concentration in retinal photoreceptor rod outer segment (OS) strongly affects the generator potential kinetics and the receptor light adaptation. The response to intense light stimuli delivered in the dark produce potential changes exceeding 40 mV: since the Ca(2+) extrusion in the OS is entirely controlled by the Na(+):Ca(2+), K(+) exchanger, it is important to assess how the exchanger ion transport rate is affected by the voltage and, in general, by intracellular factors. It is indeed known that the cardiac Na(+):Ca(2+) exchanger is regulated by Mg-ATP via a still unknown metabolic pathway. In the present work, the Na(+):Ca(2+), K(+) exchanger regulation was investigated in isolated OS, recorded in whole-cell configuration, using ionic conditions that activated maximally the exchanger in both forward and reverse mode. In all species examined (amphibia: Rana esculenta and Ambystoma mexicanum; reptilia: Gecko gecko), the forward (reverse) exchange current increased about linearly for negative (positive) voltages and exhibited outward (inward) rectification for positive (negative) voltages. Since hyperpolarisation increases Ca(2+) extrusion rate, the recovery of the dark level of Ca(2+) (and, in turn, of the generator potential) after intense light stimuli results accelerated. Mg-ATP increased the size of forward and reverse exchange current by a factor of approximately 2.3 and approximately 2.6, respectively, without modifying their voltage dependence. This indicates that Mg-ATP regulates the number of active exchanger sites and/or the exchanger turnover number, although via an unknown mechanism.

Effect of exact Coulomb-exchange calculations on band-head spectra of odd-proton nuclei

NASA Astrophysics Data System (ADS)

Koh, Meng-Hock; Nurhafiza, Mohamad Nor

2017-10-01

Previous calculations of band-head energy spectra of odd-mass heavy nuclei in the Hartree-Fock-plus-Bardeen-Cooper-Schrieffer (HF-BCS) framework showed that the agreement with data is better for odd-neutron as compared to odd-proton nuclei. The reason for a poorer agreement with data for the latter have been ascribed to the possible usage of the Slater approximation in calculating the Coulomb-exchange term. In this work, we report the effect of exact Coulomb-exchange calculations on band-head energy spectra of two odd-proton nuclei (namely 237Np and 241Am) as compared to the results obtained using the Slater approximation. We performed self-consistent blocking calculations while taking the breaking of time-reversal symmetry at the mean-field level into account due to the unpaired nucleon. The SkM* and SIII parametrizations of the Skyrme interaction have been employed to approximate the effective nucleon-nucleon interaction while a seniority force is used for the pairing channel. Contrary to what was expected, our preliminary results show no improvement on the band-head spectra as compared to data when the Coulomb-exchange term is calculated exactly.

Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

NASA Astrophysics Data System (ADS)

García-Aldea, David; Alvarellos, J. E.

2009-03-01

We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

An approximate analytical solution for interlaminar stresses in angle-ply laminates

NASA Technical Reports Server (NTRS)

Rose, Cheryl A.; Herakovich, Carl T.

1991-01-01

An improved approximate analytical solution for interlaminar stresses in finite width, symmetric, angle-ply laminated coupons subjected to axial loading is presented. The solution is based upon statically admissible stress fields which take into consideration local property mismatch effects and global equilibrium requirements. Unknown constants in the admissible stress states are determined through minimization of the complementary energy. Typical results are presented for through-the-thickness and interlaminar stress distributions for angle-ply laminates. It is shown that the results represent an improved approximate analytical solution for interlaminar stresses.

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

PubMed

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

Realizing various approximate quantum cloning with XY-type exchange interactions of flux qubits

NASA Astrophysics Data System (ADS)

Li, Na; Ye, Liu

2014-03-01

In this paper, we realize all kinds of 1 → 2 approximate quantum cloning, including optimal 1 → 2 symmetric (or asymmetric) universal quantum cloning (UQC) and phase-covariant cloning (PCC), symmetric economical phase-covariant cloning (EPCC) and real state quantum cloning, with the XY-type exchange interactions of the flux qubits which are coupled by dc superconducting quantum interference devices (SQUIDs). It is shown that our schemes can be realized with the current experimental technology.

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

Hot-flow tests of a series of 10-percent-scale turbofan forced mixing nozzles

NASA Technical Reports Server (NTRS)

Head, V. L.; Povinelli, L. A.; Gerstenmaier, W. H.

1984-01-01

An approximately 1/10-scale model of a mixed-flow exhaust system was tested in a static facility with fully simulated hot-flow cruise and takeoff conditions. Nine mixer geometries with 12 to 24 lobes were tested. The areas of the core and fan stream were held constant to maintain a bypass ratio of approximately 5. The research results presented in this report were obtained as part of a program directed toward developing an improved mixer design methodology by using a combined analytical and experimental approach. The effects of lobe spacing, lobe penetration, lobe-to-centerbody gap, lobe contour, and scalloping of the radial side walls were investigated. Test measurements included total pressure and temperature surveys, flow angularity surveys, and wall and centerbody surface static pressure measurements. Contour plots at various stations in the mixing region are presented to show the mixing effectiveness for the various lobe geometries.

An approximate theoretical method for modeling the static thrust performance of non-axisymmetric two-dimensional convergent-divergent nozzles. M.S. Thesis - George Washington Univ.

NASA Technical Reports Server (NTRS)

Hunter, Craig A.

1995-01-01

An analytical/numerical method has been developed to predict the static thrust performance of non-axisymmetric, two-dimensional convergent-divergent exhaust nozzles. Thermodynamic nozzle performance effects due to over- and underexpansion are modeled using one-dimensional compressible flow theory. Boundary layer development and skin friction losses are calculated using an approximate integral momentum method based on the classic karman-Polhausen solution. Angularity effects are included with these two models in a computational Nozzle Performance Analysis Code, NPAC. In four different case studies, results from NPAC are compared to experimental data obtained from subscale nozzle testing to demonstrate the capabilities and limitations of the NPAC method. In several cases, the NPAC prediction matched experimental gross thrust efficiency data to within 0.1 percent at a design NPR, and to within 0.5 percent at off-design conditions.

An approximate solution to improve computational efficiency of impedance-type payload load prediction

NASA Technical Reports Server (NTRS)

White, C. W.

1981-01-01

The computational efficiency of the impedance type loads prediction method was studied. Three goals were addressed: devise a method to make the impedance method operate more efficiently in the computer; assess the accuracy and convenience of the method for determining the effect of design changes; and investigate the use of the method to identify design changes for reduction of payload loads. The method is suitable for calculation of dynamic response in either the frequency or time domain. It is concluded that: the choice of an orthogonal coordinate system will allow the impedance method to operate more efficiently in the computer; the approximate mode impedance technique is adequate for determining the effect of design changes, and is applicable for both statically determinate and statically indeterminate payload attachments; and beneficial design changes to reduce payload loads can be identified by the combined application of impedance techniques and energy distribution review techniques.

The scenario-based generalization of radiation therapy margins.

PubMed

Fredriksson, Albin; Bokrantz, Rasmus

2016-03-07

We give a scenario-based treatment plan optimization formulation that is equivalent to planning with geometric margins if the scenario doses are calculated using the static dose cloud approximation. If the scenario doses are instead calculated more accurately, then our formulation provides a novel robust planning method that overcomes many of the difficulties associated with previous scenario-based robust planning methods. In particular, our method protects only against uncertainties that can occur in practice, it gives a sharp dose fall-off outside high dose regions, and it avoids underdosage of the target in 'easy' scenarios. The method shares the benefits of the previous scenario-based robust planning methods over geometric margins for applications where the static dose cloud approximation is inaccurate, such as irradiation with few fields and irradiation with ion beams. These properties are demonstrated on a suite of phantom cases planned for treatment with scanned proton beams subject to systematic setup uncertainty.

Analytical solutions for the profile of two-dimensional droplets with finite-length precursor films

NASA Astrophysics Data System (ADS)

Perazzo, Carlos Alberto; Mac Intyre, J. R.; Gomba, J. M.

2017-12-01

By means of the lubrication approximation we obtain the full family of static bidimensional profiles of a liquid resting on a substrate under partial-wetting conditions imposed by a disjoining-conjoining pressure. We show that for a set of quite general disjoining-conjoining pressure potentials, the free surface can adopt only five nontrivial static patterns; in particular, we find solutions when the height goes to zero which describe satisfactorily the complete free surface for a finite amount of fluid deposited on a substrate. To test the extension of the applicability of our solutions, we compare them with those obtained when the lubrication approximations are not employed and under conditions where the lubrication hypothesis are not strictly valid, and also with axisymmetric solutions. For a given disjoining-conjoining potential, we report a new analytical solution that accounts for all the five possible solutions.

Static analysis of a sonar dome rubber window

NASA Technical Reports Server (NTRS)

Lai, J. L.

1978-01-01

The application of NASTRAN (level 16.0.1) to the static analysis of a sonar dome rubber window (SDRW) was demonstrated. The assessment of the conventional model (neglecting the enclosed fluid) for the stress analysis of the SDRW was made by comparing its results to those based on a sophisticated model (including the enclosed fluid). The fluid was modeled with isoparametric linear hexahedron elements with approximate material properties whose shear modulus was much smaller than its bulk modulus. The effect of the chosen material property for the fluid is discussed.

Investigations of formation of quasi-static vortex-structures in granular bodies using DEM

NASA Astrophysics Data System (ADS)

Kozicki, Jan; Tejchman, Jacek

2017-06-01

The paper presents some two-dimensional simulation results of vortex-structures in cohesionless initially dense sand during quasi-static passive wall translation. The sand behaviour was simulated using the discrete element method (DEM). Sand grains were modelled by spheres with contact moments to approximately capture the irregular grain shape. In order to detect vortex-structures, the Helmholtz-Hodge decomposition of a flow displacement field from DEM calculations was used. This approach enabled us to distinguish both incompressibility and vorticity in the granular displacement field.

Optimal mapping of neural-network learning on message-passing multicomputers

NASA Technical Reports Server (NTRS)

Chu, Lon-Chan; Wah, Benjamin W.

1992-01-01

A minimization of learning-algorithm completion time is sought in the present optimal-mapping study of the learning process in multilayer feed-forward artificial neural networks (ANNs) for message-passing multicomputers. A novel approximation algorithm for mappings of this kind is derived from observations of the dominance of a parallel ANN algorithm over its communication time. Attention is given to both static and dynamic mapping schemes for systems with static and dynamic background workloads, as well as to experimental results obtained for simulated mappings on multicomputers with dynamic background workloads.

Calibration Tests of a German Log Rodmeter

NASA Technical Reports Server (NTRS)

Mottard, Elmo J.; Stillman, Everette R.

1949-01-01

A German log rodmeter of the pitot static type was calibrated in Langley tank no. 1 at speeds up to 34 knots and angles of yaw from 0 deg to plus or minus 10 3/4 degrees. The dynamic head approximated the theoretical head at 0 degrees yaw but decreased as the yaw was increased. The static head was negative and in general became more negative with increasing speed and yaw. Cavitation occurred at speeds above 31 knots at 0 deg yaw and 21 knots at 10 3/4 deg yaw.

Relaxational effects in radiating stellar collapse

NASA Astrophysics Data System (ADS)

Govender, Megan; Maartens, Roy; Maharaj, Sunil D.

1999-12-01

Relaxational effects in stellar heat transport can in many cases be significant. Relativistic Fourier-Eckart theory is inherently quasi-stationary, and cannot incorporate these effects. The effects are naturally accounted for in causal relativistic thermodynamics, which provides an improved approximation to kinetic theory. Recent results, based on perturbations of a static star, show that relaxation effects can produce a significant increase in the central temperature and temperature gradient for a given luminosity. We use a simple stellar model that allows for non-perturbative deviations from staticity, and confirms qualitatively the predictions of the perturbative models.

An approximation method for configuration optimization of trusses

NASA Technical Reports Server (NTRS)

Hansen, Scott R.; Vanderplaats, Garret N.

1988-01-01

Two- and three-dimensional elastic trusses are designed for minimum weight by varying the areas of the members and the location of the joints. Constraints on member stresses and Euler buckling are imposed and multiple static loading conditions are considered. The method presented here utilizes an approximate structural analysis based on first order Taylor series expansions of the member forces. A numerical optimizer minimizes the weight of the truss using information from the approximate structural analysis. Comparisons with results from other methods are made. It is shown that the method of forming an approximate structural analysis based on linearized member forces leads to a highly efficient method of truss configuration optimization.

A density difference based analysis of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio

2014-03-01

We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations.

METHOD FOR EXCHANGING ENERGY WITH A PLASMA BY MAGNETIC PUMPING

DOEpatents

Hall, L.S.

1963-12-31

A method of heating a plasma confined by a static magnetic field is presented. A time-varying magnetic field having a rise time to a predetermined value substantially less than its fall time is applied to a portion of the plasma. Because of the much shorter rise time, the plasma is reversibly heated. This cycle is repeated until the desired plasma temperature is reached. (AEC)

Unequal density effect on static structure factor of coupled electron layers

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

Saini, L. K., E-mail: lks@ashd.svnit.ac.in; Nayak, Mukesh G., E-mail: lks@ashd.svnit.ac.in

In order to understand the ordered phase, if any, in a real coupled electron layers (CEL), there is a need to take into account the effect of unequal layer density. Such phase is confirmed by a strong peak in a static structure factor. With the aid of quantum/dynamical version of Singwi, Tosi, Land and Sjölander (so-called qSTLS) approximation, we have calculated the intra- and interlayer static structure factors, S{sub ll}(q) and S{sub 12}(q), over a wide range of density parameter r{sub sl} and interlayer spacing d. In our present study, the sharp peak in S{sub 22}(q) has been found atmore » critical density with sufficiently lower interlayer spacing. Further, to find the resultant effect of unequal density on intra- and interlayer static structure factors, we have compared our results with that of the recent CEL system with equal layer density and isolated single electron layer.« less

Earthquake source parameters from GPS-measured static displacements with potential for real-time application

NASA Astrophysics Data System (ADS)

O'Toole, Thomas B.; Valentine, Andrew P.; Woodhouse, John H.

2013-01-01

We describe a method for determining an optimal centroid-moment tensor solution of an earthquake from a set of static displacements measured using a network of Global Positioning System receivers. Using static displacements observed after the 4 April 2010, MW 7.2 El Mayor-Cucapah, Mexico, earthquake, we perform an iterative inversion to obtain the source mechanism and location, which minimize the least-squares difference between data and synthetics. The efficiency of our algorithm for forward modeling static displacements in a layered elastic medium allows the inversion to be performed in real-time on a single processor without the need for precomputed libraries of excitation kernels; we present simulated real-time results for the El Mayor-Cucapah earthquake. The only a priori information that our inversion scheme needs is a crustal model and approximate source location, so the method proposed here may represent an improvement on existing early warning approaches that rely on foreknowledge of fault locations and geometries.

Relaciones Culturales de Mexico: Convenios de Intercambio Cultural y Asistencia Tecnica (Mexican Cultural Relations: Cultural Exchange and Technical Assistance Agreements).

ERIC Educational Resources Information Center

n10 p43-83, 1971

1971-01-01

This document is an English-language abstract (approximately 1500 words) describing briefly Mexico's cultural relations with 23 nations with which she has cultural exchange agreements. The reasons for cultural exchange are stated, such as the belief that cultural relations promote good relations among nations. The agreements concluded between…

Ion exchange of H+, Na+, Mg2+, Ca2+, Mn2+, and Ba2+, on wood pulp

Treesearch

Alan W. Rudie; Alan Ball; Narendra Patel

2006-01-01

Ion exchange selectivity coefficients were measured for the partition of metals between solution and pulp fibers. The method accurately models the ion exchange isotherms for all cation pairs evaluated and is accurate up to approximately 0.05 molar concentrations. Selectivity coefficients were determined for calcium and magnesium with each other and with hydrogen....

Controls of Carbon Exchange in a Boreal Minerogenic Mire

NASA Astrophysics Data System (ADS)

Nilsson, M.; Sagerfors, J.; Buffam, I.; Eriksson, T.; Grelle, A.; Klemedtsson, L.; Weslien, P.; Laudon, H.; Lindroth, A.

2008-12-01

Based on theories on both mire development and their response to environmental change, the current role of mires as a net carbon sink has been questioned. A rigorous evaluation of the contemporary net C-exchange in mires requires direct measurements of all relevant fluxes. We use data on carbon exchange from a boreal minerogenic oligotrophic mire (Degerö Stormyr, 64°11' N, 19°33E) to derive a contemporary carbon budget and to analyze the main controls on the C exchange. Data on the following fluxes were collected: land-atmosphere CO2 (continuous Eddy Covariance measurements, 7 years) and CH4 (static chambers during the snow free period, 4 years) exchange; DOC in precipitation; loss of TOC, CO2 and CH4 through water runoff, 4 years (continuous discharge measurement and regular C-content measurements). The annual land atmosphere exchange of CO2 (NEE) was fairly constant between years and varied between -48 - -61 gCm-2yr-1 during six out of the seven years, despite a large variation in weather combinations, the average being -53 ± 5 gCm-2yr-1. Of the net fixation of atmospheric CO2-C during the net uptake period, i.e. the growing season, approximately a third was lost during the net source period, i.e. the winter period. During the four years with measurements of methane and runoff C-export another third of the growing season uptake was lost from the mire ecosystem as methane and runoff C. While the balance between the length of the NEE uptake and the NEE loss period are most important for the annual net ecosystem carbon balance (NECB) it is central to understand the controls of the spring-summer, and the summer-autumn transitions. The onset of the net C uptake period was controlled by the interaction between the water content and the temperature of the peat moss surface. We interpret this as mainly being a control of the CO2 photosynthesis uptake by the Sphagnum mosses. The transition from being a net C sink to being a net C source is in contrast only controlled by the soil temperature. The higher the soil temperature during the months preceding the transition the earlier the mire will shift from being a C sink to become a C source. Our interpretation is that this transition is mainly controlled by the activity of the heterotrophic microorganisms. During a year with exceptional dry late summer the NEE dropped to -17 gCm-2yr-1, compared to -53±5 gCm- 2yr-1 during "normal" years. During this period the water table level was approximately 15 cm below the long-term lowest level. Data indicate that most of the reduction in NEE comes from decreased GPP while the ecosystem respiration was relatively stable between years. Including all component fluxes the mire still is a sink of atmospheric C during average weather conditions. During the years 2004 and 2005 the Net Ecosystem Balance (NECB) was -20±3.3 gCm-2yr-1. Both emission of methane and runoff export of carbon contributed significantly to the loss of carbon. During the dry year with a NEE of -17 gCm-2yr-1 the methane emission and runoff C export resulted in a NECB not different from 0.

Combination of Wavefunction and Density Functional Approximations for Describing Electronic Correlation

NASA Astrophysics Data System (ADS)

Garza, Alejandro J.

Perhaps the most important approximations to the electronic structure problem in quantum chemistry are those based on coupled cluster and density functional theories. Coupled cluster theory has been called the ``gold standard'' of quantum chemistry due to the high accuracy that it achieves for weakly correlated systems. Kohn-Sham density functionals based on semilocal approximations are, without a doubt, the most widely used methods in chemistry and material science because of their high accuracy/cost ratio. The root of the success of coupled cluster and density functionals is their ability to efficiently describe the dynamic part of the electron correlation. However, both traditional coupled cluster and density functional approximations may fail catastrophically when substantial static correlation is present. This severely limits the applicability of these methods to a plethora of important chemical and physical problems such as, e.g., the description of bond breaking, transition states, transition metal-, lanthanide- and actinide-containing compounds, and superconductivity. In an attempt to tackle this problem, nonstandard (single-reference) coupled cluster-based techniques that aim to describe static correlation have been recently developed: pair coupled cluster doubles (pCCD) and singlet-paired coupled cluster doubles (CCD0). The ability to describe static correlation in pCCD and CCD0 comes, however, at the expense of important amounts of dynamic correlation so that the high accuracy of standard coupled cluster becomes unattainable. Thus, the reliable and efficient description of static and dynamic correlation in a simultaneous manner remains an open problem for quantum chemistry and many-body theory in general. In this thesis, different ways to combine pCCD and CCD0 with density functionals in order to describe static and dynamic correlation simultaneously (and efficiently) are explored. The combination of wavefunction and density functional methods has a long history in quantum chemistry (practical implementations have appeared in the literature since the 1970s). However, this kind of techniques have not achieved widespread use due to problems such as double counting of correlation and the symmetry dilemma--the fact that wavefunction methods respect the symmetries of Hamiltonian, while modern functionals are designed to work with broken symmetry densities. Here, particular mathematical features of pCCD and CCD0 are exploited to avoid these problems in an efficient manner. The two resulting families of approximations, denoted as pCCD+DFT and CCD0+DFT, are shown to be able to describe static and dynamic correlation in standard benchmark calculations. Furthermore, it is also shown that CCD0+DFT lends itself to combination with correlation from the direct random phase approximation (dRPA). Inclusion of dRPA in the long-range via the technique of range-separation allows for the description of dispersion correlation, the remaining part of the correlation. Thus, when combined with the dRPA, CCD0+DFT can account for all three-types of electron correlation that are necessary to accurately describe molecular systems. Lastly, applications of CCD0+DFT to actinide chemistry are considered in this work. The accuracy of CCD0+DFT for predicting equilibrium geometries and vibrational frequencies of actinide molecules and ions is assessed and compared to that of well-established quantum chemical methods. For this purpose, the f0 actinyl series (UO2 2+, NpO 23+, PuO24+, the isoelectronic NUN, and Thorium (ThO, ThO2+) and Nobelium (NoO, NoO2) oxides are studied. It is shown that the CCD0+DFT description of these species agrees with available experimental data and is comparable with the results given by the highest-level calculations that are possible for such heavy compounds while being, at least, an order of magnitude lower in computational cost.

Assessing the Chemical Accuracy of Protein Structures via Peptide Acidity

PubMed Central

Anderson, Janet S.; Hernández, Griselda; LeMaster, David M.

2012-01-01

Although the protein native state is a Boltzmann conformational ensemble, practical applications often require a representative model from the most populated region of that distribution. The acidity of the backbone amides, as reflected in hydrogen exchange rates, is exquisitely sensitive to the surrounding charge and dielectric volume distribution. For each of four proteins, three independently determined X-ray structures of differing crystallographic resolution were used to predict exchange for the static solvent-exposed amide hydrogens. The average correlation coefficients range from 0.74 for ubiquitin to 0.93 for Pyrococcus furiosus rubredoxin, reflecting the larger range of experimental exchange rates exhibited by the latter protein. The exchange prediction errors modestly correlate with the crystallographic resolution. MODELLER 9v6-derived homology models at ~60% sequence identity (36% identity for chymotrypsin inhibitor CI2) yielded correlation coefficients that are ~0.1 smaller than for the cognate X-ray structures. The most recently deposited NOE-based ubiquitin structure and the original NMR structure of CI2 fail to provide statistically significant predictions of hydrogen exchange. However, the more recent RECOORD refinement study of CI2 yielded predictions comparable to the X-ray and homology model-based analyses. PMID:23182463

Development and Testing of a Refractory Millimeter-Wave Absorbent Heat Exchanger

NASA Technical Reports Server (NTRS)

Lambot, Thomas; Myrabo, Leik; Murakami, David; Parkin, Kevin

2014-01-01

Central to the Millimeter-Wave Thermal Launch System (MTLS) is the millimeter-wave absorbent heat exchanger. We have developed metallic and ceramic variants, with the key challenge being the millimeter-wave absorbent coatings for each. The ceramic heat exchanger came to fruition first, demonstrating for the first time 1800 K peak surface temperatures under illumination by a 110 GHz Gaussian beam. Absorption efficiencies of up to 80 are calculated for mullite heat exchanger tubes and up to 50 are calculated for alumina tubes. These are compared with estimates based on stratified layer and finite element analyses. The problem of how to connect the 1800 K end of the ceramic tubes to a graphite outlet manifold and nozzle is solved by press fitting, or by threading the ends of the ceramic tubes and screwing them into place. The problem of how to connect the ceramic tubes to a metallic or nylon inlet pipe is solved by using soft compliant PTFE and PVC tubes that accommodate thermal deformations of the ceramic tubes during startup and operation. We show the resulting heat exchangers in static tests using argon and helium as propellants.

Experimental cavity pressure measurements at subsonic and transonic speeds. Static-pressure results

NASA Technical Reports Server (NTRS)

Plentovich, E. B.; Stallings, Robert L., Jr.; Tracy, M. B.

1993-01-01

An experimental investigation was conducted to determine cavity flow-characteristics at subsonic and transonic speeds. A rectangular box cavity was tested in the Langley 8-Foot Transonic Pressure Tunnel at Mach numbers from 0.20 to 0.95 at a unit Reynolds number of approximately 3 x 10(exp 6) per foot. The boundary layer approaching the cavity was turbulent. Cavities were tested over a range of length-to-depth ratios (l/h) of 1 to 17.5 for cavity width-to-depth ratios of 1, 4, 8, and 16. Fluctuating- and static-pressure data in the cavity were obtained; however, only static-pressure data is analyzed. The boundaries between the flow regimes based on cavity length-to-depth ratio were determined. The change to transitional flow from open flow occurs at l/h at approximately 6-8 however, the change from transitional- to closed-cavity flow occurred over a wide range of l/h and was dependent on Mach number and cavity configuration. The change from closed to open flow as found to occur gradually. The effect of changing cavity dimensions showed that if the vlaue of l/h was kept fixed but the cavity width was decreased or cavity height was increased, the cavity pressure distribution tended more toward a more closed flow distribution.

Electrets used in measuring rocket exhaust effluents from the space shuttle's solid rocket booster during static test firing, DM-3

NASA Technical Reports Server (NTRS)

Susko, M.

1979-01-01

The purpose of this experimental research was to compare Marshall Space Flight Center's electrets with Thiokol's fixed flow air samplers during the Space Shuttle Solid Rocket Booster Demonstration Model-3 static test firing on October 19, 1978. The measurement of rocket exhaust effluents by Thiokol's samplers and MSFC's electrets indicated that the firing of the Solid Rocket Booster had no significant effect on the quality of the air sampled. The highest measurement by Thiokol's samplers was obtained at Plant 3 (site 11) approximately 8 km at a 113 degree heading from the static test stand. At sites 11, 12, and 5, Thiokol's fixed flow air samplers measured 0.0048, 0.00016, and 0.00012 mg/m3 of CI. Alongside the fixed flow measurements, the electret counts from X-ray spectroscopy were 685, 894, and 719 counts. After background corrections, the counts were 334, 543, and 368, or an average of 415 counts. An additional electred, E20, which was the only measurement device at a site approximately 20 km northeast from the test site where no power was available, obtained 901 counts. After background correction, the count was 550. Again this data indicate there was no measurement of significant rocket exhaust effluents at the test site.

Nonlocal continuum analysis of a nonlinear uniaxial elastic lattice system under non-uniform axial load

NASA Astrophysics Data System (ADS)

Hérisson, Benjamin; Challamel, Noël; Picandet, Vincent; Perrot, Arnaud

2016-09-01

The static behavior of the Fermi-Pasta-Ulam (FPU) axial chain under distributed loading is examined. The FPU system examined in the paper is a nonlinear elastic lattice with linear and quadratic spring interaction. A dimensionless parameter controls the possible loss of convexity of the associated quadratic and cubic energy. Exact analytical solutions based on Hurwitz zeta functions are developed in presence of linear static loading. It is shown that this nonlinear lattice possesses scale effects and possible localization properties in the absence of energy convexity. A continuous approach is then developed to capture the main phenomena observed regarding the discrete axial problem. The associated continuum is built from a continualization procedure that is mainly based on the asymptotic expansion of the difference operators involved in the lattice problem. This associated continuum is an enriched gradient-based or nonlocal axial medium. A Taylor-based and a rational differential method are both considered in the continualization procedures to approximate the FPU lattice response. The Padé approximant used in the continualization procedure fits the response of the discrete system efficiently, even in the vicinity of the limit load when the non-convex FPU energy is examined. It is concluded that the FPU lattice system behaves as a nonlocal axial system in dynamic but also static loading.

76 FR 30983 - Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-27

... SECURITIES AND EXCHANGE COMMISSION Submission for OMB Review; Comment Request Upon Written Request, Copies Available From: US Securities and Exchange Commission, Office of Investor Education and Advocacy... regarding information barriers between their affiliates. There are approximately 895 respondents per year...

Population inversion calculations using near resonant charge exchange as a pumping mechanism

NASA Technical Reports Server (NTRS)

Chubb, D. L.; Rose, J. R.

1972-01-01

Near resonance charge exchange between ions of a large ionization potential gas such as helium or neon and vapors of metals such as zinc, cadmium, selenium, or tellurium has produced laser action in the metal ion gas. The possibility of obtaining population inversions in near resonant charge exchange systems (Xe-Ca, Xe-Mg, Xe-Sr, Xe-Ba, Ar-Mg, N-Ca) was investigated. The analysis is an initial value problem that utilizes rate equations for the densities of relevant levels of the laser gas (Ca, Ba, Mg, or Sr) and an electron energy equation. Electron excitation rates are calculated using the Bohr-Thomson approximation for the cross section. Approximations to experimental values of the electron ionization cross section and the ion-atom charge exchange cross section are used. Preliminary results have been obtained for the Ca-Xe system and show that it is possible to obtain gains greater than 10 to the 14th power/m with inversion times up to 8x10 to the minus 7th power second. A possible charge exchange laser system using a MPD arc plasma accelerator is also described.

Density-to-Potential Inversions to Guide Development of Exchange-Correlation Approximations at Finite Temperature

NASA Astrophysics Data System (ADS)

Jensen, Daniel; Wasserman, Adam; Baczewski, Andrew

The construction of approximations to the exchange-correlation potential for warm dense matter (WDM) is a topic of significant recent interest. In this work, we study the inverse problem of Kohn-Sham (KS) DFT as a means of guiding functional design at zero temperature and in WDM. Whereas the forward problem solves the KS equations to produce a density from a specified exchange-correlation potential, the inverse problem seeks to construct the exchange-correlation potential from specified densities. These two problems require different computational methods and convergence criteria despite sharing the same mathematical equations. We present two new inversion methods based on constrained variational and PDE-constrained optimization methods. We adapt these methods to finite temperature calculations to reveal the exchange-correlation potential's temperature dependence in WDM-relevant conditions. The different inversion methods presented are applied to both non-interacting and interacting model systems for comparison. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94.

The Relationship of Static Tibial Tubercle-Trochlear Groove Measurement and Dynamic Patellar Tracking.

PubMed

Carlson, Victor R; Sheehan, Frances T; Shen, Aricia; Yao, Lawrence; Jackson, Jennifer N; Boden, Barry P

2017-07-01

The tibial tubercle to trochlear groove (TT-TG) distance is used for screening patients with a variety of patellofemoral joint disorders to determine who may benefit from patellar medialization using a tibial tubercle osteotomy. Clinically, the TT-TG distance is predominately based on static imaging with the knee in full extension; however, the predictive ability of this measure for dynamic patellar tracking patterns is unknown. To determine whether the static TT-TG distance can predict dynamic lateral displacement of the patella. Cohort study (Diagnosis); Level of evidence, 2. The static TT-TG distance was measured at full extension for 70 skeletally mature subjects with (n = 32) and without (n = 38) patellofemoral pain. The dynamic patellar tracking patterns were assessed from approximately 45° to 0° of knee flexion by use of dynamic cine-phase contrast magnetic resonance imaging. For each subject, the value of dynamic lateral tracking corresponding to the exact knee angle measured in the static images for that subject was identified. Linear regression analysis determined the predictive ability of static TT-TG distance for dynamic patellar lateral displacement for each cohort. The static TT-TG distance measured with the knee in full extension cannot accurately predict dynamic lateral displacement of the patella. There was weak predictive ability among subjects with patellofemoral pain ( r 2 = 0.18, P = .02) and no predictive capability among controls. Among subjects with patellofemoral pain and static TT-TG distances 15 mm or more, 8 of 13 subjects (62%) demonstrated neutral or medial patellar tracking patterns. The static TT-TG distance cannot accurately predict dynamic lateral displacement of the patella. A large percentage of patients with patellofemoral pain and pathologically large TT-TG distances may have neutral to medial maltracking patterns.

The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules

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

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-05-08

The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation,more » the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work. (c) 2000 American Institute of Physics.« less

A versatile and low-cost open source pipetting robot for automation of toxicological and ecotoxicological bioassays

PubMed Central

Seiler, Thomas-Benjamin; Ruchter, Nadine; Schumann, Mark; Döring, Ricarda; Cofalla, Catrina; Ostfeld, Avi; Salomons, Elad; Schüttrumpf, Holger; Hollert, Henner

2017-01-01

In the past decades, bioassays and whole-organism bioassay have become important tools not only in compliance testing of industrial chemicals and plant protection products, but also in the monitoring of environmental quality. With few exceptions, such test systems are discontinuous. They require exposure of the biological test material in small units, such as multiwell plates, during prolonged incubation periods, and do not allow online read-outs. It is mostly due to these shortcomings that applications in continuous monitoring of, e.g., drinking or surface water quality are largely missing. We propose the use of pipetting robots that can be used to automatically exchange samples in multiwell plates with fresh samples in a semi-static manner, as a potential solution to overcome these limitations. In this study, we developed a simple and low-cost, versatile pipetting robot constructed partly using open-source hardware that has a small footprint and can be used for online monitoring of water quality by means of an automated whole-organism bioassay. We tested its precision in automated 2-fold dilution series and used it for exposure of zebrafish embryos (Danio rerio)–a common model species in ecotoxicology—to cadmium chloride and permethrin. We found that, compared to conventional static or semi-static exposure scenarios, effects of the two chemicals in zebrafish embryos generally occurred at lower concentrations, and analytically verified that the increased frequency of media exchange resulted in a greater availability of the chemical. In combination with advanced detection systems this custom-made pipetting robot has the potential to become a valuable tool in future monitoring strategies for drinking and surface water. PMID:28622373

A versatile and low-cost open source pipetting robot for automation of toxicological and ecotoxicological bioassays.

PubMed

Steffens, Sebastian; Nüßer, Leonie; Seiler, Thomas-Benjamin; Ruchter, Nadine; Schumann, Mark; Döring, Ricarda; Cofalla, Catrina; Ostfeld, Avi; Salomons, Elad; Schüttrumpf, Holger; Hollert, Henner; Brinkmann, Markus

2017-01-01

In the past decades, bioassays and whole-organism bioassay have become important tools not only in compliance testing of industrial chemicals and plant protection products, but also in the monitoring of environmental quality. With few exceptions, such test systems are discontinuous. They require exposure of the biological test material in small units, such as multiwell plates, during prolonged incubation periods, and do not allow online read-outs. It is mostly due to these shortcomings that applications in continuous monitoring of, e.g., drinking or surface water quality are largely missing. We propose the use of pipetting robots that can be used to automatically exchange samples in multiwell plates with fresh samples in a semi-static manner, as a potential solution to overcome these limitations. In this study, we developed a simple and low-cost, versatile pipetting robot constructed partly using open-source hardware that has a small footprint and can be used for online monitoring of water quality by means of an automated whole-organism bioassay. We tested its precision in automated 2-fold dilution series and used it for exposure of zebrafish embryos (Danio rerio)-a common model species in ecotoxicology-to cadmium chloride and permethrin. We found that, compared to conventional static or semi-static exposure scenarios, effects of the two chemicals in zebrafish embryos generally occurred at lower concentrations, and analytically verified that the increased frequency of media exchange resulted in a greater availability of the chemical. In combination with advanced detection systems this custom-made pipetting robot has the potential to become a valuable tool in future monitoring strategies for drinking and surface water.

Modelling and simulation of a heat exchanger

NASA Technical Reports Server (NTRS)

Xia, Lei; Deabreu-Garcia, J. Alex; Hartley, Tom T.

1991-01-01

Two models for two different control systems are developed for a parallel heat exchanger. First by spatially lumping a heat exchanger model, a good approximate model which has a high system order is produced. Model reduction techniques are applied to these to obtain low order models that are suitable for dynamic analysis and control design. The simulation method is discussed to ensure a valid simulation result.

An NMR-based quenched hydrogen exchange investigation of model amyloid fibrils formed by cold shock protein A.

PubMed

Alexandrescu, A T

2001-01-01

Acid-denatured cold shock protein A (CspA) self-assembles into polymers with properties typical of amyloid fibrils. In the present work, a quenched hydrogen exchange experiment was used to probe the interactions of CspA fibrils with solvent. Exchange was initiated by incubating suspensions of fibrils in D2O, and quenched by flash freezing. Following lyophilization, exchange-quenched samples were dissolved in 90% DMSO/10% D2O, giving DMSO-denatured monomers. Intrinsic exchange rates for denatured CspA in 90% DMSO/10% D2O (pH* 4.5) were sufficiently slow (approximately 1 x 10(-3) min-1) to enable quantification of NMR signal intensity decays due to H/D exchange in the fibrils. Hydrogen exchange rate constants for CspA fibrils were found to vary less than 3-fold from a mean value of 5 x 10(-5) min-1. The uniformity of rate constants suggests that exchange is in the EX1 limit, and that the mechanism of exchange involves a cooperative dissociation of CspA monomers from fibrils, concomitant with unfolding. Previous studies indicated that the highest protection factors in native CspA are approximately 10(3), and that protection factors for the acid-denatured monomer precursors of CspA fibrils are close to unity. Because exchange in is in the EX1 regime, it is only possible to place a lower limit of at least 10(5) on protection factors in CspA fibrils. The observation that all amide protons are protected from exchange indicates that the entire CspA polypeptide chain is structured in the fibrils.

Interwoven four-compartment capillary membrane technology for three-dimensional perfusion with decentralized mass exchange to scale up embryonic stem cell culture.

PubMed

Gerlach, Jörg C; Lübberstedt, Marc; Edsbagge, Josefina; Ring, Alexander; Hout, Mariah; Baun, Matt; Rossberg, Ingrid; Knöspel, Fanny; Peters, Grant; Eckert, Klaus; Wulf-Goldenberg, Annika; Björquist, Petter; Stachelscheid, Harald; Urbaniak, Thomas; Schatten, Gerald; Miki, Toshio; Schmelzer, Eva; Zeilinger, Katrin

2010-01-01

We describe hollow fiber-based three-dimensional (3D) dynamic perfusion bioreactor technology for embryonic stem cells (ESC) which is scalable for laboratory and potentially clinical translation applications. We added 2 more compartments to the typical 2-compartment devices, namely an additional media capillary compartment for countercurrent 'arteriovenous' flow and an oxygenation capillary compartment. Each capillary membrane compartment can be perfused independently. Interweaving the 3 capillary systems to form repetitive units allows bioreactor scalability by multiplying the capillary units and provides decentralized media perfusion while enhancing mass exchange and reducing gradient distances from decimeters to more physiologic lengths of <1 mm. The exterior of the resulting membrane network, the cell compartment, is used as a physically active scaffold for cell aggregation; adjusting intercapillary distances enables control of the size of cell aggregates. To demonstrate the technology, mouse ESC (mESC) were cultured in 8- or 800-ml cell compartment bioreactors. We were able to confirm the hypothesis that this bioreactor enables mESC expansion qualitatively comparable to that obtained with Petri dishes, but on a larger scale. To test this, we compared the growth of 129/SVEV mESC in static two-dimensional Petri dishes with that in 3D perfusion bioreactors. We then tested the feasibility of scaling up the culture. In an 800-ml prototype, we cultured approximately 5 x 10(9) cells, replacing up to 800 conventional 100-mm Petri dishes. Teratoma formation studies in mice confirmed protein expression and gene expression results with regard to maintaining 'stemness' markers during cell expansion. Copyright 2010 S. Karger AG, Basel.

In situ magnetic compensation for potassium spin-exchange relaxation-free magnetometer considering probe beam pumping effect

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

Fang, Jiancheng; Wang, Tao, E-mail: wangtaowt@aspe.buaa.edu.cn; Quan, Wei

2014-06-15

A novel method to compensate the residual magnetic field for an atomic magnetometer consisting of two perpendicular beams of polarizations was demonstrated in this paper. The method can realize magnetic compensation in the case where the pumping rate of the probe beam cannot be ignored. In the experiment, the probe beam is always linearly polarized, whereas, the probe beam contains a residual circular component due to the imperfection of the polarizer, which leads to the pumping effect of the probe beam. A simulation of the probe beam's optical rotation and pumping rate was demonstrated. At the optimized points, the wavelengthmore » of the probe beam was optimized to achieve the largest optical rotation. Although, there is a small circular component in the linearly polarized probe beam, the pumping rate of the probe beam was non-negligible at the optimized wavelength which if ignored would lead to inaccuracies in the magnetic field compensation. Therefore, the dynamic equation of spin evolution was solved by considering the pumping effect of the probe beam. Based on the quasi-static solution, a novel magnetic compensation method was proposed, which contains two main steps: (1) the non-pumping compensation and (2) the sequence compensation with a very specific sequence. After these two main steps, a three-axis in situ magnetic compensation was achieved. The compensation method was suitable to design closed-loop spin-exchange relaxation-free magnetometer. By a combination of the magnetic compensation and the optimization, the magnetic field sensitivity was approximately 4 fT/Hz{sup 1/2}, which was mainly dominated by the noise of the magnetic shield.« less

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

NASA Astrophysics Data System (ADS)

Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.

2016-04-01

Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.

Effects of 3d-4f magnetic exchange interactions on the dynamics of the magnetization of Dy(III)-M(II)-Dy(III) trinuclear clusters.

PubMed

Pointillart, Fabrice; Bernot, Kevin; Sessoli, Roberta; Gatteschi, Dante

2007-01-01

[{Dy(hfac)(3)}(2){Fe(bpca)(2)}] x CHCl(3) ([Dy(2)Fe]) and [{Dy(hfac)(3)}(2){Ni(bpca)(2)}]CHCl(3) ([Dy(2)Ni]) (in which hfac(-)=1,1,1,5,5,5-hexafluoroacetylacetonate and bpca(-)=bis(2-pyridylcarbonyl)amine anion) were synthesized and characterized. Single-crystal X-ray diffraction shows that [Dy(2)Fe] and [Dy(2)Ni] are linear trinuclear complexes. Static magnetic susceptibility measurements reveal a weak ferromagnetic exchange interaction between Ni(II) and Dy(III) ions in [Dy(2)Ni], whereas the use of the diamagnetic Fe(II) ion leads to the absence of magnetic exchange interaction in [Dy(2)Fe]. Dynamic susceptibility measurements show a thermally activated behavior with the energy barrier of 9.7 and 4.9 K for the [Dy(2)Fe] and [Dy(2)Ni] complexes, respectively. A surprising negative effect of the ferromagnetic exchange interaction has been found and has been attributed to the structural conformation of these trinuclear complexes.

Course 4: Density Functional Theory, Methods, Techniques, and Applications

NASA Astrophysics Data System (ADS)

Chrétien, S.; Salahub, D. R.

Contents 1 Introduction 2 Density functional theory 2.1 Hohenberg and Kohn theorems 2.2 Levy's constrained search 2.3 Kohn-Sham method 3 Density matrices and pair correlation functions 4 Adiabatic connection or coupling strength integration 5 Comparing and constrasting KS-DFT and HF-CI 6 Preparing new functionals 7 Approximate exchange and correlation functionals 7.1 The Local Spin Density Approximation (LSDA) 7.2 Gradient Expansion Approximation (GEA) 7.3 Generalized Gradient Approximation (GGA) 7.4 meta-Generalized Gradient Approximation (meta-GGA) 7.5 Hybrid functionals 7.6 The Optimized Effective Potential method (OEP) 7.7 Comparison between various approximate functionals 8 LAP correlation functional 9 Solving the Kohn-Sham equations 9.1 The Kohn-Sham orbitals 9.2 Coulomb potential 9.3 Exchange-correlation potential 9.4 Core potential 9.5 Other choices and sources of error 9.6 Functionality 10 Applications 10.1 Ab initio molecular dynamics for an alanine dipeptide model 10.2 Transition metal clusters: The ecstasy, and the agony... 10.3 The conversion of acetylene to benzene on Fe clusters 11 Conclusions

In situ and ex situ low-field NMR spectroscopy and MRI endowed by SABRE hyperpolarization.

PubMed

Barskiy, Danila A; Kovtunov, Kirill V; Koptyug, Igor V; He, Ping; Groome, Kirsten A; Best, Quinn A; Shi, Fan; Goodson, Boyd M; Shchepin, Roman V; Truong, Milton L; Coffey, Aaron M; Waddell, Kevin W; Chekmenev, Eduard Y

2014-12-15

By using 5.75 and 47.5 mT nuclear magnetic resonance (NMR) spectroscopy, up to 10(5)-fold sensitivity enhancement through signal amplification by reversible exchange (SABRE) was enabled, and subsecond temporal resolution was used to monitor an exchange reaction that resulted in the buildup and decay of hyperpolarized species after parahydrogen bubbling. We demonstrated the high-resolution low-field proton magnetic resonance imaging (MRI) of pyridine in a 47.5 mT magnetic field endowed by SABRE. Molecular imaging (i.e. imaging of dilute hyperpolarized substances rather than the bulk medium) was conducted in two regimes: in situ real-time MRI of the reaction mixture (in which pyridine was hyperpolarized), and ex situ MRI (in which hyperpolarization decays) of the liquid hyperpolarized product. Low-field (milli-Tesla range, e.g. 5.75 and 47.5 mT used in this study) parahydrogen-enhanced NMR and MRI, which are free from the limitations of high-field magnetic resonance (including susceptibility-induced gradients of the static magnetic field at phase interfaces), potentially enables new imaging applications as well as differentiation of hyperpolarized chemical species on demand by exploiting spin manipulations with static and alternating magnetic fields. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effects of borate-based bioactive glass on neuron viability and neurite extension.

PubMed

Marquardt, Laura M; Day, Delbert; Sakiyama-Elbert, Shelly E; Harkins, Amy B

2014-08-01

Bioactive glasses have recently been shown to promote regeneration of soft tissues by positively influencing tissue remodeling during wound healing. We were interested to determine whether bioactive glasses have the potential for use in the treatment of peripheral nerve injury. In these experiments, degradable bioactive borate glass was fabricated into rods and microfibers. To study the compatibility with neurons, embryonic chick dorsal root ganglia (DRG) were cultured with different forms of bioactive borate glass. Cell viability was measured with no media exchange (static condition) or routine media exchange (transient condition). Neurite extension was measured within fibrin scaffolds with embedded glass microfibers or aligned rod sheets. Mixed cultures of neurons, glia, and fibroblasts growing in static conditions with glass rods and microfibers resulted in decreased cell viability. However, the percentage of neurons compared with all cell types increased by the end of the culture protocol compared with culture without glass. Furthermore, bioactive glass and fibrin composite scaffolds promoted neurite extension similar to that of control fibrin scaffolds, suggesting that glass does not have a significant detrimental effect on neuronal health. Aligned glass scaffolds guided neurite extension in an oriented manner. Together these findings suggest that bioactive glass can provide alignment to support directed axon growth. © 2013 Wiley Periodicals, Inc.

Asymptotic behavior of exact exchange potential of slabs

NASA Astrophysics Data System (ADS)

Engel, E.

2014-06-01

In this contribution the exact exchange potential vx of density functional theory is examined for slabs such as graphene, for which one has a Bravais lattice in the x-y directions, while the electrons are confined to the finite region -L≤z≤L in the z direction. It is demonstrated analytically that the exact vx behaves as -e2/z for z ≫L. This result extends the corresponding statement of Horowitz, Proetto, and Rigamonti [Phys. Rev. Lett. 97, 026802 (2006), 10.1103/PhysRevLett.97.026802] for jellium slabs to slabs with arbitrary periodic density distributions. Application of the exact exchange to a Si(111) slab (within the Krieger-Li-Iafrate approximation) indicates that the corrugation of the exact vx is more pronounced than that of the local density approximation for vx.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer

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

Reslan, Randa; Lopata, Kenneth; Arntsen, Christopher

2012-12-14

We use time-dependent density functional theory and time-dependent ZINDO (a semi-empirical method) to study transfer of an extra electron between a pair of pentacene molecules. A measure of the electronic transfer integral is computed in a dynamic picture via the vertical excitation energy from a delocalized anionic ground state. With increasing dimer separation, this dynamical measurement of charge transfer is shown to be significantly larger than the commonly used static approximation (i.e., LUMO+1–LUMO of the neutral dimer, or HOMO–LUMO of the charged dimer), up to an order of magnitude higher at 6 Å. These results offer a word of cautionmore » for calculations involving large separations, as in organic photovoltaics, where care must be taken when using a static picture to model charge transfer.« less

Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer

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

Reslan, Randa; Lopata, Kenneth A.; Arntsen, Christopher D.

2012-12-14

We use time-dependent density functional theory and time-dependent ZINDO (a semi-empirical method) to study transfer of an extra electron between a pair of pentacene dimers. A measure of the electronic transfer integral is computed in a dynamic picture via the vertical excitation energy from a delocalized anionic ground state. With increasing dimer separation, this dynamical measurement of charge transfer is shown to be significantly larger than the commonly used static approximation (i.e., LUMO+1 - LUMO of the neutral dimer, or HOMO - LUMO of the charged dimer), up to an order of magnitude higher at 6 Å. These results offermore » a word of caution for calculations involving large separations, as in organic photovoltaics, where care must be taken when using a static picture to model charge transfer.« less

Impact evaluation of composite floor sections

NASA Technical Reports Server (NTRS)

Boitnott, Richard L.; Fasanella, Edwin L.

1989-01-01

Graphite-epoxy floor sections representative of aircraft fuselage construction were statically and dynamically tested to evaluate their response to crash loadings. These floor sections were fabricated using a frame-stringer design typical of present aluminum aircraft without features to enhance crashworthiness. The floor sections were tested as part of a systematic research program developed to study the impact response of composite components of increasing complexity. The ultimate goal of the research program is to develop crashworthy design features for future composite aircraft. Initially, individual frames of six-foot diameter were tested both statically and dynamically. The frames were then used to construct built-up floor sections for dynamic tests at impact velocities of approximately 20 feet/sec to simulate survivable crash velocities. In addition, static tests were conducted to gain a better understanding of the failure mechanisms seen in the dynamic tests.

One-dimensional magnetic fluctuations in the spin-2 triangular lattice alpha-NaMnO2.

PubMed

Stock, C; Chapon, L C; Adamopoulos, O; Lappas, A; Giot, M; Taylor, J W; Green, M A; Brown, C M; Radaelli, P G

2009-08-14

The S=2 anisotropic triangular lattice alpha-NaMnO2 is studied by neutron inelastic scattering. Antiferromagnetic order occurs at T< or =45 K with opening of a spin gap. The spectral weight of the magnetic dynamics above the gap (Delta approximately equal to 7.5 meV) has been analyzed by the single-mode approximation. Excellent agreement with the experiment is achieved when a dominant exchange interaction (|J|/k(B) approximately 73 K), along the monoclinic b axis and a sizable easy-axis magnetic anisotropy (|D|/k(B) approximately 3 K) are considered. Despite earlier suggestions for two-dimensional spin interactions, the dynamics illustrate strongly coupled antiferromagnetic S=2 chains and cancellation of the interchain exchange due to the lattice topology. alpha-NaMnO2 therefore represents a model system where the geometric frustration is resolved through the lowering of the dimensionality of the spin interactions.

Differential equation based method for accurate approximations in optimization

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1990-01-01

This paper describes a method to efficiently and accurately approximate the effect of design changes on structural response. The key to this new method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in msot cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacement are used to approximate bending stresses.

Differential equation based method for accurate approximations in optimization

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1990-01-01

A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.

Static Analysis Numerical Algorithms

DTIC Science & Technology

2016-04-01

represented by a collection of intervals (one for each variable) or a convex polyhedron (each dimension of the affine space representing a program variable...Another common abstract domain uses a set of linear constraints (i.e. an enclosing polyhedron ) to over-approximate the joint values of several

Fatigue study of a GRP pedestrian bridge : final report.

DOT National Transportation Integrated Search

1986-01-01

Static and cyclic load tests were conducted on a 16-ft long bridge constructed with fiberglass materials. Approximately 1.6 million cycles of loads were applied to the deck to study the fatigue characteristics of the bridge. The location and magnitud...

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory.

PubMed

Eich, F G; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

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

Eich, F. G., E-mail: eichf@missouri.edu; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state andmore » exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.« less

CATION EXCHANGE BETWEEN CELLS AND PLASMA OF MAMMALIAN BLOOD

PubMed Central

Sheppard, C. W.; Martin, W. R.; Beyl, Gertrude

1951-01-01

Sodium and potassium exchange has been studied in the blood of the sheep, dog, cow, and man. The potassium exchange rate in human cells is practically unaltered by increasing the plasma potassium concentration approximately threefold. Comparing the results in different species the exchange rate for potassium shows a rough correlation with the intracellular amount of the element. Expressed in per cent of the cellular content sodium tends to exchange more rapidly than potassium. In three instances the specific activity curves deviate from the simple exponential behavior of a two compartment system. In the exchange of potassium in canine blood the deviation is caused by the presence of a rapidly exchanging fraction in the buffy coat cells. Such an effect does not account for the inhomogeneity of sodium exchange in human blood. PMID:14824508

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

Resolution analysis of finite fault source inversion using one- and three-dimensional Green's functions 2. Combining seismic and geodetic data

USGS Publications Warehouse

Wald, D.J.; Graves, R.W.

2001-01-01

Using numerical tests for a prescribed heterogeneous earthquake slip distribution, we examine the importance of accurate Green's functions (GF) for finite fault source inversions which rely on coseismic GPS displacements and leveling line uplift alone and in combination with near-source strong ground motions. The static displacements, while sensitive to the three-dimensional (3-D) structure, are less so than seismic waveforms and thus are an important contribution, particularly when used in conjunction with waveform inversions. For numerical tests of an earthquake source and data distribution modeled after the 1994 Northridge earthquake, a joint geodetic and seismic inversion allows for reasonable recovery of the heterogeneous slip distribution on the fault. In contrast, inaccurate 3-D GFs or multiple 1-D GFs allow only partial recovery of the slip distribution given strong motion data alone. Likewise, using just the GPS and leveling line data requires significant smoothing for inversion stability, and hence, only a blurred vision of the prescribed slip is recovered. Although the half-space approximation for computing the surface static deformation field is no longer justifiable based on the high level of accuracy for current GPS data acquisition and the computed differences between 3-D and half-space surface displacements, a layered 1-D approximation to 3-D Earth structure provides adequate representation of the surface displacement field. However, even with the half-space approximation, geodetic data can provide additional slip resolution in the joint seismic and geodetic inversion provided a priori fault location and geometry are correct. Nevertheless, the sensitivity of the static displacements to the Earth structure begs caution for interpretation of surface displacements, particularly those recorded at monuments located in or near basin environments. Copyright 2001 by the American Geophysical Union.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

PubMed

Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Sun, Jianwei

2015-01-13

A correct description of the anion-π interaction is essential for the design of selective anion receptors and channels and important for advances in the field of supramolecular chemistry. However, it is challenging to do accurate, precise, and efficient calculations of this interaction, which are lacking in the literature. In this article, by testing sets of 20 binary anion-π complexes of fluoride, chloride, bromide, nitrate, or carbonate ions with hexafluorobenzene, 1,3,5-trifluorobenzene, 2,4,6-trifluoro-1,3,5-triazine, or 1,3,5-triazine and 30 ternary π-anion-π' sandwich complexes composed from the same monomers, we suggest domain-based local-pair natural orbital coupled cluster energies extrapolated to the complete basis-set limit as reference values. We give a detailed explanation of the origin of anion-π interactions, using the permanent quadrupole moments, static dipole polarizabilities, and electrostatic potential maps. We use symmetry-adapted perturbation theory (SAPT) to calculate the components of the anion-π interaction energies. We examine the performance of the direct random phase approximation (dRPA), the second-order screened exchange (SOSEX), local-pair natural-orbital (LPNO) coupled electron pair approximation (CEPA), and several dispersion-corrected density functionals (including generalized gradient approximation (GGA), meta-GGA, and double hybrid density functional). The LPNO-CEPA/1 results show the best agreement with the reference results. The dRPA method is only slightly less accurate and precise than the LPNO-CEPA/1, but it is considerably more efficient (6-17 times faster) for the binary complexes studied in this paper. For 30 ternary π-anion-π' sandwich complexes, we give dRPA interaction energies as reference values. The double hybrid functionals are much more efficient but less accurate and precise than dRPA. The dispersion-corrected double hybrid PWPB95-D3(BJ) and B2PLYP-D3(BJ) functionals perform better than the GGA and meta-GGA functionals for the present test set.

Static internal performance of single expansion-ramp nozzles with thrust vectoring and reversing

NASA Technical Reports Server (NTRS)

Re, R. J.; Berrier, B. L.

1982-01-01

The effects of geometric design parameters on the internal performance of nonaxisymmetric single expansion-ramp nozzles were investigated at nozzle pressure ratios up to approximately 10. Forward-flight (cruise), vectored-thrust, and reversed-thrust nozzle operating modes were investigated.

Flutter of Hybrid Laminated Flat Panels with Simply Supported Edges in Supersonic Flow

NASA Astrophysics Data System (ADS)

Barai, A.; Durvasula, S.

1994-01-01

Flutter of hybrid laminated flat panels in supersonic flow is studied by using first order shear deformation theory in conjunction with the assumed mode method. Both the quasi-static approximation and piston theory are used for aerodynamic force calculations at supersonic speeds. The flutter stability boundaries are determined by using the frequency coalescence criterion with the quasi-static approximation and Movchan-Krumhaar's criterion with the piston theory aerodynamics. Numerical calculations are presented for hybrid laminates consisting of graphite, Kevlar and glass fibres in an epoxy matrix. The effects of hybridization, shear deformation, ply orientation and aspect ratio are studied. The critical dynamic pressure parameter of a hybrid laminate lies between the values for laminates made with all plies of higher stiffness and with all plies of lower stiffness, respectively. The role of aerodynamic damping is found to be particularly important in determining the aeroelastic stability boundaries of laminated composite panels. Shear flexibility reduces the critical dynamic pressure parameter, but the reduction is insignificant for thin panels.

Prediction of Mean and Design Fatigue Lives of Self Compacting Concrete Beams in Flexure

NASA Astrophysics Data System (ADS)

Goel, S.; Singh, S. P.; Singh, P.; Kaushik, S. K.

2012-02-01

In this paper, result of an investigation conducted to study the flexural fatigue characteristics of self compacting concrete (SCC) beams in flexure are presented. An experimental programme was planned in which approximately 60 SCC beam specimens of size 100 × 100 × 500 mm were tested under flexural fatigue loading. Approximately 45 static flexural tests were also conducted to facilitate fatigue testing. The flexural fatigue and static flexural strength tests were conducted on a 100 kN servo-controlled actuator. The fatigue life data thus obtained have been used to establish the probability distributions of fatigue life of SCC using two-parameter Weibull distribution. The parameters of the Weibull distribution have been obtained by different methods of analysis. Using the distribution parameters, the mean and design fatigue lives of SCC have been estimated and compared with Normally vibrated concrete (NVC), the data for which have been taken from literature. It has been observed that SCC exhibits higher mean and design fatigue lives compared to NVC.

Pile mixing increases greenhouse gas emissions during composting of dairy manure.

PubMed

Ahn, H K; Mulbry, W; White, J W; Kondrad, S L

2011-02-01

The effect of pile mixing on greenhouse gas (GHG) emissions during dairy manure composting was determined using large flux chambers designed to completely cover replicate pilot-scale compost piles. GHG emissions from compost piles that were mixed four times during the 80 day trial were approximately 20% higher than emissions from unmixed (static) piles. For both treatments, carbon dioxide (CO(2)), methane (CH(4)), and nitrous oxide (N(2)O) accounted for 75-80%, 18-21%, and 2-4% of GHG emissions, respectively. Seventy percent of CO(2) emissions and 95% of CH(4) emissions from all piles occurred within first 23 days. By contrast, 80-95% of N(2)O emissions occurred after this period. Mixed and static piles released 2 and 1.6 kg GHG (CO(2)-Eq.) for each kg of degraded volatile solids (VS), respectively. Our results suggest that to minimize GHG emissions, farmers should store manure in undisturbed piles or delay the first mixing of compost piles for approximately 4 weeks. Published by Elsevier Ltd.

Droplet Evolution and Refinement During Liquid-Liquid Decomposition of Zn-6 Wt Pct Bi Immiscible Alloy Under High Static Magnetic Fields

NASA Astrophysics Data System (ADS)

Zheng, Tianxiang; Zhong, Yunbo; Wang, Jiang; Ren, Zhongming; Ren, Weili; Lei, Zuosheng; Debray, Francois; Beaugnon, Eric; Wei, Xicheng

2018-05-01

In situ solidification experiments on Zn-6 wt pct Bi immiscible alloys were conducted to investigate the droplet evolution under high static magnetic fields (HSMFs). The results showed that a microstructure with extremely fine Bi-rich particles distributed in the matrix can be obtained under an HSMF of 29 T. The average diameter of the Bi-rich phase decreased with the increasing magnetic flux density. Stokes sedimentation disappeared when the HSMF was larger than 18 T. Starting at an HSMF of 18 T, Bi-rich droplets grew via pure diffusion in the liquid matrix. The HSMF decreased the spacing of the droplet arrays when the cooling rate (R) was approximately 1600 °C/min. The formation of a Zn-rich phase surrounded by a Bi-rich shell at HSMFs below 18 T, when R was approximately 60 °C/min, was attributed to the thermoelectric magnetic force.

Static, noise, and transition tests of a combined-surface-blowing V/STOL lift/propulsion system

NASA Technical Reports Server (NTRS)

Schoen, A. H.; Kolesar, C. E.; Schaeffer, E. G.

1977-01-01

Efficient thrust vectoring and high levels of circulatory lift were obtained in tests of a half model V/STOL airplane by using a type of externally blown jet flap in which the jet exhaust from wing-mounted cruise fans is directed over both upper and lower surfaces of a flapped wing. Approximately 90% thrust recovery with 87 deg of thrust vectoring was achieved under static conditions using 89 deg of trailing edge flap deflection. The approximately 10% loss appears to be associated primarily with pressure losses due to the flap brackets or slot entries. The jet induced lift was shown to be 55% of the theoretical value for a fullspan jet-flapped wing, even though only 27.5% of the wingspan was immersed in the jet. Steady rate of descent capability in excess of 1,000 feet per minute is predicted. The possibility of significant aerodynamic-noise cancelling when blowing over both surfaces at high velocities is indicated.

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Numerical Study of Wave Propagation in a Non-Uniform Flow

NASA Technical Reports Server (NTRS)

Povitsky, Alex; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

The propagation of acoustic waves originating from cylindrical and spherical pulses, in a non-uniform mean flow, and in the presence of a reflecting wall is investigated by Hardin and Pope approach using compact approximation of spatial derivatives. The 2-D and 3-D stagnation flows and a flow around a cylinder are taken as prototypes of real world flows with strong gradients of mean pressure and velocity. The intensity and directivity of acoustic wave patterns appear to be quite different from the benchmark solutions obtained in a static environment for the same geometry. The physical reasons for amplification and weakening of sound are discussed in terms of dynamics of wave profile and redistribution of acoustic energy and its potential and kinetic components. For an acoustic wave in the flow around a cylinder, the observed mean acoustic pressure is approximately doubled (upstream pulse position) and halved (downstream pulse position) in comparison with the sound propagation in static ambient conditions.

Physical Covering for Control of Escherichia coli O157:H7 and Salmonella spp. in Static and Windrow Composting Processes

PubMed Central

Yossa, Irene; Macarisin, Dumitru; Millner, Patricia

2015-01-01

This study investigated the effect of a 30-cm covering of finished compost (FC) on survival of Escherichia coli O157:H7 and Salmonella spp. in active static and windrow composting systems. Feedstocks inoculated with E. coli O157:H7 (7.41 log CFU/g) and Salmonella (6.46 log CFU/g) were placed in biosentry tubes (7.5-cm diameter, 30-cm height) at three locations: (i and ii) two opposing sides at the interface between the FC cover layer (where present) and the feedstock material (each positioned approximately 10 cm below the pile's surface) and (iii) an internal location (top) (approximately 30 cm below the surface). On specific sampling days, surviving populations of inoculated E. coli O157:H7 and Salmonella, generic E. coli, and coliforms in compost samples were determined. Salmonella spp. were reduced significantly within 24 h in windrow piles and were below the detection limit after 3 and 7 days at internal locations of windrow and static piles containing FC covering, respectively. Likewise, E. coli O157:H7 was undetectable after 1 day in windrow piles covered with finished compost. Use of FC as a covering layer significantly increased the number of days that temperatures in the windrows remained ≥55°C at all locations and in static piles at internal locations. These time-temperature exposures resulted in rapid reduction of inoculated pathogens, and the rate of bacterial reduction was rapid in windrow piles. The sample location significantly influenced the survival of these pathogens at internal locations compared to that at interface locations of piles. Finished compost covering of compost piles aids in the reduction of pathogens during the composting process. PMID:25576620

Constant-Differential-Pressure Two-Fluid Accumulator

NASA Technical Reports Server (NTRS)

Piecuch, Benjamin; Dalton, Luke T.

2010-01-01

A two-fluid accumulator has been designed, built, and demonstrated to provide an acceptably close approximation to constant differential static pressure between two fluids over the full ranges of (1) accumulator stroke, (2) rates of flow of the fluids, and (3) common static pressure applied to the fluids. Prior differential- pressure two-fluid accumulators are generally not capable of maintaining acceptably close approximations to constant differential pressures. The inadequacies of a typical prior differential-pressure two-fluid accumulator can be summarized as follows: The static differential pressure is governed by the intrinsic spring rate (essentially, the stiffness) of an accumulator tank. The spring rate can be tailored through selection of the tank-wall thickness, selection of the number and/or shape of accumulator convolutions, and/or selection of accumulator material(s). Reliance on the intrinsic spring rate of the tank results in three severe limitations: (1) The spring rate and the expulsion efficiency tend to be inversely proportional to each other: that is to say, as the stiffness (and thus the differential pressure) is increased, the range of motion of the accumulator is reduced. (2) As the applied common static pressure increases, the differential pressure tends to decrease. An additional disadvantage, which may or may not be considered limiting, depending on the specific application, is that an increase in stiffness entails an increase in weight. (3) The additional weight required by a low expulsion efficiency accumulator eliminates the advantage given to such gas storage systems. The high expulsion efficiency provided by this two-fluid accumulator allows for a lightweight, tightly packaged system, which can be used in conjunction with a fuel cell-based system.

A time correlation function theory describing static field enhanced third order optical effects at interfaces.

PubMed

Neipert, Christine; Space, Brian

2006-12-14

Sum vibrational frequency spectroscopy, a second order optical process, is interface specific in the dipole approximation. At charged interfaces, there exists a static field, and as a direct consequence, the experimentally detected signal is a combination of enhanced second and static field induced third order contributions. There is significant evidence in the literature of the importance/relative magnitude of this third order contribution, but no previous molecularly detailed approach existed to separately calculate the second and third order contributions. Thus, for the first time, a molecularly detailed time correlation function theory is derived here that allows for the second and third order contributions to sum frequency vibrational spectra to be individually determined. Further, a practical, molecular dynamics based, implementation procedure for the derived correlation functions that describe the third order phenomenon is also presented. This approach includes a novel generalization of point atomic polarizability models to calculate the hyperpolarizability of a molecular system. The full system hyperpolarizability appears in the time correlation functions responsible for third order contributions in the presence of a static field.

Structural characterization of a first-generation articulated-truss joint for space crane application

NASA Technical Reports Server (NTRS)

Sutter, Thomas R.; Wu, K. Chauncey; Riutort, Kevin T.; Laufer, Joseph B.; Phelps, James E.

1992-01-01

A first-generation space crane articulated-truss joint was statically and dynamically characterized in a configuration that approximated an operational environment. The articulated-truss joint was integrated into a test-bed for structural characterization. Static characterization was performed by applying known loads and measuring the corresponding deflections to obtain load-deflection curves. Dynamic characterization was performed using modal testing to experimentally determine the first six mode shapes, frequencies, and modal damping values. Static and dynamic characteristics were also determined for a reference truss that served as a characterization baseline. Load-deflection curves and experimental frequency response functions are presented for the reference truss and the articulated-truss joint mounted in the test-bed. The static and dynamic experimental results are compared with analytical predictions obtained from finite element analyses. Load-deflection response is also presented for one of the linear actuators used in the articulated-truss joint. Finally, an assessment is presented for the predictability of the truss hardware used in the reference truss and articulated-truss joint based upon hardware stiffness properties that were previously obtained during the Precision Segmented Reflector (PSR) Technology Development Program.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

NASA Astrophysics Data System (ADS)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice

NASA Astrophysics Data System (ADS)

Starykh, Oleg

2007-03-01

The Triangular lattice spin-1/2 Heisenberg AntiFerromagnet (TAF) is a prototypical model of frustrated quantum magnetism. While it is believed to exhibit long-range order in the isotropic limit, changes such as spatial anisotropy can alter the delicate balance amongst competing ground states. I will describe the static and dynamic properties of the spatially anisotropic TAF, with inter-chain diagonal exchange J' much weaker than the intrachain exchange J. Treating J' as a perturbation of decoupled Heisenberg spin-1/2 chains, I find that the ground state is spontaneously dimerized in a four-fold degenerate zig-zag pattern. This dimerization instability is driven by quantum fluctuations, which are dramatically enhanced here by the frustrated nature of inter-chain exchange. A magnetic field partially relieves frustration, by canting the spins along the field direction, and causes a quantum phase transition into a magnetically-ordered spin-density-wave phase. This is followed by cone and, finally, fully polarized (saturated) phases, as a function of increasing magnetic field. I show that many of these features are in fact observed in experiments on the celebrated material Cs2CuCl4 (J'/J =1/3). I will also discuss the significant modification of the phase diagram by symmetry-breaking anisotropic Dzyaloshinskii-Moriya (DM) interactions, present in this interesting magnet. In addition to static and thermodynamic properties, the proposed ``one-dimensional'' approach offers a compelling explanation of the unusual experimentally measured dynamical structure factor of Cs2CuCl4 in terms of descendants of one-dimensional spinons. Quite generally, I find characteristic features of a momentum-dependent spinon bound state and a dispersing incoherent excitation in the structure factor, in agreement with experiments.

Approximate calculation of multispar cantilever and semicantilever wings with parallel ribs under direct and indirect loading

NASA Technical Reports Server (NTRS)

Sanger, Eugen

1932-01-01

A method is presented for approximate static calculation, which is based on the customary assumption of rigid ribs, while taking into account the systematic errors in the calculation results due to this arbitrary assumption. The procedure is given in greater detail for semicantilever and cantilever wings with polygonal spar plan form and for wings under direct loading only. The last example illustrates the advantages of the use of influence lines for such wing structures and their practical interpretation.

Cloning, characterization, and chromosomal mapping of a human electroneutral Na(+)-driven Cl-HCO3 exchanger.

PubMed

Grichtchenko, I I; Choi, I; Zhong, X; Bray-Ward, P; Russell, J M; Boron, W F

2001-03-16

The electroneutral Na(+)-driven Cl-HCO3 exchanger is a key mechanism for regulating intracellular pH (pH(i)) in neurons, glia, and other cells. Here we report the cloning, tissue distribution, chromosomal location, and functional characterization of the cDNA of such a transporter (NDCBE1) from human brain (GenBank accession number AF069512). NDCBE1, which encodes 1044 amino acids, is 34% identical to the mammalian anion exchanger (AE2); approximately 50% to the electrogenic Na/HCO3 cotransporter (NBCe1) from salamander, rat, and humans; approximately 73% to mammalian electroneutral Na/HCO3 cotransporters (NBCn1); 71% to mouse NCBE; and 47% to a Na(+)-driven anion exchanger (NDAE1) from Drosophila. Northern blot analysis of NDCBE1 shows a robust approximately 12-kilobase signal in all major regions of human brain and in testis, and weaker signals in kidney and ovary. This human gene (SLC4A8) maps to chromosome 12q13. When expressed in Xenopus oocytes and running in the forward direction, NDCBE1 is electroneutral and mediates increases in both pH(i) and [Na(+)](i) (monitored with microelectrodes) that require HCO3(-) and are blocked by 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid (DIDS). The pH(i) increase also requires extracellular Na(+). The Na(+):HCO3(-) stoichiometry is 1:2. Forward-running NDCBE1 mediates a 36Cl efflux that requires extracellular Na(+) and HCO3(-) and is blocked by DIDS. Running in reverse, NDCBE1 requires extracellular Cl(-). Thus, NDCBE1 encodes a human, electroneutral Na(+)-driven Cl-HCO3 exchanger.

WKB calculation of multiple spin exchange in monolayer solid 3He

NASA Astrophysics Data System (ADS)

Ashizawa, Hisayuki; Hirashima, D. S.

2000-10-01

An insight is given into the multiple spin exchange in the registered 3×3 phase of solid 3He adsorbed on graphite with a WKB calculation taking account of the corrugation of the substrate potential. The corrugation is essential for this phase to be realized, and is found to suppress the exchange processes of many (>=4) particles to make only the two- and the three-spin exchanges relevant. When the magnitude of the corrugation is modest, the exchange can be ferromagnetic, in agreement with the experiment by Ikegami et al. [Phys. Rev. Lett. 81, 2478 (1998)]. Validity and limitation of the WKB approximation are also discussed.

Flexible chain molecules in the marginal and concentrated regimes: universal static scaling laws and cross-over predictions.

PubMed

Laso, Manuel; Karayiannis, Nikos Ch

2008-05-07

We present predictions for the static scaling exponents and for the cross-over polymer volumetric fractions in the marginal and concentrated solution regimes. Corrections for finite chain length are made. Predictions are based on an analysis of correlated fluctuations in density and chain length, in a semigrand ensemble in which mers and solvent sites exchange identities. Cross-over volumetric fractions are found to be chain length independent to first order, although reciprocal-N corrections are also estimated. Predicted scaling exponents and cross-over regimes are compared with available data from extensive off-lattice Monte Carlo simulations [Karayiannis and Laso, Phys. Rev. Lett. 100, 050602 (2008)] on freely jointed, hard-sphere chains of average lengths from N=12-500 and at packing densities from dilute ones up to the maximally random jammed state.

Hetero-diffusion of Au epitaxy on stepped Ag(110) surface: Study of the jump rate and diffusion coefficient

NASA Astrophysics Data System (ADS)

Benlattar, M.; El koraychy, E.; Kotri, A.; Mazroui, M.

2017-12-01

We have used molecular dynamics simulations combined with an interatomic potential derived from the embedded atom method, to investigate the hetero-diffusion of Au adatom near a stepped Ag(110) surface with the height of one monoatomic layer. The activation energies for different diffusion processes, which occur on the terrace and near the step edge, are calculated both by molecular statics and molecular dynamics simulations. Static energies are found by the drag method, whereas the dynamic barriers are computed at high temperature from the Arrhenius plots. Our numerical results reveal that the jump process requires very high activation energy compared to the exchange process either on the terrace or near the step edge. In this work, other processes, such as upward and downward diffusion at step edges, have also been discussed.

Development of wide-angle 2D light scattering static cytometry

NASA Astrophysics Data System (ADS)

Xie, Linyan; Liu, Qiao; Shao, Changshun; Su, Xuantao

2016-10-01

We have recently developed a 2D light scattering static cytometer for cellular analysis in a label-free manner, which measures side scatter (SSC) light in the polar angular range from 79 to 101 degrees. Compared with conventional flow cytometry, our cytometric technique requires no fluorescent labeling of the cells, and static cytometry measurements can be performed without flow control. In this paper we present an improved label-free static cytometer that can obtain 2D light scattering patterns in a wider angular range. By illuminating the static microspheres on chip with a scanning optical fiber, wide-angle 2D light scattering patterns of single standard microspheres with a mean diameter of 3.87 μm are obtained. The 2D patterns of 3.87 μm microspheres contain both large-angle forward scatter (FSC) and SSC light in the polar angular range from 40 to 100 degrees, approximately. Experimental 2D patterns of 3.87 μm microspheres are in good agreement with Mie theory simulated ones. The wide-angle light scattering measurements may provide a better resolution for particle analysis as compared with the SSC measurements. Two dimensional light scattering patterns of HL-60 human acute leukemia cells are obtained by using our static cytometer. Compared with SSC 2D light scattering patterns, wide-angle 2D patterns contain richer information of the HL-60 cells. The obtaining of 2D light scattering patterns in a wide angular range could help to enhance the capabilities of our label-free static cytometry for cell analysis.

A computer program for the geometrically nonlinear static and dynamic analysis of arbitrarily loaded shells of revolution, theory and users manual

NASA Technical Reports Server (NTRS)

Ball, R. E.

1972-01-01

A digital computer program known as SATANS (static and transient analysis, nonlinear, shells) for the geometrically nonlinear static and dynamic response of arbitrarily loaded shells of revolution is presented. Instructions for the preparation of the input data cards and other information necessary for the operation of the program are described in detail and two sample problems are included. The governing partial differential equations are based upon Sanders' nonlinear thin shell theory for the conditions of small strains and moderately small rotations. The governing equations are reduced to uncoupled sets of four linear, second order, partial differential equations in the meridional and time coordinates by expanding the dependent variables in a Fourier sine or cosine series in the circumferential coordinate and treating the nonlinear modal coupling terms as pseudo loads. The derivatives with respect to the meridional coordinate are approximated by central finite differences, and the displacement accelerations are approximated by the implicit Houbolt backward difference scheme with a constant time interval. The boundaries of the shell may be closed, free, fixed, or elastically restrained. The program is coded in the FORTRAN 4 language and is dimensioned to allow a maximum of 10 arbitrary Fourier harmonics and a maximum product of the total number of meridional stations and the total number of Fourier harmonics of 200. The program requires 155,000 bytes of core storage.

Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

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

Diniz, Ginetom S., E-mail: ginetom@gmail.com; Ulloa, Sergio E.

2014-07-14

We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size andmore » state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.« less

Interface adjustment and exchange coupling in the IrMn/NiFe system

NASA Astrophysics Data System (ADS)

Spizzo, F.; Tamisari, M.; Chinni, F.; Bonfiglioli, E.; Del Bianco, L.

2017-01-01

The exchange bias effect was investigated, in the 5-300 K temperature range, in samples of IrMn [100 Å]/NiFe [50 Å] (set A) and in samples with inverted layer-stacking sequence (set B), produced at room temperature by DC magnetron sputtering in a static magnetic field of 400 Oe. The samples of each set differ for the nominal thickness (tCu) of a Cu spacer, grown at the interface between the antiferromagnetic and ferromagnetic layers, which was varied between 0 and 2 Å. It has been found out that the Cu insertion reduces the values of the exchange field and of the coercivity and can also affect their thermal evolution, depending on the stack configuration. Indeed, the latter also determines a peculiar variation of the exchange bias properties with time, shown and discussed with reference to the samples without Cu of the two sets. The results have been explained considering that, in this system, the exchange coupling mechanism is ruled by the glassy magnetic behavior of the IrMn spins located at the interface with the NiFe layer. Varying the stack configuration and tCu results in a modulation of the structural and magnetic features of the interface, which ultimately affects the spins dynamics of the glassy IrMn interfacial component.

Influence of Dynamic Hydraulic Conditions on Nitrogen Cycling in Column Experiments

NASA Astrophysics Data System (ADS)

Gassen, Niklas; von Netzer, Frederick; Ryabenko, Evgenia; Lüders, Tillmann; Stumpp, Christine

2015-04-01

In order to improve management strategies of agricultural nitrogen input, it is of major importance to further understand which factors influence turnover processes within the nitrogen cycle. Many studies have focused on the fate of nitrate in hydrological systems, but up to date only little is known about the influence of dynamic hydraulic conditions on the fate of nitrate at the soil-groundwater interface. We conducted column experiments with natural sediment and compared a system with a fluctuating water table to systems with different water content and static conditions under the constant input of ammonia into the system. We used hydrochemical methods in order to trace nitrogen species, 15N isotope methods to get information about dominating turnover processes and microbial community analysis in order to connect hydrochemical and microbial information. We found that added ammonia was removed more effectively under dynamic hydraulic conditions than under static conditions. Furthermore, denitrification is the dominant process under saturated, static conditions, while nitrification is more important under unsaturated, static conditions. We conclude that a fluctuating water table creates hot spots where both nitrification and denitrification processes can occur spatially close to each other and therefore remove nitrogen more effectively from the system. Furthermore, the fluctuating water table enhances the exchange of solutes and triggers hot moments of solute turnover. Therefore we conclude that a fluctuating water table can amplify hot spots and trigger hot moments of nitrogen cycling.

Broadband Monopole Antenna

DTIC Science & Technology

2017-09-14

surrounded by a series of shells 14, 16 and 18 of anisotropic dielectric material. In this embodiment, each of the shells 14, 16, or 18 is cylindrical in...static polarizability of approximately 10 Attorney Docket No. 300161 7 of 13 times that of free space, satisfying the definition of an anisotropic

What's the Problem? Familiarity Working Memory, and Transfer in a Problem-Solving Task.

PubMed

Kole, James A; Snyder, Hannah R; Brojde, Chandra L; Friend, Angela

2015-01-01

The contributions of familiarity and working memory to transfer were examined in the Tower of Hanoi task. Participants completed 3 different versions of the task: a standard 3-disk version, a clothing exchange task that included familiar semantic content, and a tea ceremony task that included unfamiliar semantic content. The constraints on moves were equivalent across tasks, and each could be solved with the same sequence of movements. Working memory demands were manipulated by the provision of a (static or dynamic) visual representation of the problem. Performance was equivalent for the standard Tower of Hanoi and clothing exchange tasks but worse for the tea ceremony task, and it decreased with increasing working memory demands. Furthermore, the standard Tower of Hanoi task and clothing exchange tasks independently, additively, and equivalently transferred to subsequent tasks, whereas the tea ceremony task did not. The results suggest that both familiarity and working memory demands determine overall level of performance, whereas familiarity influences transfer.

Static internal performance of a two-dimensional convergent nozzle with thrust-vectoring capability up to 60 deg

NASA Technical Reports Server (NTRS)

Leavitt, L. D.

1985-01-01

An investigation was conducted at wind-off conditions in the static-test facility of the Langley 16-Foot Transonic Tunnel to determine the internal performance characteristics of a two-dimensional convergent nozzle with a thrust-vectoring capability up to 60 deg. Vectoring was accomplished by a downward rotation of a hinged upper convergent flap and a corresponding rotation of a center-pivoted lower convergent flap. The effects of geometric thrust-vector angle and upper-rotating-flap geometry on internal nozzle performance characteristics were investigated. Nozzle pressure ratio was varied from 1.0 (jet off) to approximately 5.0.

Instability of meridional axial system in f( R) gravity

NASA Astrophysics Data System (ADS)

Sharif, M.; Yousaf, Z.

2015-05-01

We analyze the dynamical instability of a non-static reflection axial stellar structure by taking into account the generalized Euler equation in metric f( R) gravity. Such an equation is obtained by contracting the Bianchi identities of the usual anisotropic and effective stress-energy tensors, which after using a radial perturbation technique gives a modified collapse equation. In the realm of the gravity model, we investigate instability constraints at Newtonian and post-Newtonian approximations. We find that the instability of a meridional axial self-gravitating system depends upon the static profile of the structure coefficients, while f( R) extra curvature terms induce the stability of the evolving celestial body.

Bonding in the first-row diatomic molecules within the local spin-density approximation

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

Painter, G.S.; Averill, F.W.

1982-08-15

The Hohenberg-Kohn-Sham density-functional equations in the local spin-density approximation (LSDA) have been solved with essentially no loss of accuracy for dimers of the first row of the Periodic Table with the use of a fully-self-consistent spin-polarized Gaussian-orbital approach. Spectroscopic constants (binding energies, equilibrium separations, and ground-state vibrational frequencies) have been derived from the calculated potential-energy curves. Intercomparison of results obtained using the exchange-correlation functionals of Slater (scaled exchange or X..cap alpha..), Gunnarsson and Lundqvist (GL), and Vosko, Wilk, and Nusair (VWN) permits assessment of the relative merits of each and serves to identify general shortcomings in the LSDA. Basic trendsmore » are similar for each functional, but the treatment of the spin dependence of the exchange-correlation energy in the GL and VWN functionals yields a variation of the binding energy across the series which is more systematic than that in the X..cap alpha.. approximation. Agreement between the present results and those of Dunlap, Connolly, and Sabin in the X..cap alpha.., approximation confirms the accuracy of the variational charge-density-fit procedure used in the latter work. The refinements in correlation treatment within the VWN functional are reflected in improvements in binding energies which are only slight for most dimers in the series. This behavior is attributed to the error remaining in the exchange channel within the LSDA and demonstrates the necessity for self-interaction corrections for more accurate binding-energy determinations. Within the current LSDA, absolute accuracies of the VWN functional for the first-row dimers are within 2.3 eV for binding energies, 0.07 a.u. for bond lengths, and approx.200 cm/sup -1/ for vibrational frequencies.« less

Substrate water exchange in photosystem II depends on the peripheral proteins.

PubMed

Hillier, W; Hendry, G; Burnap, R L; Wydrzynski, T

2001-12-14

The (18)O exchange rates for the substrate water bound in the S(3) state were determined in different photosystem II sample types using time-resolved mass spectrometry. The samples included thylakoid membranes, salt-washed Triton X-100-prepared membrane fragments, and purified core complexes from spinach and cyanobacteria. For each sample type, two kinetically distinct isotopic exchange rates could be resolved, indicating that the biphasic exchange behavior for the substrate water is inherent to the O(2)-evolving catalytic site in the S(3) state. However, the fast phase of exchange became somewhat slower (by a factor of approximately 2) in NaCl-washed membrane fragments and core complexes from spinach in which the 16- and 23-kDa extrinsic proteins have been removed, compared with the corresponding rate for the intact samples. For CaCl(2)-washed membrane fragments in which the 33-kDa manganese stabilizing protein (MSP) has also been removed, the fast phase of exchange slowed down even further (by a factor of approximately 3). Interestingly, the slow phase of exchange was little affected in the samples from spinach. For core complexes prepared from Synechocystis PCC 6803 and Synechococcus elongatus, the fast and slow exchange rates were variously affected. Nevertheless, within the experimental error, nearly the same exchange rates were measured for thylakoid samples made from wild type and an MSP-lacking mutant of Synechocystis PCC 6803. This result could indicate that the MSP has a slightly different function in eukaryotic organisms compared with prokaryotic organisms. In all samples, however, the differences in the exchange rates are relatively small. Such small differences are unlikely to arise from major changes in the metal-ligand structure at the catalytic site. Rather, the observed differences may reflect subtle long range effects in which the exchange reaction coordinates become slightly altered. We discuss the results in terms of solvent penetration into photosystem II and the regional dielectric around the catalytic site.

Statistics of Static Stress Earthquake Triggering

NASA Astrophysics Data System (ADS)

Nandan, S.; Ouillon, G.; Woessner, J.; Sornette, D.; Wiemer, S.

2014-12-01

A likely source of earthquake clustering is static and/or dynamic stresses transferred by individual events. Previous attempts to quantify the role of static stress generally considered only the stress changes caused by large events, and often discarded data uncertainties. We test the static stress change hypothesis empirically by considering all events of magnitude M≥ 2.1 and the uncertainties in location and focal mechanism in the focal mechanism catalog for Southern California between 1981 and 2010 (Yang et al., 2011). We quantify: How the waiting time between earthquakes (1) relates to the Coulomb stress change (2) induced by event Ei at the location of Ej; How significant is the Coulomb Index (CI), fraction of source-receiver pairs with positive ΔCFS interactions, conditioned on time and amplitude of ΔCFS, compared to a mean-field CI derived from the time-independent structure of the fault network. We approximate the waiting time distributions empirically by (3), which respectively consists of triggering and background rate components, tapered by an exponential term to model the finiteness of the catalog. We observe that K/(Bc^p ) (the ratio of the triggering to the background rates at t=0), the exponent p, and the Maxwell time τ all increase with |ΔCFS| and are significantly larger for positive than for negative ΔCFS's. τ varies between ~90 days and ~150 days (approximately 0.3 decades over 6 decades of variation in stress). It defines the time beyond which the memory of stress is overprinted by occurrence of other events. The CI values become significant above a threshold |ΔCFS|. The mean-field CI is 52%, while the maximum observed CI value is ~60%. Correcting for the focal plane ambiguity, those values become respectively ~55% and ~72%. Lastly, the CI values decrease with the waiting time and converge to the mean-field CI value. The increase of p-value and K/(Bc^p ) with |ΔCFS| contradicts the prediction of stress shadow regions where seismicity is suppressed if ΔCFS<0. Our results rather suggest a spatially ubiquitous triggering process compatible with dynamic triggering, modulated by the sign and amplitude of the static stress field. We also conclude that static stress-based forecasts should not be performed over time scales much larger than τ, which is of the order of few hundred days.

Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline.

PubMed

Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît

2014-05-13

The linear [χ((1))] and second-order nonlinear [χ((2))] optical susceptibilities of the 2-methyl-4-nitroaniline (MNA) crystal are calculated within the local field theory, which consists of first computing the molecular properties, accounting for the dressing effects of the surroundings, and then taking into account the local field effects. Several aspects of these calculations are tackled with the aim of monitoring the convergence of the χ((1)) and χ((2)) predictions with respect to experiment by accounting for the effects of (i) the dressing field within successive approximations, of (ii) the first-order ZPVA corrections, and of (iii) the geometry. With respect to the reference CCSD-based results, besides double hybrid functionals, the most reliable exchange-correlation functionals are LC-BLYP for the static χ((1)) and CAM-B3LYP (and M05-2X, to a lesser extent) for the dynamic χ((1)) but they strongly underestimate χ((2)). Double hybrids perform better for χ((2)) but not necessarily for χ((1)), and, moreover, their performances are much similar to MP2, which is known to slightly overestimate β, with respect to high-level coupled-clusters calculations and, therefore, χ((2)). Other XC functionals with less HF exchange perform poorly with overestimations/underestimations of χ((1))/χ((2)), whereas the HF method leads to underestimations of both. The first-order ZPVA corrections, estimated at the B3LYP level, are usually small but not negligible. Indeed, after ZPVA corrections, the molecular polarizabilities and first hyperpolarizabilities increase by 2% and 5%, respectively, whereas their impact is magnified on the macroscopic responses with enhancements of χ((1)) by up to 5% and of χ((2)) by as much as 10%-12% at λ = 1064 nm. The geometry plays also a key role in view of predicting accurate susceptibilities, particularly for push-pull π-conjugated compounds such as MNA. So, the geometry optimized using periodic boundary conditions is characterized by an overestimated bond length alternation, which gives larger molecular properties and even larger macroscopic responses, because of the local field factor amplification effects. Our best estimates based on experimental geometries, charge dressing field, ZPVA correction, and CCSD molecular properties lead to an overestimation of χ((1)) by 12% in the static limit and 7% at λ = 1064 nm. For χ((2)), the difference, with respect to the experiment, is satisfactory and of the order of one standard deviation.

Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

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

Kraisler, Eli; Kronik, Leeor

2014-05-14

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturallymore » from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional – the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.« less

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

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

Sun, Jianwei; Yang, Zenghui; Peng, Haowei

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin densitymore » approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.« less

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional.

PubMed

Jana, Subrata; Samal, Prasanjit

2018-03-28

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao-Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

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.

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

PubMed

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2011-10-01

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbital-dependent exchange-correlation functionals within the projector-augmented-wave method of Blöchl [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.50.17953 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.45.101 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

PubMed

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

QCD thermodynamics with two flavors of quarks[1

NASA Astrophysics Data System (ADS)

MIMD lattice Computations (MILC) Collaboration

We present results of numerical simulations of quantum chromodynamics at finite temperature on the Intel iPSC/860 parallel processor. We performed calculations with two flavors of Kogut-Susskind quarks and of Wilson quarks on 6 × 12 3 lattices in order to study the crossover from the low temperature hadronic regime to the high temperature regime. We investigate the properties of the objects whose exchange gives static screening lengths be reconstructing their correlated quark-antiquark structure.

The Shock and Vibration Bulletin. Part 4. Prediction and Experimental Techniques, Isolation and Damping

DTIC Science & Technology

1973-06-01

one in laboratory tests. All components of the hydraulic power supply system, with the exceptions of the pumps and the heat exchanger, are located...servoactuator operated by a hydraulic power supply and a control electronics package mounted inside the cabin. For the seat isolation system, the...compensate for the static load b>ing supported. The actuators are the sole supportl.g link in the vertical direction. Hydraulic Power Supply The

The tropopause inversion layer at midlatitudes: Formation processes and relation to stratosphere-troposphere exchange

NASA Astrophysics Data System (ADS)

Kunkel, D.; Hoor, P. M.; Wirth, V.

2016-12-01

Recent studies revealed the existence of a quasi-permanent layer of enhanced static stability above the thermal tropopause. This so-called tropopause inversion layer (TIL) is evident in adiabatic baroclinic life cycles suggesting that dry dynamics contribute to its formation. However, compared to observations the TIL in these life cycles is too weak, indicating that other contributions from diabatic processes are relevant. Such processes could be related to moisture or radiation, or other non-linear, subgrid-scale processes such as gravity wave breaking. Moreover, whether there is a causal relation between the occurrence of the TIL and stratosphere-troposphere exchange (STE) is still under debate. In this study various types of baroclinic life cycles are simulated using a non-hydrostatic model in an idealized mid-latitude channel configuration. A simulation using only the dynamical core of the model serves as base simulation, which is modified subsequently by adding different processes. First, these processes such as vertical turbulence, cloud microphysics, radiation as well as surface fluxes for heat and momentum are added individually. In a second set of simulations combinations of these processes are studied to assess the relative importance of the individual processes in the formation of the TIL. Finally, the static stability is analyzed in regions of STE. These regions are identified with the help of passive tracer as well as a Lagrangian trajectory analysis.

Selective removal of arsenate from drinking water using a polymeric ligand exchanger.

PubMed

An, Byungryul; Steinwinder, Thomas R; Zhao, Dongye

2005-12-01

The new maximum contaminant level (MCL) of 10 microg/L for arsenic in the US drinking water will take effect on January 22, 2006. The compliance cost is estimated to be approximately dollar 600 million per year using current treatment technologies. This research aims to develop an innovative ion exchange process that may help water utilities comply with the new MCL in a more cost-effective manner. A polymeric ligand exchanger (PLE) was prepared by loading Cu2+ to a commercially available chelating ion exchange resin. Results from batch and column experiments indicated that the PLE offered unusually high selectivity for arsenate over other ubiquitous anions such as sulfate, bicarbonate and chloride. The average binary arsenate/sulfate separation factor for the PLE was determined to be 12, which were over two orders of magnitude greater than that (0.1-0.2) for commercial strong-base anion (SBA) exchangers. Because of the enhanced arsenate selectivity, the PLE was able to treat approximately 10 times more bed volumes (BVs) of water than commonly used SBA resins. The PLE can operate optimally in the neutral pH range (6.0-8.0). The exhausted PLE can be regenerated highly efficiently. More than 95% arsenate capacity can be recovered using approximately 22 BVs of 4% (w/w) NaCl at pH 9.1, and the regenerated PLE can be reused without any capacity drop. Upon treatment using FeCl3, the spent brine was recovered and reused for regeneration, which may cut down the regenerant need and reduces the volume of process waste residuals. The PLE can be used as a highly selective and reusable sorbent for removal of arsenate from drinking water.

Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

NASA Astrophysics Data System (ADS)

Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

2017-12-01

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

Time-dependent spin-density-functional-theory description of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2017-09-01

Theoretical total cross-section results for all ionization and capture processes in the He+-He collision system are presented in the approximate impact energy range of 10-1000 keV/amu. Calculations were performed within the framework of time-dependent spin-density functional theory. The Krieger-Li-Iafrate approximation was used to determine an accurate exchange-correlation potential in the exchange-only limit. The results of two models, one where electron translation factors in the orbitals used to calculate the potential are ignored and another where partial electron translation factors are included, are compared with available experimental data as well as a selection of previous theoretical calculations.

Tuning the exchange bias in NiFe/Fe-oxide bilayers by way of different Fe-oxide based mixtures made with an ion-beam deposition technique.

PubMed

Lin, K W; Kol, P H; Guo, Z Y; Ouyang, H; van Lierop, J

2007-01-01

We have investigated the structural and magnetic properties of ion-beam deposited polycrystalline NiFe (25 nm)/Fe-oxide (35 nm) bilayers. A film prepared with an assist beam O2 to Ar gas ratio of 0% during deposition had a bottom layer that consisted of pure b.c.c. Fe (a = 2.87 A) whereas films prepared with 19%O2/Ar and 35%O2/Ar had either Fe3O4 (a = 8.47 angstroms) or alpha-Fe2O3 (a = 5.04 angstroms, c = 13.86 angstroms) bottom layers, respectively. Cross-sectional transmission electron microscopy revealed a smooth interface between the top nano-columnar NiFe and bottom nano-columnar Fe-oxide layer for all films. At room temperature, the observed coercivity (Hc approximately 25 Oe) for a film prepared with 19% O2/Ar indicates the existence of a magnetically hard ferrimagnetic Fe3O4 phase that is enhancing the plain NiFe (Hc approximately 2 Oe) by way of exchange coupling. A significant amount of exchange bias is observed below 50 K, and at 10 K the size of exchange bias hysteresis loops shift increases with increasing oxygen in the films. Furthermore, the strongest exchange coupling (H(ex) approximately 135 Oe at 10 K) is with alpha-Fe2O3 (35% O2/Ar) as the bottom film layer. This indicates that the pure antiferromagnetic phases work better than ferrimagnetic phases when in contact with ferromagnetic NiFe. H(ex) (T) is well described by an effective AF domain wall energy that creates an exchange field with a (1 - T/T(crit)) temperature dependence. Hc (T) exhibits three distinct regimes of constant temperature that may indicate the existence of different AF spin populations that couple to the FM layer at different temperatures.

First-Principles Molecular Dynamics Simulations of NaCl in Water: Performance of Advanced Exchange-Correlation Approximations in Density Functional Theory

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve. First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations, ωB97xv by Mardiorossian and Head-Gordon and SCAN by Sun, Ruzsinszky and Perdew, to examine the PMF using FPMD simulations. ωB97xv is highly empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles, etc.

Refraction traveltime tomography based on damped wave equation for irregular topographic model

NASA Astrophysics Data System (ADS)

Park, Yunhui; Pyun, Sukjoon

2018-03-01

Land seismic data generally have time-static issues due to irregular topography and weathered layers at shallow depths. Unless the time static is handled appropriately, interpretation of the subsurface structures can be easily distorted. Therefore, static corrections are commonly applied to land seismic data. The near-surface velocity, which is required for static corrections, can be inferred from first-arrival traveltime tomography, which must consider the irregular topography, as the land seismic data are generally obtained in irregular topography. This paper proposes a refraction traveltime tomography technique that is applicable to an irregular topographic model. This technique uses unstructured meshes to express an irregular topography, and traveltimes calculated from the frequency-domain damped wavefields using the finite element method. The diagonal elements of the approximate Hessian matrix were adopted for preconditioning, and the principle of reciprocity was introduced to efficiently calculate the Fréchet derivative. We also included regularization to resolve the ill-posed inverse problem, and used the nonlinear conjugate gradient method to solve the inverse problem. As the damped wavefields were used, there were no issues associated with artificial reflections caused by unstructured meshes. In addition, the shadow zone problem could be circumvented because this method is based on the exact wave equation, which does not require a high-frequency assumption. Furthermore, the proposed method was both robust to an initial velocity model and efficient compared to full wavefield inversions. Through synthetic and field data examples, our method was shown to successfully reconstruct shallow velocity structures. To verify our method, static corrections were roughly applied to the field data using the estimated near-surface velocity. By comparing common shot gathers and stack sections with and without static corrections, we confirmed that the proposed tomography algorithm can be used to correct the statics of land seismic data.

Revival of cloaking effect in a driven bilayer graphene vector barrier

NASA Astrophysics Data System (ADS)

Maiti, S.; Panigrahi, A.; Biswas, R.; Sinha, C.

2018-05-01

Transmission profiles in bilayer graphene are studied theoretically through a rectangular vector potential (magnetic) barrier with and without the presence of an oscillatory potential. Unlike the electrostatic barrier, the Fano resonances (FR) are noted in the transmission spectra both for normal and glancing incidences due to non-conservation of chirality for a static vector barrier. The results for normal incidence indicate that the cloaking effect is a manifestation of the chirality conservation in charge transport through bilayer graphene scalar barriers. It is also noted that the aforesaid FR for a static vector barrier might disappear (photon induced electronic cloaking effect) due to the predominant photon exchange processes in presence of an external oscillating potential. The study of Fano resonances in transmission spectrum is in high demand in respect of localization of charge carriers in graphene nano structures for its potential applications in digital device fabrications.

Improved correlation corrections to the local-spin-density approximation

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

Painter, G.S.

1981-10-15

The accurate correlation energies for the para- and ferromagnetic states of the electron liquid calculated by Ceperley and Alder were recently used by Vosko, Wilk, and Nusair to produce a new correlation-energy density of increased accuracy and proper limiting behavior in the metallic density regime (r/sub s/< or =6). In the present work, the correlation potential in the local-spin-density approximation (LSDA) is derived from the correlation-energy-density representation of Vosko et al. Characteristics of the new exchange-correlation model are compared with those of the LSDA model of Gunnarsson and Lundqvist. Specific comparison is made between these models and exact results inmore » the treatment of atomic and molecular hydrogen. Since the new treatment of correlation primarily affects the region of small r/sub s/, which is exchange dominated, correlation corrections are small compared with errors in the exchange energy. Thus, in light atoms the improved correlation model leads to a reduced cancellation of error between exchange and correlation energies, emphasizing the necessity for improved exchange treatment. For more homogeneous systems, the model should offer real improvement. The present results obtained with precise treatment of correlation within the prescription of Vosko et al. serve to define the present limitations of the LSDA and indicate the importance of nonlocal corrections, particularly for atoms.« less

Metal Sorbing Vesicles: Light Scattering Characterization and Metal Sorbtion Behavior.

NASA Astrophysics Data System (ADS)

van Zanten, John Hollis

1992-01-01

The research described herein consisted of two parts: light scattering characterization of vesicles and kinetic investigations of metal sorbing vesicles. Static light scattering techniques can be used to determine the geometric size, shape and apparent molecular weight of phosphatidylcholine vesicles in aqueous suspension. A Rayleigh-Gans-Debye (RGD) approximation analysis of multiangle scattered light intensity data yields the size and degree of polydispersity of the vesicles in solution, while the Zimm plot technique provides the radius of gyration and apparent weight-average molecular weight. Together the RGD approximation and Zimm plots can be used to confirm the geometric shape of vesicles and can give a good estimate of the vesicle wall thickness in some cases. Vesicles varying from 40 to 115 nm in diameter have been characterized effectively. The static light scattering measurements indicate that, as expected, phosphatidylcholine vesicles in this size range scatter light as isotropic hollow spheres. Additionally, static and dynamic light scattering measurements have been made and compared with one another. The values for geometric radii determined by static light scattering typically agree with those estimated by dynamic light scattering to within a few percent. Interestingly however, dynamic measurements suggest that there is a significant degree of polydispersity present in the vesicle dispersions, while static measurements indicate near size monodisperse dispersions. Metal sorbing vesicles which harbor ionophores, such as antibiotic A23187 and synthetic carriers, in their bilayer membranes have been produced. These vesicles also encapsulate the chelating compound, nitrilotriacetate, to provide the driving force for metal ion uptake. Very dilute dispersions (on the order of 0.03% w/v) of these metal sorbing vesicles were capable of removing Cd ^{2+} and Pb^{2+ } from dilute aqueous solution (5 ppm and less) and concentrating these metal ions several hundred to more than a thousand fold in the vesicle interior in a few minutes time. Synthetic ionophores were found to preferentially transport Pb^{2+} over Cd^{2+}, thus suggesting that engineered vesicle dispersions can be used as selective separations media. The effect of ionophore concentration, solution pH, solution ionic strength, initial metal ion concentration and vesicle concentration have been investigated.

UTILIZATION OF THE WAVEFRONT SENSOR AND SHORT-EXPOSURE IMAGES FOR SIMULTANEOUS ESTIMATION OF QUASI-STATIC ABERRATION AND EXOPLANET INTENSITY

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

Frazin, Richard A., E-mail: rfrazin@umich.edu

2013-04-10

Heretofore, the literature on exoplanet detection with coronagraphic telescope systems has paid little attention to the information content of short exposures and methods of utilizing the measurements of adaptive optics wavefront sensors. This paper provides a framework for the incorporation of the wavefront sensor measurements in the context of observing modes in which the science camera takes millisecond exposures. In this formulation, the wavefront sensor measurements provide a means to jointly estimate the static speckle and the planetary signal. The ability to estimate planetary intensities in as little as a few seconds has the potential to greatly improve the efficiencymore » of exoplanet search surveys. For simplicity, the mathematical development assumes a simple optical system with an idealized Lyot coronagraph. Unlike currently used methods, in which increasing the observation time beyond a certain threshold is useless, this method produces estimates whose error covariances decrease more quickly than inversely proportional to the observation time. This is due to the fact that the estimates of the quasi-static aberrations are informed by a new random (but approximately known) wavefront every millisecond. The method can be extended to include angular (due to diurnal field rotation) and spectral diversity. Numerical experiments are performed with wavefront data from the AEOS Adaptive Optics System sensing at 850 nm. These experiments assume a science camera wavelength {lambda} of 1.1 {mu}, that the measured wavefronts are exact, and a Gaussian approximation of shot-noise. The effects of detector read-out noise and other issues are left to future investigations. A number of static aberrations are introduced, including one with a spatial frequency exactly corresponding the planet location, which was at a distance of Almost-Equal-To 3{lambda}/D from the star. Using only 4 s of simulated observation time, a planetary intensity, of Almost-Equal-To 1 photon ms{sup -1}, and a stellar intensity of Almost-Equal-To 10{sup 5} photons ms{sup -1} (contrast ratio 10{sup 5}), the short-exposure estimation method recovers the amplitudes' static aberrations with 1% accuracy, and the planet brightness with 20% accuracy.« less

Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics.

PubMed

Gani, Terry Z H; Kulik, Heather J

2017-11-14

Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from delocalization error that causes them to overstabilize strongly bonded states. Descriptions of energetics and bonding are often improved by introducing a fraction of exact exchange (e.g., erroneous low-spin GGA ground states are instead correctly predicted as high-spin with a hybrid functional). The degree of spin-splitting sensitivity to exchange can be understood based on the chemical composition of the complex, but the effect of exchange on reaction energetics within a single spin state is less well-established. Across a number of model iron complexes, we observe strong exchange sensitivities of reaction barriers and energies that are of the same magnitude as those for spin splitting energies. We rationalize trends in both reaction and spin energetics by introducing a measure of delocalization, the bond valence of the metal-ligand bonds in each complex. The bond valence thus represents a simple-to-compute property that unifies understanding of exchange sensitivity for catalytic properties and spin-state ordering in TM complexes. Close agreement of the resulting per-metal-organic-bond sensitivity estimates, together with failure of alternative descriptors demonstrates the utility of the bond valence as a robust descriptor of how differences in metal-ligand delocalization produce differing relative energetics with exchange tuning. Our unified description explains the overall effect of exact exchange tuning on the paradigmatic two-state FeO + /CH 4 reaction that combines challenges of spin-state and reactivity predictions. This new descriptor-sensitivity relationship provides a path to quantifying how predictions in transition-metal complex screening are sensitive to the method used.

MULTI-SCALE MODELING AND APPROXIMATION ASSISTED OPTIMIZATION OF BARE TUBE HEAT EXCHANGERS

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

Bacellar, Daniel; Ling, Jiazhen; Aute, Vikrant

2014-01-01

Air-to-refrigerant heat exchangers are very common in air-conditioning, heat pump and refrigeration applications. In these heat exchangers, there is a great benefit in terms of size, weight, refrigerant charge and heat transfer coefficient, by moving from conventional channel sizes (~ 9mm) to smaller channel sizes (< 5mm). This work investigates new designs for air-to-refrigerant heat exchangers with tube outer diameter ranging from 0.5 to 2.0mm. The goal of this research is to develop and optimize the design of these heat exchangers and compare their performance with existing state of the art designs. The air-side performance of various tube bundle configurationsmore » are analyzed using a Parallel Parameterized CFD (PPCFD) technique. PPCFD allows for fast-parametric CFD analyses of various geometries with topology change. Approximation techniques drastically reduce the number of CFD evaluations required during optimization. Maximum Entropy Design method is used for sampling and Kriging method is used for metamodeling. Metamodels are developed for the air-side heat transfer coefficients and pressure drop as a function of tube-bundle dimensions and air velocity. The metamodels are then integrated with an air-to-refrigerant heat exchanger design code. This integration allows a multi-scale analysis of air-side performance heat exchangers including air-to-refrigerant heat transfer and phase change. Overall optimization is carried out using a multi-objective genetic algorithm. The optimal designs found can exhibit 50 percent size reduction, 75 percent decrease in air side pressure drop and doubled air heat transfer coefficients compared to a high performance compact micro channel heat exchanger with same capacity and flow rates.« less

Rejoining and misrejoining of radiation-induced chromatin breaks. I. experiments with human lymphocytes

NASA Technical Reports Server (NTRS)

Durante, M.; George, K.; Wu, H.; Yang, T. C.

1996-01-01

Fluorescence in situ hybridization with a composite probe for human chromosome 4 and a probe that stained all centromeres was used to study gamma-ray induced breakage, rejoining and misrejoining in prematurely condensed chromosomes in human lymphocytes. Dose-response curves for the induction of all types of aberrations in prematurely condensed human chromosomes 4 were determined immediately after irradiation and after 8 h postirradiation incubation. In addition, aberrations were measured after various incubation times from 0 to 18 h after a dose of 7 Gy. Unrejoined chromosome breaks were the most frequent type of aberration observed immediately after irradiation. Approximately 15% of total aberrations observed were chromosome exchanges. After 8 h postirradiation incubation, the frequency of breaks in prematurely condensed chromosomes declined to about 20% of the initial value, and chromosomal exchanges became the most frequent aberration. Results of metaphase analysis were similar to those for prematurely condensed chromosomes after 8 h incubation with the exception that a significantly lower frequency of fragments was observed. Symmetrical and asymmetrical interchanges were found at similar frequencies at all doses. No complex exchanges were observed in lymphocyte chromosomes immediately after exposure. They accounted for about 1% of total exchanges in metaphase chromosomes at doses <3 Gy and about 14% at 7 Gy. Incomplete exchanges amounted to approximately 15% of total exchanges at all doses. The kinetics of break rejoining was exponential, and the frequency of exchanges increased with kinetics similar to that observed for the rejoining of the breaks. This increase in the total exchanges as a function of the time between irradiation and fusion was due to a rapid increase in reciprocal interchanges, and a slower increase in complex exchanges; the frequency of incomplete exchanges increased initially, then decreased with prolonged incubation to the level observed in metaphase. It is concluded that the formation of each kind of chromosome aberrations follows different kinetics.

A Cross-Validation Approach to Approximate Basis Function Selection of the Stall Flutter Response of a Rectangular Wing in a Wind Tunnel

NASA Technical Reports Server (NTRS)

Kukreja, Sunil L.; Vio, Gareth A.; Andrianne, Thomas; azak, Norizham Abudl; Dimitriadis, Grigorios

2012-01-01

The stall flutter response of a rectangular wing in a low speed wind tunnel is modelled using a nonlinear difference equation description. Static and dynamic tests are used to select a suitable model structure and basis function. Bifurcation criteria such as the Hopf condition and vibration amplitude variation with airspeed were used to ensure the model was representative of experimentally measured stall flutter phenomena. Dynamic test data were used to estimate model parameters and estimate an approximate basis function.

Mercy, Millinocket Arrive in Vietnam for Pacific Partnership > U.S. Pacific

Science.gov Websites

Partnership, missions have provided medical care to approximately 270,000 patients and veterinary service to conditions, Pacific Partnership, missions have provided medical care to approximately 270,000 patients and matter expert exchanges on various medical and disaster relief topics, dental engagements, and

Limitation of degree information for analyzing the interaction evolution in online social networks

NASA Astrophysics Data System (ADS)

Shang, Ke-Ke; Yan, Wei-Sheng; Xu, Xiao-Ke

2014-04-01

Previously many studies on online social networks simply analyze the static topology in which the friend relationship once established, then the links and nodes will not disappear, but this kind of static topology may not accurately reflect temporal interactions on online social services. In this study, we define four types of users and interactions in the interaction (dynamic) network. We found that active, disappeared, new and super nodes (users) have obviously different strength distribution properties and this result also can be revealed by the degree characteristics of the unweighted interaction and friendship (static) networks. However, the active, disappeared, new and super links (interactions) only can be reflected by the strength distribution in the weighted interaction network. This result indicates the limitation of the static topology data on analyzing social network evolutions. In addition, our study uncovers the approximately stable statistics for the dynamic social network in which there are a large variation for users and interaction intensity. Our findings not only verify the correctness of our definitions, but also helped to study the customer churn and evaluate the commercial value of valuable customers in online social networks.

Covariance hypotheses for LANDSAT data

NASA Technical Reports Server (NTRS)

Decell, H. P.; Peters, C.

1983-01-01

Two covariance hypotheses are considered for LANDSAT data acquired by sampling fields, one an autoregressive covariance structure and the other the hypothesis of exchangeability. A minimum entropy approximation of the first structure by the second is derived and shown to have desirable properties for incorporation into a mixture density estimation procedure. Results of a rough test of the exchangeability hypothesis are presented.

Compairing Picture Exchange and Voice Output Communication Aids in Young Children with Autism

ERIC Educational Resources Information Center

Lorah, Elizabeth R.

2012-01-01

The Center for Disease Control estimates that one in 88 births result in a diagnosis of autism (CDC, 2012). Of those individuals diagnosed with autism approximately 25-61% fail to develop vocal output capabilities (Weitxz, Dexter, & Moore, 1997). The use of Augmentative and Alternative Communication (AAC) systems, such as Picture Exchange (PE)…

Self-gravitating black hole scalar wigs

NASA Astrophysics Data System (ADS)

Barranco, Juan; Bernal, Argelia; Degollado, Juan Carlos; Diez-Tejedor, Alberto; Megevand, Miguel; Núñez, Darío; Sarbach, Olivier

2017-07-01

It has long been known that no static, spherically symmetric, asymptotically flat Klein-Gordon scalar field configuration surrounding a nonrotating black hole can exist in general relativity. In a series of previous papers, we proved that, at the effective level, this no-hair theorem can be circumvented by relaxing the staticity assumption: for appropriate model parameters, there are quasibound scalar field configurations living on a fixed Schwarzschild background which, although not being strictly static, have a larger lifetime than the age of the universe. This situation arises when the mass of the scalar field distribution is much smaller than the black hole mass, and following the analogies with the hair in the literature we dubbed these long-lived field configurations wigs. Here we extend our previous work to include the gravitational backreaction produced by the scalar wigs. We derive new approximate solutions of the spherically symmetric Einstein-Klein-Gordon system which represent self-gravitating scalar wigs surrounding black holes. These configurations interpolate between boson star configurations and Schwarzschild black holes dressed with the long-lived scalar test field distributions discussed in previous papers. Nonlinear numerical evolutions of initial data sets extracted from our approximate solutions support the validity of our approach. Arbitrarily large lifetimes are still possible, although for the parameter space that we analyze in this paper they seem to decay faster than the quasibound states. Finally, we speculate about the possibility that these configurations could describe the innermost regions of dark matter halos.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers.

PubMed

Hajiri, T; Yoshida, T; Filianina, M; Jaiswal, S; Borie, B; Asano, H; Zabel, H; Kläui, M

2017-12-05

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co 3 FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers

NASA Astrophysics Data System (ADS)

Hajiri, T.; Yoshida, T.; Filianina, M.; Jaiswal, S.; Borie, B.; Asano, H.; Zabel, H.; Kläui, M.

2018-01-01

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co3FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

Syringe Exchange, Injecting and Intranasal Drug Use

PubMed Central

Arasteh, Kamyar; McKnight, Courtney; Ringer, Martin; Friedman, Samuel R.

2016-01-01

Objective To assess trends in injecting and non-injecting drug use after implementation of large-scale syringe exchange in New York City. The belief that implementation of syringe exchange will lead to increased drug injecting has been a persistent argument against syringe exchange. Methods Administrative data on route of administration for primary drug of abuse among patients entering the Beth Israel methadone maintenance program from 1995 – 2007. Approximately 2000 patients enter the program each year. Results During and after the period of large scale implementation of syringe exchange, the numbers of methadone program entrants reporting injecting drug use decreased while the numbers of entrants reporting intranasal drug use increased (p < .001). Conclusion While assessing possible effects of syringe exchange on trends in injecting drug use is inherently difficult, this may be the strongest data collected to date showing a lack of increase in drug injecting following implementation of syringe exchange. PMID:19891668

Tetraquark resonances computed with static lattice QCD potentials and scattering theory

NASA Astrophysics Data System (ADS)

Bicudo, Pedro; Cardoso, Marco; Peters, Antje; Pflaumer, Martin; Wagner, Marc

2018-03-01

We study tetraquark resonances with lattice QCD potentials computed for two static quarks and two dynamical quarks, the Born-Oppenheimer approximation and the emergent wave method of scattering theory. As a proof of concept we focus on systems with isospin I = 0, but consider different relative angular momenta l of the heavy b quarks. We compute the phase shifts and search for S and T matrix poles in the second Riemann sheet. We predict a new tetraquark resonance for l = 1, decaying into two B mesons, with quantum numbers I(JP) = 0(1-), mass m = 10576-4+4 MeV and decay width Γ = 112-103+90 MeV.

Shape determination and control for large space structures

NASA Technical Reports Server (NTRS)

Weeks, C. J.

1981-01-01

An integral operator approach is used to derive solutions to static shape determination and control problems associated with large space structures. Problem assumptions include a linear self-adjoint system model, observations and control forces at discrete points, and performance criteria for the comparison of estimates or control forms. Results are illustrated by simulations in the one dimensional case with a flexible beam model, and in the multidimensional case with a finite model of a large space antenna. Modal expansions for terms in the solution algorithms are presented, using modes from the static or associated dynamic mode. These expansions provide approximated solutions in the event that a used form analytical solution to the system boundary value problem is not available.

Real-time observations of interface formation for barium strontium titanate films on silicon

NASA Astrophysics Data System (ADS)

Mueller, A. H.; Suvorova, N. A.; Irene, E. A.; Auciello, O.; Schultz, J. A.

2002-05-01

Ba.5Sr.5TiO3 (BST) film growth by ion sputtering on bare and thermally oxidized silicon was observed in real time using in-situ spectroscopic ellipsometry and time of flight ion scattering and recoil spectrometry techniques. At the outset of BST film deposition on silicon, an approximately 30 Å film with intermediate static dielectric constant (K˜12) and refractive index (n˜2.6 at photon energies of 1.5-3.25 eV) interface layer formed on bare silicon. The interface layer growth rate was greatly reduced on an oxidized silicon substrate. The results have profound implications on the static dielectric constant of BST.

Stress Analysis of Columns and Beam Columns by the Photoelastic Method

NASA Technical Reports Server (NTRS)

Ruffner, B F

1946-01-01

Principles of similarity and other factors in the design of models for photoelastic testing are discussed. Some approximate theoretical equations, useful in the analysis of results obtained from photoelastic tests are derived. Examples of the use of photoelastic techniques and the analysis of results as applied to uniform and tapered beam columns, circular rings, and statically indeterminate frames, are given. It is concluded that this method is an effective tool for the analysis of structures in which column action is present, particularly in tapered beam columns, and in statically indeterminate structures in which the distribution of loads in the structures is influenced by bending moments due to axial loads in one or more members.

Novel density functional methodology for the computation of accurate electronic and thermodynamic properties of molecular systems and improved long-range behavior

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

Kafafi, S.A.

1998-12-10

A novel general purpose density functional methodology for the computation of accurate electronic and thermodynamic properties of molecules and improved long-range behavior is reported. Assuming the separability of the exchange (E{sub x}) and correlation (E{sub c}) contributions to the total exchange-correlation energy functional (E{sub xc}), the E{sub x} term consists of a hybrid mixture of 37.5% Hartree-Fock exchange and the appropriate local spin density exchange using the adiabatic connection formula. He demonstrated that E{sub x} and its corresponding potential V{sub x} [=dE{sub x}/d{rho}(r)] have the proper asymptotic limits at r = 0 and r {r_arrow} {infinity}, E{sub c} consists ofmore » the Vosko, Wilk, and Nusair formula for the free-electron gas correlation energy and a generalized gradient approximation term with one adjustable parameter. V{sub c} [=dE{sub c}/d{rho}(r)] was shown to obey the r {r_arrow} {infinity} limit of the corresponding potential derived from exact atomic exchange-correlation computations; namely, V{sub c} is proportional to r{sup {minus}4}. Most importantly, he demonstrated that, at r values where dispersion forces are operating, V{sub c} is proportional to 1/r{sup n} (n = 4, 6, 8, {hor_ellipsis}). The reported method was denoted by K2-BVWN because it used two adjustable parameters in its formulation. The K2-BVWN scheme scales as N{sup 3}, where N is the number of basis functions, compared to {approximately}N{sup 7} for Gaussian-2 (G2) ab initio theory and related methods, {approximately}N{sup 5} for Barone`s mPW1,3PW, and {approximately}N{sup 4} for Becke`s three-parameter density functional approaches. The G2 data set complemented by the reported molecular systems investigated in this work was recommended as a critical test for evaluating novel ab initio and density functional methodologies. The K2-BVWN method has been implemented in the Gaussian series of programs.« less

Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Mejia-Rodriguez, Daniel; Trickey, S. B.

2017-11-01

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual generalized Kohn-Sham treatment of mGGAs). A KEDF that has been rather successful in solid simulations proves to be inadequate for deorbitalization, but we produce other forms which, with parametrization to Kohn-Sham results (not experimental data) on a small training set, yield rather good results on standard molecular test sets when used to deorbitalize the meta-GGA made very simple, Tao-Perdew-Staroverov-Scuseria, and strongly constrained and appropriately normed functionals. We also study the difference between high-fidelity and best-performing deorbitalizations and discuss possible implications for use in ab initio molecular dynamics simulations of complicated condensed phase systems.

Continual approach at T=0 in the mean field theory of incommensurate magnetic states in the frustrated Heisenberg ferromagnet with an easy axis anisotropy

NASA Astrophysics Data System (ADS)

Martynov, S. N.; Tugarinov, V. I.; Martynov, A. S.

2017-10-01

The algorithm of approximate solution was developed for the differential equation describing the anharmonical change of the spin orientation angle in the model of ferromagnet with the exchange competition between nearest and next nearest magnetic neighbors and the easy axis exchange anisotropy. The equation was obtained from the collinearity constraint on the discrete lattice. In the low anharmonicity approximation the equation is resulted to an autonomous form and is integrated in quadratures. The obvious dependence of the angle velocity and second derivative of angle from angle and initial condition was derived by expanding the first integral of the equation in the Taylor series in vicinity of initial condition. The ground state of the soliton solutions was calculated by a numerical minimization of the energy integral. The evaluation of the used approximation was made for a triple point of the phase diagram.

Optimized effective potential method and application to static RPA correlation

NASA Astrophysics Data System (ADS)

Fukazawa, Taro; Akai, Hisazumi

2015-03-01

The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high and, also, some ambiguity remains in the theoretical framework. In order to overcome these problems, we first introduced a method that accelerates the OEP scheme in a static RPA-level correlation functional. Second, the Krieger-Li-Iafrate (KLI) approximation is exploited to solve the OEP equation. Although seemingly too crude, this approximation did not reduce the accuracy of the description of the magnetic transition metals (Fe, Co, and Ni) examined here, the magnetic properties of which are rather sensitive to correlation effects. Finally, we reformulated the OEP method to render it applicable to the direct RPA correlation functional and other, more precise, functionals. Emphasis is placed on the following three points of the discussion: (i) level-crossing at the Fermi surface is taken into account; (ii) eigenvalue variations in a Kohn-Sham functional are correctly treated; and (iii) the resultant OEP equation is different from those reported to date.

Electronic excitation cross section in positron scattering by H2 molecules using distorted-wave method

NASA Astrophysics Data System (ADS)

Weiss, Luciara I.; Pinho, Adriane S. F.; Michelin, Sergio E.; Fujimoto, Milton M.

2018-02-01

In this work we have applied for the first time the distorted-wave approximation (DWA) combined with Schwinger Variational Iterative Method (SVIM) to describe electronic excitation of H2 molecules by positron collisions. The integral (ICS) and differential (DCS) excitation cross sections for X 1 Σ g + → B 1 Σ u + transition of H2 molecule, in the range from near threshold up to 45 eV of positron energies, were reported in static (ST) and static-correlation-polarization (STPOL) levels. Our two-state ICS in DWA-ST level have quantitative agreement with experimental measurement at energies from threshold up to 18 eV and the inclusion of polarization effects increases the cross sections. Comparison with 2-state close-coupling approximation (CCA), 2-state Schwinger Multichannel (SMC), 5-state SMC and 1013-state from Convergent Close-Coupling (CCC) methods are done and is encouraging. The relative steeper drop above 22 eV in experimental ICS was not observed by any theoretical calculations indicating that new measurements would be interesting for this transition in this energy range.

Self-Consistent Field Theory of Gaussian Ring Polymers

NASA Astrophysics Data System (ADS)

Kim, Jaeup; Yang, Yong-Biao; Lee, Won Bo

2012-02-01

Ring polymers, being free from chain ends, have fundamental importance in understanding the polymer statics and dynamics which are strongly influenced by the chain end effects. At a glance, their theoretical treatment may not seem particularly difficult, but the absence of chain ends and the topological constraints make the problem non-trivial, which results in limited success in the analytical or semi-analytical formulation of ring polymer theory. Here, I present a self-consistent field theory (SCFT) formalism of Gaussian (topologically unconstrained) ring polymers for the first time. The resulting static property of homogeneous and inhomogeneous ring polymers are compared with the random phase approximation (RPA) results. The critical point for ring homopolymer system is exactly the same as the linear polymer case, χN = 2, since a critical point does not depend on local structures of polymers. The critical point for ring diblock copolymer melts is χN 17.795, which is approximately 1.7 times of that of linear diblock copolymer melts, χN 10.495. The difference is due to the ring structure constraint.

Tunable Superconducting Gravity Gradiometer for Mars Climate, Atmosphere, and Gravity Field Investigation

NASA Technical Reports Server (NTRS)

Griggs, C. E.; Paik, H. J.; Moody, M. V.; Han, S.-C.; Rowlands, D. D.; Lemoine, F. G.; Shirron, P. J.

2015-01-01

We are developing a compact tensor superconducting gravity gradiometer (SGG) for obtaining gravimetric measurements from planetary orbits. A new and innovative design gives a potential sensitivity of approximately 10(sup -4) E Hz(sup - 1/2)( 1 E = 10(sup -9 S(sup -2) in the measurement band up to 0.1 Hz (suitale for short wavelength static gravity) and of approximately 10(sup -4) E Hz(sup - 1/2) in the frequency band less than 1 mHz (for long wavelength time-variable gravity) from the same device with a baseline just over 10 cm. The measurement band and sensitiy can be optimally tuned in-flight during the mission by changing resonance frequencies, which allows meaurements of both static and time-variable gravity fields from the same mission. Significant advances in the technologies needed for space-based cryogenic instruments have been made in the last decade. In particular, the use of cryocoolers will alleviate the previously severe constraint on mission lifetime imposed by the use of liquid helium, enabling mission durations in the 5 - 10 year range.

Static and dynamic factors in an information-based multi-asset artificial stock market

NASA Astrophysics Data System (ADS)

Ponta, Linda; Pastore, Stefano; Cincotti, Silvano

2018-02-01

An information-based multi-asset artificial stock market characterized by different types of stocks and populated by heterogeneous agents is presented. In the market, agents trade risky assets in exchange for cash. Beside the amount of cash and of stocks owned, each agent is characterized by sentiments and agents share their sentiments by means of interactions that are determined by sparsely connected networks. A central market maker (clearing house mechanism) determines the price processes for each stock at the intersection of the demand and the supply curves. Single stock price processes exhibit volatility clustering and fat-tailed distribution of returns whereas multivariate price process exhibits both static and dynamic stylized facts, i.e., the presence of static factors and common trends. Static factors are studied making reference to the cross-correlation of returns of different stocks. The common trends are investigated considering the variance-covariance matrix of prices. Results point out that the probability distribution of eigenvalues of the cross-correlation matrix of returns shows the presence of sectors, similar to those observed on real empirical data. As regarding the dynamic factors, the variance-covariance matrix of prices point out a limited number of assets prices series that are independent integrated processes, in close agreement with the empirical evidence of asset price time series of real stock markets. These results remarks the crucial dependence of statistical properties of multi-assets stock market on the agents' interaction structure.

Skeletal muscle alkaline Pi pool is decreased in overweight-to-obese sedentary subjects and relates to mitochondrial capacity and phosphodiester content

PubMed Central

Valkovič, Ladislav; Chmelík, Marek; Ukropcová, Barbara; Heckmann, Thomas; Bogner, Wolfgang; Frollo, Ivan; Tschan, Harald; Krebs, Michael; Bachl, Norbert; Ukropec, Jozef; Trattnig, Siegfried; Krššák, Martin

2016-01-01

Defects in skeletal muscle energy metabolism are indicative of systemic disorders such as obesity or type 2 diabetes. Phosphorus magnetic resonance spectroscopy (31P-MRS), in particularly dynamic 31P-MRS, provides a powerful tool for the non-invasive investigation of muscular oxidative metabolism. The increase in spectral and temporal resolution of 31P-MRS at ultra high fields (i.e., 7T) uncovers new potential for previously implemented techniques, e.g., saturation transfer (ST) or highly resolved static spectra. In this study, we aimed to investigate the differences in muscle metabolism between overweight-to-obese sedentary (Ob/Sed) and lean active (L/Ac) individuals through dynamic, static, and ST 31P-MRS at 7T. In addition, as the dynamic 31P-MRS requires a complex setup and patient exercise, our aim was to identify an alternative technique that might provide a biomarker of oxidative metabolism. The Ob/Sed group exhibited lower mitochondrial capacity, and, in addition, static 31P-MRS also revealed differences in the Pi-to-ATP exchange flux, the alkaline Pi-pool, and glycero-phosphocholine concentrations between the groups. In addition to these differences, we have identified correlations between dynamically measured oxidative flux and static concentrations of the alkaline Pi-pool and glycero-phosphocholine, suggesting the possibility of using high spectral resolution 31P-MRS data, acquired at rest, as a marker of oxidative metabolism. PMID:26838588

Electron acceleration in quantum plasma with spin-up and spin-down exchange interaction

NASA Astrophysics Data System (ADS)

Kumar, Punit; Singh, Shiv; Ahmad, Nafees

2018-05-01

Electron acceleration by ponderomotive force of an intense circularly polarized laser pulse in high density magnetized quantum plasma with two different spin states embedded in external static magnetic field. The basic mechanism involves electron acceleration by axial gradient in the ponderomotive potential of laser. The effects of Bohm potential, fermi pressure and intrinsic spin of electron have been taken into account. A simple solution for ponderomotive electron acceleration has been established and effect of spin polarization is analyzed.

Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond the AK13

NASA Astrophysics Data System (ADS)

Armiento, Rickard

The Armiento-Kümmel functional from 2013 (AK13) is a non-empirical semi-local exchange functional on generalized gradient approximation form (GGA) in Kohn-Sham (KS) density functional theory (DFT). Recent works have established that AK13 gives improved electronic-structure exchange features over other semi-local methods, with a qualitatively improved orbital description and band structure. For example, the Kohn-Sham band gap is greatly extended, as it is for exact exchange. This talk outlines recent efforts towards new exchange-correlation functionals based on, and extending, the AK13 design ideas. The aim is to improve the quantitative accuracy, the description of energetics, and to address other issues found with the original formulation. Swedish e-Science Research Centre (SeRC).

Ozone-initiated chemistry in an occupied simulated aircraft cabin.

PubMed

Weschler, Charles J; Wisthaler, Armin; Cowlin, Shannon; Tamás, Gyöngyi; Strøm-Tejsen, Peter; Hodgson, Alfred T; Destaillats, Hugo; Herrington, Jason; Zhang, Junfeng; Nazaroff, William W

2007-09-01

We have used multiple analytical methods to characterize the gas-phase products formed when ozone was added to cabin air during simulated 4-hour flights that were conducted in a reconstructed section of a B-767 aircraft containing human occupants. Two separate groups of 16 females were each exposed to four conditions: low air exchange (4.4 (h-1)), <2 ppb ozone; low air exchange, 61-64 ppb ozone; high air exchange (8.8 h(-1)), <2 ppb ozone; and high air exchange, 73-77 ppb ozone. The addition of ozone to the cabin air increased the levels of identified byproducts from approximately 70 to 130 ppb at the lower air exchange rate and from approximately 30 to 70 ppb at the higher air exchange rate. Most of the increase was attributable to acetone, nonanal, decanal, 4-oxopentanal (4-OPA), 6-methyl-5-hepten-2-one (6-MHO), formic acid, and acetic acid, with 0.25-0.30 mol of quantified product volatilized per mol of ozone consumed. Several of these compounds reached levels above their reported odor thresholds. Most byproducts were derived from surface reactions with occupants and their clothing, consistent with the inference that occupants were responsible for the removal of >55% of the ozone in the cabin. The observations made in this study have implications for other indoor settings. Whenever human beings and ozone are simultaneously present, one anticipates production of acetone, nonanal, decanal, 6-MHO, geranyl acetone, and 4-OPA.

Micro-balance sensor integrated with atomic layer deposition chamber

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

Martinson, Alex B. F.; Libera, Joseph A.; Elam, Jeffrey W.

The invention is directed to QCM measurements in monitoring ALD processes. Previously, significant barriers remain in the ALD processes and accurate execution. To turn this exclusively dedicated in situ technique into a routine characterization method, an integral QCM fixture was developed. This new design is easily implemented on a variety of ALD tools, allows rapid sample exchange, prevents backside deposition, and minimizes both the footprint and flow disturbance. Unlike previous QCM designs, the fast thermal equilibration enables tasks such as temperature-dependent studies and ex situ sample exchange, further highlighting the feasibility of this QCM design for day-to-day use. Finally, themore » in situ mapping of thin film growth rates across the ALD reactor was demonstrated in a popular commercial tool operating in both continuous and quasi-static ALD modes.« less

Surrogates for numerical simulations; optimization of eddy-promoter heat exchangers

NASA Technical Reports Server (NTRS)

Patera, Anthony T.; Patera, Anthony

1993-01-01

Although the advent of fast and inexpensive parallel computers has rendered numerous previously intractable calculations feasible, many numerical simulations remain too resource-intensive to be directly inserted in engineering optimization efforts. An attractive alternative to direct insertion considers models for computational systems: the expensive simulation is evoked only to construct and validate a simplified, input-output model; this simplified input-output model then serves as a simulation surrogate in subsequent engineering optimization studies. A simple 'Bayesian-validated' statistical framework for the construction, validation, and purposive application of static computer simulation surrogates is presented. As an example, dissipation-transport optimization of laminar-flow eddy-promoter heat exchangers are considered: parallel spectral element Navier-Stokes calculations serve to construct and validate surrogates for the flowrate and Nusselt number; these surrogates then represent the originating Navier-Stokes equations in the ensuing design process.

Use of a Mobile Application to Help Students Develop Skills Needed in Solving Force Equilibrium Problems

NASA Astrophysics Data System (ADS)

Yang, Eunice

2016-02-01

This paper discusses the use of a free mobile engineering application (app) called Autodesk® ForceEffect™ to provide students assistance with spatial visualization of forces and more practice in solving/visualizing statics problems compared to the traditional pencil-and-paper method. ForceEffect analyzes static rigid-body systems using free-body diagrams (FBDs) and provides solutions in real time. It is a cost-free software that is available for download on the Internet. The software is supported on the iOS™, Android™, and Google Chrome™ platforms. It is easy to use and the learning curve is approximately two hours using the tutorial provided within the app. The use of ForceEffect has the ability to provide students different problem modalities (textbook, real-world, and design) to help them acquire and improve on skills that are needed to solve force equilibrium problems. Although this paper focuses on the engineering mechanics statics course, the technology discussed is also relevant to the introductory physics course.

Evaluation of magnetic resonance imaging issues for implantable microfabricated magnetic actuators.

PubMed

Lee, Hyowon; Xu, Qing; Shellock, Frank G; Bergsneider, Marvin; Judy, Jack W

2014-02-01

The mechanical robustness of microfabricated torsional magnetic actuators in withstanding the strong static fields (7 T) and time-varying field gradients (17 T/m) produced by an MR system was studied in this investigation. The static and dynamic mechanical characteristics of 30 devices were quantitatively measured before and after exposure to both strong uniform and non-uniform magnetic fields. The results showed no statistically significant change in both the static and dynamic mechanical performance, which mitigate concerns about the mechanical stability of these devices in association with MR systems under the conditions used for this assessment. The MR-induced heating was also measured in a 3-T/128-MHz MR system. The results showed a minimal increase (1.6 °C) in temperature due to the presence of the magnetic microactuator array. Finally, the size of the MR-image artifacts created by the magnetic microdevices were quantified. The signal loss caused by the devices was approximately four times greater than the size of the device.

Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation

NASA Astrophysics Data System (ADS)

Luis, Josep M.; Martí, Josep; Duran, Miquel; Andrés, JoséL.

1997-04-01

Electronic and nuclear contributions to the static molecular electrical properties, along with the Stark tuning rate ( δνE ) and the infrared cross section changes ( δSE) have been calculated at the SCF level and at different correlated levels of theory, using a TZ2P basis set and finite field techniques. Nuclear contributions to these molecular properties have also been calculated using a recent analytical approach that allow both to check the accuracy of the finite field values, and to evaluate the importance of higher-order derivatives. The HF, CO, H 2O, H 2CO, and CH 4 molecules have been studied and the results compared to experimental date when available. The paper shows that nuclear relaxation and vibrational contributions must be included in order to obtain accurate values of the static electrical properties. Two different, combined approaches are proposed to predict experimental values of the electrical properties to an error smaller than 5%.

Lamination residual stresses in hybrid composites, part 1

NASA Technical Reports Server (NTRS)

Daniel, I. M.; Liber, T.

1976-01-01

An experimental investigation was conducted to study lamination residual stresses for various material and loading parameters. The effects of hybridization on residual stresses and residual properties after thermal cycling under load were determined in angle-ply graphite/Kevlar/epoxy and graphite/S-glass/epoxy laminates. Residual strains in the graphite plies are not appreciably affected by the type and number of hybridizing plies. Computed residual stresses at room temperature in the S-glass plies reach values up to seventy-five percent of the transverse strength of the material. Computed residual stresses in the graphite plies exceed the static strength by approximately ten percent. In the case of Kevlar plies, computed residual stresses far exceed the static strength indicating possible early failure of these plies. Static testing of the hybrids above indicates that failure is governed by the ultimate strain of the graphite plies. In thermally cycled hybrids, in general, residual moduli were somewhat lower and residual strengths were higher than initial values.

MSC/NASTRAN Stress Analysis of Complete Models Subjected to Random and Quasi-Static Loads

NASA Technical Reports Server (NTRS)

Hampton, Roy W.

2000-01-01

Space payloads, such as those which fly on the Space Shuttle in Spacelab, are designed to withstand dynamic loads which consist of combined acoustic random loads and quasi-static acceleration loads. Methods for computing the payload stresses due to these loads are well known and appear in texts and NASA documents, but typically involve approximations such as the Miles' equation, as well as possible adjustments based on "modal participation factors." Alternatively, an existing capability in MSC/NASTRAN may be used to output exact root mean square [rms] stresses due to the random loads for any specified elements in the Finite Element Model. However, it is time consuming to use this methodology to obtain the rms stresses for the complete structural model and then combine them with the quasi-static loading induced stresses. Special processing was developed as described here to perform the stress analysis of all elements in the model using existing MSC/NASTRAN and MSC/PATRAN and UNIX utilities. Fail-safe and buckling analyses applications are also described.

High-power closed-cycle 4He cryostat with top-loading sample exchange

NASA Astrophysics Data System (ADS)

Piegsa, F. M.; van den Brandt, B.; Kirch, K.

2017-10-01

We report on the development of a versatile cryogen-free laboratory cryostat based upon a commercial pulse tube cryocooler. It provides enough cooling power for continuous recondensation of circulating 4He gas at a condensation pressure of approximately 250 mbar. Moreover, the cryostat allows for exchange of different cryostat-inserts as well as fast and easy ;wet; top-loading of samples directly into the 1 K pot with a turn-over time of less than 75 min. Starting from room temperature and using a 4He cryostat-insert, a base temperature of 1.0 K is reached within approximately seven hours and a cooling power of 250 mW is established at 1.24 K.

Susceptibility of a Magnetic Impurity in Weakly Localized Regime

NASA Astrophysics Data System (ADS)

Suga, Seiichiro; Kasai, Hideaki; Okiji, Ayao

1987-12-01

Interplay between the randomness and the s-d exchange interaction is investigated theoretically in the weakly localized regime through the temperature dependence of the susceptibility. In the first half the analytic calculations are performed perturbatively in terms of the s-d exchange coupling constant. It is shown that the quantum corrections to the susceptibility construct geometric series and can be summed up as simple formulae within the framework of the most divergent approximation. In the second half the numerical calculations are performed with the use of the self-consistent ladder approximation. It is shown that the effective Curie constant decreases more rapidly with decreasing the temperature than that in the usual Kondo systems.

Markovian approximation in foreign exchange markets

NASA Astrophysics Data System (ADS)

Baviera, Roberto; Vergni, Davide; Vulpiani, Angelo

2000-06-01

In this paper, using the exit-time statistic, we study the structure of the price variations for the high-frequency data set of the bid-ask Deutschemark/US dollar exchange rate quotes registered by the inter-bank Reuters network over the period October 1, 1992 to September 30, 1993. Having rejected random-walk models for the returns, we propose a Markovian model which reproduce the available information of the financial series. Besides the usual correlation analysis we have verified the validity of this model by means of other tools all inspired by information theory. These techniques are not only severe tests of the approximation but also evidence of some aspects of the data series which have a clear financial relevance.

Inelastic cross sections for low-energy electrons in liquid water: exchange and correlation effects.

PubMed

Emfietzoglou, Dimitris; Kyriakou, Ioanna; Garcia-Molina, Rafael; Abril, Isabel; Nikjoo, Hooshang

2013-11-01

Low-energy electrons play a prominent role in radiation therapy and biology as they are the largest contributor to the absorbed dose. However, no tractable theory exists to describe the interaction of low-energy electrons with condensed media. This article presents a new approach to include exchange and correlation (XC) effects in inelastic electron scattering at low energies (below ∼10 keV) in the context of the dielectric theory. Specifically, an optical-data model of the dielectric response function of liquid water is developed that goes beyond the random phase approximation (RPA) by accounting for XC effects using the concept of the many-body local-field correction (LFC). It is shown that the experimental energy-loss-function of liquid water can be reproduced by including into the RPA dispersion relations XC effects (up to second order) calculated in the time-dependent local-density approximation with the addition of phonon-induced broadening in N. D. Mermin's relaxation-time approximation. Additional XC effects related to the incident and/or struck electrons are included by means of the vertex correction calculated by a modified Hubbard formula for the exchange-only LFC. Within the first Born approximation, the present XC corrections cause a significantly larger reduction (∼10-50%) to the inelastic cross section compared to the commonly used Mott and Ochkur approximations, while also yielding much better agreement with the recent experimental data for amorphous ice. The current work offers a manageable, yet rigorous, approach for including non-Born effects in the calculation of inelastic cross sections for low-energy electrons in liquid water, which due to its generality, can be easily extended to other condensed media.

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

Kinetics of hydrogen isotope exchange in β-phase Pd-H-D

DOE PAGES

Luo, Weifang; Cowgill, Donald F.

2015-07-22

Hydrogen isotope gas exchange within palladium powders is examined using a batch-type reactor coupled to a residual gas analyzer (RGA). Furthermore, the exchange rates in both directions (H 2 + PdD and D 2 + PdH) are measured in the temperature range 178–323 K for the samples with different particle sizes. The results show this batch-type exchange is closely approximated as a first-order kinetic process with a rate directly proportional to the surface area of the powder particles. An exchange rate constant of 1.40 ± 0.24 μmol H 2/atm cm 2 s is found for H 2 + PdD atmore » 298 K, 1.4 times higher than that for D 2 + PdH, with an activation energy of 25.0 ± 3.2 kJ/mol H for both exchange directions. Finally, a comparison of exchange measurement techniques shows these coefficients, and the fundamental exchange probabilities are in good agreement with those obtained by NMR and flow techniques.« less

Comparison of the performance of the activPAL Professional physical activity logger to a discrete accelerometer-based activity monitor.

PubMed

Godfrey, A; Culhane, K M; Lyons, G M

2007-10-01

The aim of this study was to assess the accuracy of the 'activPAL Professional' physical activity logger by comparing its output to that of a proven discrete accelerometer-based activity monitor during extended measurements on healthy subjects while performing activities of daily living (ADL). Ten healthy adults, with unrestricted mobility, wore both the activPAL and the discrete dual accelerometer (Analog Devices ADXL202)-based activity monitor that recorded in synchronization with each other. The accelerometer derived data were then compared to that generated by the activPAL and a complete statistical and error analysis was performed using a Matlab program. This program determined trunk and thigh inclination angles to distinguish between sitting/lying, standing and stepping for the discrete accelerometer device and amount of time spent on each activity. Analysis was performed on a second-by-second basis and then categorized at 15s intervals in direct comparison with the activPAL generated data. Of the total time monitored (approximately 60 h) the detection accuracies for static and dynamic activities were approximately 98%. In a population of healthy adults, the data obtained from the activPAL Professional physical activity logger for both static and dynamic activities showed a close match to a proven discrete accelerometer data with an offset of approximately 2% between the two systems.

76 FR 20793 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-13

..., approximately 40% of CBOE Floor Broker Trading Permit Holders would fall under Tier 1 and would no longer be... Holders fall under Tier 4, having a PAR Official execute more than 75% of the Trading Permit Holder's... ``Exchange'') proposes to amend its Fees Schedule to establish volume threshold tiers for the assessment of...

High Pt utilization PEMFC electrode obtained by alternative ion-exchange/electrodeposition.

PubMed

Chen, Siguo; Wei, Zidong; Li, Hua; Li, Li

2010-12-14

High Pt utilization PEMFC electrodes were prepared by an alternative ion-exchange/electrodeposition (AIEE) technique. The results demonstrated that the MEA employing an AIEE electrode with a Pt loading of 0.014 mg Pt cm(-2) exhibits performance approximately 2.2 times larger than that employing a conventional Nafion-bonded Pt/C electrode with a same Pt loading.

Exploring Culture from a Distance: A U.S./Israeli E-Mail Exchange Project.

ERIC Educational Resources Information Center

Nutta, Joyce W.; Spector-Cohen, Elana

2002-01-01

Explores the use of electronic mail to link native-English-speaking teachers and teacher candidates in one country with English-as-a-Foreign-Language students in the other. An average of 10 participants per semester have spent approximately 2 months leaning about each other's cultures through an e-mail exchange of ideas and views. (Author/VWL)

Helicity in dynamic atmospheric processes

NASA Astrophysics Data System (ADS)

Kurgansky, M. V.

2017-03-01

An overview on the helicity of the velocity field and the role played by this concept in modern research in the field of geophysical fluid dynamics and dynamic meteorology is given. Different (both previously known in the literature and first presented) formulations of the equation of helicity balance in atmospheric motions (including those with allowance for effects of air compressibility and Earth's rotation) are brought together. Equations and relationships are given which are valid in different approximations accepted in dynamic meteorology: Boussinesq approximation, quasi-static approximation, and quasi-geostrophic approximation. Emphasis is placed on the analysis of helicity budget in large-scale quasi-geostrophic systems of motion; a formula for the helicity flux across the upper boundary of the nonlinear Ekman boundary layer is given, and this flux is shown to be exactly compensated for by the helicity destruction inside the Ekman boundary layer.

Spin-1 Heisenberg ferromagnet using pair approximation method

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

Mert, Murat; Mert, Gülistan; Kılıç, Ahmet

2016-06-08

Thermodynamic properties for Heisenberg ferromagnet with spin-1 on the simple cubic lattice have been calculated using pair approximation method. We introduce the single-ion anisotropy and the next-nearest-neighbor exchange interaction. We found that for negative single-ion anisotropy parameter, the internal energy is positive and heat capacity has two peaks.

Formally exact integral equation theory of the exchange-only potential in density functional theory: Refined closure approximation

NASA Astrophysics Data System (ADS)

March, N. H.; Nagy, Á.

A fonnally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a `closure' function P(r) satisfying the exact sum rule ∫ P(r) dr = 0. The simplest choice P(r) = 0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.

Effects of Static Stretching and Playing Soccer on Knee Laxity.

PubMed

Baumgart, Christian; Gokeler, Alli; Donath, Lars; Hoppe, Matthias W; Freiwald, Jürgen

2015-11-01

This study investigated exercise-induced effects of static stretching and playing soccer on anterior tibial translation (ATT) of the knee joint. Randomized controlled trial. University biomechanics laboratory. Thirty-one athletes were randomly assigned into a stretching (26.9 ± 6.2 years, 1.77 ± 0.09 m, 67.9 ± 10.7 kg) and a control group (27.9 ± 7.4 years, 1.75 ± 0.08 m, 72.0 ± 14.9 kg). Thirty-one amateur soccer players in an additional soccer group (25.1 ± 5.6 years, 1.74 ± 0.10 m, 71.8 ± 14.8 kg). All participants had no history of knee injury requiring surgery and any previous knee ligament or cartilage injury. The stretching group performed 4 different static stretching exercises with a duration of 2 × 20 seconds interspersed with breaks of 10 seconds. The soccer group completed a 90-minute soccer-specific training program. The control group did not perform any physical activity for approximately 30 minutes. Anterior tibial translation was measured with the KT-1000 knee arthrometer at forces of 67 N, 89 N, and maximal manual force (Max) before and after the intervention. There was a significant increase in ATT after static stretching and playing soccer at all applied forces. Maximal manual testing revealed a mean increase of ATT after static stretching of 2.1 ± 1.6 mm (P < 0.0005) and after playing soccer of 1.0 ± 1.5 mm (P = 0.001). The ATT increase after static stretching at 67 and 89 N is significantly higher than in controls. At maximum manual testing, significant differences were evident between all groups. Static stretching and playing soccer increase ATT and may consequently influence mechanical factors of the anterior cruciate ligament. The ATT increase after static stretching was greater than after playing soccer. The observed increase in ATT after static stretching and playing soccer may be associated with changes in kinesthetic perception and sensorimotor control, activation of muscles, joint stability, overall performance, and higher injury risk.

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

Bleiziffer, Patrick, E-mail: patrick.bleiziffer@fau.de; Krug, Marcel; Görling, Andreas

A self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem, employing the frequency-dependent exact exchange kernel f{sub x} is presented. The resulting SC-exact-exchange-only (EXX)-ACFD method leads to even more accurate correlation potentials than those obtained within the direct random phase approximation (dRPA). In contrast to dRPA methods, not only the Coulomb kernel but also the exact exchange kernel f{sub x} is taken into account in the EXX-ACFD correlation which results in a method that, unlike dRPA methods, is free of self-correlations, i.e., a method that treats exactly all one-electron systems, like, e.g., the hydrogen atom. The self-consistent evaluation ofmore » EXX-ACFD total energies improves the accuracy compared to EXX-ACFD total energies evaluated non-self-consistently with EXX or dRPA orbitals and eigenvalues. Reaction energies of a set of small molecules, for which highly accurate experimental reference data are available, are calculated and compared to quantum chemistry methods like Møller-Plesset perturbation theory of second order (MP2) or coupled cluster methods [CCSD, coupled cluster singles, doubles, and perturbative triples (CCSD(T))]. Moreover, we compare our methods to other ACFD variants like dRPA combined with perturbative corrections such as the second order screened exchange corrections or a renormalized singles correction. Similarly, the performance of our EXX-ACFD methods is investigated for the non-covalently bonded dimers of the S22 reference set and for potential energy curves of noble gas, water, and benzene dimers. The computational effort of the SC-EXX-ACFD method exhibits the same scaling of N{sup 5} with respect to the system size N as the non-self-consistent evaluation of only the EXX-ACFD correlation energy; however, the prefactor increases significantly. Reaction energies from the SC-EXX-ACFD method deviate quite little from EXX-ACFD energies obtained non-self-consistently with dRPA orbitals and eigenvalues, and the deviation reduces even further if the Coulomb kernel is scaled by a factor of 0.75 in the dRPA to reduce self-correlations in the dRPA correlation potential. For larger systems, such a non-self-consistent EXX-ACFD method is a competitive alternative to high-level wave-function-based methods, yielding higher accuracy than MP2 and CCSD methods while exhibiting a better scaling of the computational effort than CCSD or CCSD(T) methods. Moreover, EXX-ACFD methods were shown to be applicable in situation characterized by static correlation.« less

Presence of glassy state and large exchange bias in nanocrystalline BiFeO3

NASA Astrophysics Data System (ADS)

Srivastav, Simant Kumar; Johari, Anima; Patel, S. K. S.; Gajbhiye, N. S.

2017-11-01

We investigated the static and dynamic aspects of the magnetic properties for single phase nanocrystalline BiFeO3 with average crystallite size of 35 nm. The frequency dependence of the peak is observed in the real part of ac susceptibility χ‧ac vs T measurement and described well by the Vogel-Fulcher law as well as the power law. These analyses indicated the existence of cluster glass state with significant interaction among the spin clusters and results in cluster-glass like cooperative freezing at low temperature. The influence of temperature and magnetic field cooling on the exchange bias effect is investigated. A training effect is also observed. We have reported a significantly high ZFC & FC exchange bias of 200 Oe & 450 Oe at 300 K and 900 Oe & 2100 Oe at 5 K. The obtained results are interpreted in the framework of core-shell model, where the core of the BFO nanoparticles shows antiferromagnetic behavior and surrounded by CG-like ferromagnetic (FM) shell associated to uncompensated surface spins.

On the expected relationships among apparent stress, static stress drop, effective shear fracture energy, and efficiency

USGS Publications Warehouse

Beeler, N.M.; Wong, T.-F.; Hickman, S.H.

2003-01-01

We consider expected relationships between apparent stress ??a and static stress drop ????s using a standard energy balance and find ??a = ????s (0.5 - ??), where ?? is stress overshoot. A simple implementation of this balance is to assume overshoot is constant; then apparent stress should vary linearly with stress drop, consistent with spectral theories (Brune, 1970) and dynamic crack models (Madariaga, 1976). Normalizing this expression by the static stress drop defines an efficiency ??sw = ??sa/????s as follows from Savage and Wood (1971). We use this measure of efficiency to analyze data from one of a number of observational studies that find apparent stress to increase with seismic moment, namely earthquakes recorded in the Cajon Pass borehole by Abercrombie (1995). Increases in apparent stress with event size could reflect an increase in seismic efficiency; however, ??sw for the Cajon earthquakes shows no such increase and is approximately constant over the entire moment range. Thus, apparent stress and stress drop co-vary, as expected from the energy balance at constant overshoot. The median value of ??sw for the Cajon earthquakes is four times lower than ??sw for laboratory events. Thus, these Cajon-recorded earthquakes have relatively low and approximately constant efficiency. As the energy balance requires ??sw = 0.5 - ??, overshoot can be estimated directly from the Savage-Wood efficiency; overshoot is positive for Cajon Pass earthquakes. Variations in apparent stress with seismic moment for these earthquakes result primarily from systematic variations in static stress drop with seismic moment and do not require a relative decrease in sliding resistance with increasing event size (dynamic weakening). Based on the comparison of field and lab determinations of the Savage-Wood efficiency, we suggest the criterion ??sw > 0.3 as a test for dynamic weakening in excess of that seen in the lab.

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

Coruh, M; Ewell, L; Demez, N

Purpose: To estimate the dose delivered to a moving lung tumor by proton therapy beams of different modulation types, and compare with Monte Carlo predictions. Methods: A radiology support devices (RSD) phantom was irradiated with therapeutic proton radiation beams using two different types of modulation: uniform scanning (US) and double scattered (DS). The Eclipse© dose plan was designed to deliver 1.00Gy to the isocenter of a static ∼3×3×3cm (27cc) tumor in the phantom with 100% coverage. The peak to peak amplitude of tumor motion varied from 0.0 to 2.5cm. The radiation dose was measured with an ion-chamber (CC-13) located withinmore » the tumor. The time required to deliver the radiation dose varied from an average of 65s for the DS beams to an average of 95s for the US beams. Results: The amount of radiation dose varied from 100% (both US and DS) to the static tumor down to approximately 92% for the moving tumor. The ratio of US dose to DS dose ranged from approximately 1.01 for the static tumor, down to 0.99 for the 2.5cm moving tumor. A Monte Carlo simulation using TOPAS included a lung tumor with 4.0cm of peak to peak motion. In this simulation, the dose received by the tumor varied by ∼40% as the period of this motion varied from 1s to 4s. Conclusion: The radiation dose deposited to a moving tumor was less than for a static tumor, as expected. At large (2.5cm) amplitudes, the DS proton beams gave a dose closer to the desired dose than the US beams, but equal within experimental uncertainty. TOPAS Monte Carlo simulation can give insight into the moving tumor — dose relationship. This work was supported in part by the Philips corporation.« less

Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

NASA Astrophysics Data System (ADS)

Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

2018-05-01

Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

Development, Fabrication, and Testing of a Liquid/Liquid Microchannel Heat Exchanger for Constellation Spacecrafts

NASA Technical Reports Server (NTRS)

Hawkins-Reynolds, Ebony; Le,Hung; Stephans, Ryan A.

2009-01-01

Minimizing mass and volume is critically important for space hardware. Microchannel technology can be used to decrease both of these parameters for heat exchangers. Working in concert with NASA, Pacific Northwest National Laboratories (PNNL) has developed a microchannel liquid/liquid heat exchanger that has resulted in significant mass and volume savings. The microchannel heat exchanger delivers these improvements without sacrificing thermal and pressure drop performance. A conventional heat exchanger has been tested and the performance of it recorded to compare it to the microchannel heat exchanger that PNNL has fabricated. The microchannel heat exchanger was designed to meet all of the requirements of the baseline heat exchanger, while reducing the heat exchanger mass and volume. The baseline heat exchanger was designed to have an transfer approximately 3.1 kW for a specific set of inlet conditions. The baseline heat exchanger mass was 2.7 kg while the microchannel mass was only 2.0 kg. More impressive, however, was the volumetric savings associated with the microchannel heat exchanger. The microchannel heat exchanger was an order of magnitude smaller than the baseline heat exchanger (2180cm3 vs. 311 cm3). This paper will describe the test apparatus designed to complete performance tests for both heat exchangers. Also described in this paper will be the performance specifications for the microchannel heat exchanger and how they compare to the baseline heat exchanger.

Self-Interaction Error in Density Functional Theory: An Appraisal.

PubMed

Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

2018-05-03

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

Adatom lifetime in film growth at solid surfaces in the framework of the Johnson Mehl Avrami Kolmogorov model

NASA Astrophysics Data System (ADS)

Tomellini, M.; Fanfoni, M.

1999-10-01

On the basis of the quasi-static approximation and for simultaneous nucleation the adatom lifetime, τ, during film growth at solid surfaces has been computed by Monte Carlo (MC) simulation. The quantity DN0τ, N0 and D being respectively the cluster density and the adatom diffusion coefficient, is found to depend upon the portion of surface covered by clusters and, very weakly, on N0. Moreover, a stochastic approach based on the Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory has been developed to obtain the analytical expression of the MC curve. The collision factor of the mean island has been calculated and compared with those previously obtained from the uniform depletion approximation and the lattice approximation.

Size-dependent error of the density functional theory ionization potential in vacuum and solution

DOE PAGES

Sosa Vazquez, Xochitl A.; Isborn, Christine M.

2015-12-22

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

Size-dependent error of the density functional theory ionization potential in vacuum and solution

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

Sosa Vazquez, Xochitl A.; Isborn, Christine M., E-mail: cisborn@ucmerced.edu

2015-12-28

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

Dynamic Stabilization of Metal Oxide–Water Interfaces

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

McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.

2017-02-08

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locationsmore » and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.« less

Temporal issues in person-organization fit, person-job fit and turnover: The role of leader-member exchange.

PubMed

Boon, Corine; Biron, Michal

2016-12-01

Person-environment fit has been found to have significant implications for employee attitudes and behaviors. Most research to date has approached person-environment fit as a static phenomenon, and without examining how different types of person-environment fit may affect each other. In particular, little is known about the conditions under which fit with one aspect of the environment influences another aspect, as well as subsequent behavior. To address this gap we examine the role of leader-member exchange in the relationship between two types of person-environment fit over time: person-organization and person-job fit, and subsequent turnover. Using data from two waves (T1 and T2, respectively) and turnover data collected two years later (T3) from a sample of 160 employees working in an elderly care organization in the Netherlands, we find that person-organization fit at T1 is positively associated with person-job fit at T2, but only for employees in high-quality leader-member exchange relationships. Higher needs-supplies fit at T2 is associated with lower turnover at T3. In contrast, among employees in high-quality leader-member exchange relationships, the demands-abilities dimension of person-job fit at T2 is associated with higher turnover at T3.

Temporal issues in person–organization fit, person–job fit and turnover: The role of leader–member exchange

PubMed Central

Boon, Corine; Biron, Michal

2016-01-01

Person–environment fit has been found to have significant implications for employee attitudes and behaviors. Most research to date has approached person–environment fit as a static phenomenon, and without examining how different types of person–environment fit may affect each other. In particular, little is known about the conditions under which fit with one aspect of the environment influences another aspect, as well as subsequent behavior. To address this gap we examine the role of leader–member exchange in the relationship between two types of person–environment fit over time: person–organization and person–job fit, and subsequent turnover. Using data from two waves (T1 and T2, respectively) and turnover data collected two years later (T3) from a sample of 160 employees working in an elderly care organization in the Netherlands, we find that person–organization fit at T1 is positively associated with person–job fit at T2, but only for employees in high-quality leader–member exchange relationships. Higher needs–supplies fit at T2 is associated with lower turnover at T3. In contrast, among employees in high-quality leader–member exchange relationships, the demands–abilities dimension of person–job fit at T2 is associated with higher turnover at T3. PMID:27904171

Comparison of amine-selective properties of weak and strong cation-exchangers.

PubMed

Stenholm, Ake; Lindgren, Helena; Shaffie, Juliana

2006-09-22

The capacity of several weak and strong cation-exchangers to adsorb 2-diethylaminoethanol (DEAE) and (2,3-hydroxypropyl) trimethylammonium chloride (HPMAC) from sodium-containing process water streams, and the ease of subsequently eluting the amines and regenerating the exchangers, were investigated. (2,3-hydroxypropyl) trimethylammonium chloride was enriched 40-fold compared with the initial amine/sodium-ratio in the bulk fluid by Amberlite IRC-50. The highest selectivity for 2-diethylaminoethanol (26-fold) was provided by Imac HP336. Neither of the selected strong cation-exchangers showed any selectivity towards 2-diethylaminoethanol, but they enriched (2,3-hydroxypropyl) trimethylammonium chloride approximately three to four fold. These findings suggest that weak cation-exchangers (WCX) could be readily used for the selective removal of these or similar amines from sodium-containing process waters.

A spline-based parameter and state estimation technique for static models of elastic surfaces

NASA Technical Reports Server (NTRS)

Banks, H. T.; Daniel, P. L.; Armstrong, E. S.

1983-01-01

Parameter and state estimation techniques for an elliptic system arising in a developmental model for the antenna surface in the Maypole Hoop/Column antenna are discussed. A computational algorithm based on spline approximations for the state and elastic parameters is given and numerical results obtained using this algorithm are summarized.

Collisions of low-energy electrons with isopropanol

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

Bettega, M. H. F.; Winstead, C.; McKoy, V.

2011-10-15

We report measured and calculated cross sections for elastic scattering of low-energy electrons by isopropanol (propan-2-ol). The experimental data were obtained using the relative flow technique with helium as the standard gas and a thin aperture as the collimating target gas source, which permits use of this method without the restrictions imposed by the relative flow pressure conditions on helium and the unknown gas. The differential cross sections were measured at energies of 1.5, 2, 3, 5, 6, 8, 10, 15, 20, and 30 eV and for scattering angles from 10 deg. to 130 deg. The cross sections were computedmore » over the same energy range employing the Schwinger multichannel method in the static-exchange plus polarization approximation. Agreement between theory and experiment is very good. The present data are compared with previously calculated and measured results for n-propanol, the other isomer of C{sub 3}H{sub 7}OH. Although the integral and momentum transfer cross sections for the isomers are very similar, the differential cross sections show a strong isomeric effect: In contrast to the f-wave behavior seen in scattering by n-propanol, d-wave behavior is observed in the cross sections of isopropanol. These results corroborate our previous observations in electron collisions with isomers of C{sub 4}H{sub 9}OH.« less

Charge-state dependence of binary-encounter-electron cross sections and peak energies

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

Hidmi, H.I.; Richard, P.; Sanders, J.M.

The charge-state dependence of the binary-encounter-electron (BEE) double-differential cross section (DDCS) at 0[degree] with respect to the beam direction resulting from collisions of 1 MeV/amu H[sup +], C[sup [ital q]+], N[sup [ital q]+], O[sup [ital q]+], F[sup [ital q]+], Si[sup [ital q]+], and Cl[sup [ital q]+], and 0.5 MeV/amu Cu[sup [ital q]+] with H[sub 2] is reported. The data show an enhancement in the BEE DDCS as the charge state of the projectile is decreased, in agreement with the data reported by Richard [ital et] [ital al]. [J. Phys. B 23, L213 (1990)]. The DDCS enhancement ratios observed for themore » three-electron isoelectronic sequence C[sup 3+]:C[sup 6+], N[sup 4+]:N[sup 7+], O[sup 5+]:O[sup 8+], and F[sup 6+]:F[sup 9+] are about 1.35, whereas a DDCS enhancement of 3.5 was observed for Cu[sup 4+]. The BEE enhancement with increasing electrons on the projectile has been shown by several authors to be due to the non-Coulomb static potential of the projectile and additionally to the [ital e]-[ital e] exchange interaction. An impulse-approximation (IA) model fits the shape of the BEE DDCS and predicts a [ital Z][sub [ital p

Low-energy electron collisions with proline and pyrrolidine: A comparative study

NASA Astrophysics Data System (ADS)

Barbosa, Alessandra Souza; Freitas, Thiago Corrêa; Bettega, M. H. F.

2018-02-01

We present a comparative study on the calculated cross sections obtained for the elastic collisions of low-energy electrons with the amino acid proline (C5H9NO2) and its building block pyrrolidine (C4H9N). We employed the Schwinger multichannel method implemented with pseudopotentials to compute integral, differential, and momentum transfer cross sections in the static-exchange plus polarization approximation, for energies up to 15 eV. We report three shape resonances for proline at around 1.7 eV, 6.8 eV, and 10 eV and two shape resonances for pyrrolidine centered at 7 eV and 10.2 eV. The present resonance energies are compared with available experimental data on vertical attachment energies and dissociative electron attachment, where a good agreement is found. From the comparison of the present results with available calculated cross sections for the simplest carboxylic acid, formic acid (HCOOH), and from electronic structure calculations, we found that the first resonance of proline, at 1.7 eV, is due the presence of the carboxylic group, whereas the other two structures, at 6.8 eV and 10 eV, clearly arise from the pyrrolidine ring. A comparison between the differential cross sections for proline and pyrrolidine at some selected energies of the incident electron is also reported in this paper.

Ultrasonic atomization of liquids in drop-chain acoustic fountains

PubMed Central

Simon, Julianna C.; Sapozhnikov, Oleg A.; Khokhlova, Vera A.; Crum, Lawrence A.; Bailey, Michael R.

2015-01-01

When focused ultrasound waves of moderate intensity in liquid encounter an air interface, a chain of drops emerges from the liquid surface to form what is known as a drop-chain fountain. Atomization, or the emission of micro-droplets, occurs when the acoustic intensity exceeds a liquid-dependent threshold. While the cavitation-wave hypothesis, which states that atomization arises from a combination of capillary-wave instabilities and cavitation bubble oscillations, is currently the most accepted theory of atomization, more data on the roles of cavitation, capillary waves, and even heat deposition or boiling would be valuable. In this paper, we experimentally test whether bubbles are a significant mechanism of atomization in drop-chain fountains. High-speed photography was used to observe the formation and atomization of drop-chain fountains composed of water and other liquids. For a range of ultrasonic frequencies and liquid sound speeds, it was found that the drop diameters approximately equalled the ultrasonic wavelengths. When water was exchanged for other liquids, it was observed that the atomization threshold increased with shear viscosity. Upon heating water, it was found that the time to commence atomization decreased with increasing temperature. Finally, water was atomized in an overpressure chamber where it was found that atomization was significantly diminished when the static pressure was increased. These results indicate that bubbles, generated by either acoustic cavitation or boiling, contribute significantly to atomization in the drop-chain fountain. PMID:25977591

Approximate static condensation algorithm for solving multi-material diffusion problems on meshes non-aligned with material interfaces

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

Kikinzon, Evgeny; Kuznetsov, Yuri; Lipnikov, Konstatin

In this study, we describe a new algorithm for solving multi-material diffusion problem when material interfaces are not aligned with the mesh. In this case interface reconstruction methods are used to construct approximate representation of interfaces between materials. They produce so-called multi-material cells, in which materials are represented by material polygons that contain only one material. The reconstructed interface is not continuous between cells. Finally, we suggest the new method for solving multi-material diffusion problems on such meshes and compare its performance with known homogenization methods.

Approximate static condensation algorithm for solving multi-material diffusion problems on meshes non-aligned with material interfaces

DOE PAGES

Kikinzon, Evgeny; Kuznetsov, Yuri; Lipnikov, Konstatin; ...

2017-07-08

In this study, we describe a new algorithm for solving multi-material diffusion problem when material interfaces are not aligned with the mesh. In this case interface reconstruction methods are used to construct approximate representation of interfaces between materials. They produce so-called multi-material cells, in which materials are represented by material polygons that contain only one material. The reconstructed interface is not continuous between cells. Finally, we suggest the new method for solving multi-material diffusion problems on such meshes and compare its performance with known homogenization methods.

The loss rates of O+ in the inner magnetosphere caused by both magnetic field line curvature scattering and charge exchange reactions

NASA Astrophysics Data System (ADS)

Ji, Y.; Shen, C.

2014-03-01

With consideration of magnetic field line curvature (FLC) pitch angle scattering and charge exchange reactions, the O+ (>300 keV) in the inner magnetosphere loss rates are investigated by using an eigenfunction analysis. The FLC scattering provides a mechanism for the ring current O+ to enter the loss cone and influence the loss rates caused by charge exchange reactions. Assuming that the pitch angle change is small for each scattering event, the diffusion equation including a charge exchange term is constructed and solved; the eigenvalues of the equation are identified. The resultant loss rates of O+ are approximately equal to the linear superposition of the loss rate without considering the charge exchange reactions and the loss rate associated with charge exchange reactions alone. The loss time is consistent with the observations from the early recovery phases of magnetic storms.

Estimate of the frequency of true incomplete exchanges in human lymphocytes exposed to 1 GeV/u Fe ions in vitro

NASA Technical Reports Server (NTRS)

Wu, H.; George, K.; Yang, T. C.

1999-01-01

PURPOSE: To study the frequency of true incomplete exchanges induced by high-LET radiation. MATERIALS AND METHODS: Human lymphocytes were exposed to 1 GeV/u Fe ions (LET = 140 keV/microm). Chromosome aberrations were analysed by a fluorescence in situ hybridization using a combination of whole-chromosome-specific probes and human telomere probes. Chromosomes 1, 3 and 4 were investigated. RESULTS: The percentage of incomplete exchanges was between 23 and 29% if telomere signals were not considered. The percentage decreased to approximately 10% after ruling out false incomplete exchanges containing telomere signals. The final estimation of true incomplete exchanges was <10%. CONCLUSION: Within a degree of uncertainty, the percentage of true incomplete exchanges in 1 GeV/u Fe ion-irradiated human lymphocytes was similar to that induced by gamma rays.

Impact of air and water vapor environments on the hydrophobicity of surfaces.

PubMed

Weisensee, Patricia B; Neelakantan, Nitin K; Suslick, Kenneth S; Jacobi, Anthony M; King, William P

2015-09-01

Droplet wettability and mobility play an important role in dropwise condensation heat transfer. Heat exchangers and heat pipes operate at liquid-vapor saturation. We hypothesize that the wetting behavior of liquid water on microstructures surrounded by pure water vapor differs from that for water droplets in air. The static and dynamic contact angles and contact angle hysteresis of water droplets were measured in air and pure water vapor environments inside a pressure vessel. Pressures ranged from 60 to 1000 mbar, with corresponding saturation temperatures between 36 and 100°C. The wetting behavior was studied on four hydrophobic surfaces: flat Teflon-coated, micropillars, micro-scale meshes, and nanoparticle-coated with hierarchical micro- and nanoscale roughness. Static advancing contact angles are 9° lower in the water vapor environment than in air on a flat surface. One explanation for this reduction in contact angles is water vapor adsorption to the Teflon. On microstructured surfaces, the vapor environment has little effect on the static contact angles. In all cases, variations in pressure and temperature do not influence the wettability and mobility of the water droplets. In most cases, advancing contact angles increase and contact angle hysteresis decreases when the droplets are sliding or rolling down an inclined surface. Copyright © 2015 Elsevier Inc. All rights reserved.

Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

NASA Astrophysics Data System (ADS)

Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

2017-02-01

The band alignment of prototypical semiconductors and insulators is investigated using first-principles calculations. A dielectric-dependent hybrid functional, where the nonlocal Fock exchange mixing is set at the reciprocal of the static electronic dielectric constant and the exchange correlation is otherwise treated as in the Perdew-Burke-Ernzerhof (PBE0) hybrid functional, is used as well as the Heyd-Scuseria-Ernzerhof (HSE06) hybrid and PBE semilocal functionals. In addition, these hybrid functionals are applied non-self-consistently to accelerate calculations. The systems considered include C and Si in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, InP, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, MgO in the rocksalt structure, and GaN and ZnO in the wurtzite structure. Surface band positions with respect to the vacuum level, i.e., ionization potentials and electron affinities, and band offsets at selected zinc-blende heterointerfaces are evaluated as well as band gaps. The non-self-consistent approach speeds up hybrid functional calculations by an order of magnitude, while it is shown using HSE06 that the resultant band gaps and surface band positions are similar to the self-consistent results. The dielectric-dependent hybrid functional improves the band gaps and surface band positions of wide-gap systems over HSE06. The interfacial band offsets are predicted with a similar degree of precision. Overall, the performance of the dielectric-dependent hybrid functional is comparable to the G W0 approximation based on many-body perturbation theory in the prediction of band gaps and alignments for most systems. The present results demonstrate that the dielectric-dependent hybrid functional, particularly when applied non-self-consistently, is promising for applications to systematic calculations or high-throughput screening that demand both computational efficiency and sufficient accuracy.

Fermions tunneling from a general static Riemann black hole

NASA Astrophysics Data System (ADS)

Chen, Ge-Rui; Huang, Yong-Chang

2015-05-01

In this paper we investigate the tunneling of fermions from a general static Riemann black hole by following Kerner and Mann (Class Quantum Gravit 25:095014, 2008a; Phys Lett B 665:277-283, 2008b) methods. By applying the WKB approximation and the Hamilton-Jacobi ansatz to the Dirac equation, we obtain the standard Hawking temperature. Furthermore, Kerner and Mann (Class Quantum Gravit 25:095014, 2008a; Phys Lett B 665:277-283, 2008b) only calculated the tunneling spectrum of the Dirac particles with spin-up, and we extend the methods to investigate the tunneling of Dirac particles with arbitrary spin directions and also obtain the expected Hawking temperature. Our result provides further evidence for the universality of black hole radiation.

Full-scale Wind-tunnel to Determine a Satisfactory Location for a Service Pitot-static Tube on a Low-wing Monoplane

NASA Technical Reports Server (NTRS)

Parsons, John F

1936-01-01

Surveys of the air flow over the upper surface of four different airfoils were made in the full-scale wind tunnel to determine a satisfactory location for a fixed Pitot-static tube on a low-wing monoplane. The selection was based on small interference errors, less than 5 percent, and on a consideration of structural and ground handling problems. The most satisfactory location on the airfoils without flaps that were investigated was 10 percent of the chord aft and 25 percent of the chord above the trailing edge of a section approximately 40 percent of the semispan inboard of the wing tip. No satisfactory location was found near the wing when the flaps were deflected.

Investigation of the Maximum Spin-Up Coefficients of Friction Obtained During Tests of a Landing Gear Having a Static-Load Rating of 20,000 Pounds

NASA Technical Reports Server (NTRS)

Batterson, Sidney A.

1959-01-01

An experimental investigation was made at the Langley landing loads track to obtain data on the maximum spin-up coefficients of friction developed by a landing gear having a static-load rating of 20,000 pounds. The forward speeds ranged from 0 to approximately 180 feet per second and the sinking speeds, from 2.7 feet per second to 9.4 feet per second. The results indicated the variation of the maximum spin-up coefficient of friction with forward speed and vertical load. Data obtained during this investigation are also compared with some results previously obtained for nonrolling tires to show the effect of forward speed.

A contact stress model for multifingered grasps of rough objects

NASA Technical Reports Server (NTRS)

Sinha, Pramath Raj; Abel, Jacob M.

1990-01-01

The model developed utilizes a contact-stress analysis of an arbitrarily shaped object in a multifingered grasp. The fingers and the object are all treated as elastic bodies, and the region of contact is modeled as a deformable surface patch. The relationship between the friction and normal forces is nonlocal and nonlinear in nature and departs from the Coulomb approximation. The nature of the constraints arising out of conditions for compatibility and static equilibrium motivated the formulation of the model as a nonlinear constrained minimization problem. The model is able to predict the magnitude of the inwardly directed normal forces and both the magnitude and direction of the tangential (friction) forces at each finger-object interface for grasped objects in static equilibrium.

Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH + (Rg = He, Ne, Ar, Kr, Xe): ab initio study

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Antušek, Andrej; Holka, Filip; Sadlej, Joanna

2009-06-01

Extensive ab initio calculations of static electric properties of molecular ions of general formula RgH + (Rg = He, Ne, Ar, Kr, Xe) involving the finite field method and coupled cluster CCSD(T) approach have been done. The relativistic effects were taken into account by Douglas-Kroll-Hess approximation. The numerical stability and reliability of calculated values have been tested using the systematic sequence of Dunning's cc-pVXZ-DK and ANO-RCC-VQZP basis sets. The influence of ZPE and pure vibrational contribution has been discussed. The component αzz has increasing trend in RgH + while the relativistic effect on αzz leads to a small increase of this molecular parameter.

Moisture absorption and bakeout characteristics of rigid-flexible multilayer printed wiring boards

NASA Astrophysics Data System (ADS)

Lula, J. W.

1991-01-01

Moisture absorption and bakeout characteristics of rigid flexible printed wiring boards were determined. It was found that test specimens had absorbed 0.95 weight percent moisture when equilibrated to a 50 percent RH, 25 C environment. Heating those equilibrated specimens in a 120 C static air oven removed 92 percent of this absorbed moisture in 24 h. Heating the samples in a 80 C static air oven removed only 64 percent of the absorbed moisture at the end of 24 h. A 120 C vacuum bake removed moisture at essentially the same rate with parylene slowed the absorption rate by approximately 50 percent but did not appreciably affect the equilibrium moisture content or the drying rate.

Static Longitudinal and Lateral Stability and Control Data Obtained from Tests of a 1/15-Scale Model of the Goodyear XZP5K Airship, TED No. NACA DE 211

NASA Technical Reports Server (NTRS)

Cannon, Michael D.

1956-01-01

Static longitudinal and lateral stability and control data are presented of an investigation on a l/15-scale model of the Goodyear XZP5K airship over a pitch and yaw range of +/-20 deg and 0 deg to 30 deg, respectively, for various rudder and elevator deflections. Two tail configurations of different plan forms were tested and wake and boundary-layer surveys were conducted. Testing was conducted in the Langley full-scale tunnel at a Reynolds number of approximately 16.5 x 10(exp 6) based on hull length, and corresponds to a Mach number of about 0.12.

Nuclear reactor transient analysis via a quasi-static kinetics Monte Carlo method

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

Jo, YuGwon; Cho, Bumhee; Cho, Nam Zin, E-mail: nzcho@kaist.ac.kr

2015-12-31

The predictor-corrector quasi-static (PCQS) method is applied to the Monte Carlo (MC) calculation for reactor transient analysis. To solve the transient fixed-source problem of the PCQS method, fission source iteration is used and a linear approximation of fission source distributions during a macro-time step is introduced to provide delayed neutron source. The conventional particle-tracking procedure is modified to solve the transient fixed-source problem via MC calculation. The PCQS method with MC calculation is compared with the direct time-dependent method of characteristics (MOC) on a TWIGL two-group problem for verification of the computer code. Then, the results on a continuous-energy problemmore » are presented.« less

Recombination of Hydrogen-Air Combustion Products in an Exhaust Nozzle

NASA Technical Reports Server (NTRS)

Lezberg, Erwin A.; Lancashire, Richard B.

1961-01-01

Thrust losses due to the inability of dissociated combustion gases to recombine in exhaust nozzles are of primary interest for evaluating the performance of hypersonic ramjets. Some results for the expansion of hydrogen-air combustion products are described. Combustion air was preheated up to 33000 R to simulate high-Mach-number flight conditions. Static-temperature measurements using the line reversal method and wall static pressures were used to indicate the state of the gas during expansion. Results indicated substantial departure from the shifting equilibrium curve beginning slightly downstream of the nozzle throat at stagnation pressures of 1.7 and 3.6 atmospheres. The results are compared with an approximate method for determining a freezing point using an overall rate equation for the oxidation of hydrogen.

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

DOE PAGES

Jónsson, Elvar Örn; Lehtola, Susi; Jónsson, Hannes

2015-06-01

Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the application of PZ-SIC gives a large overcorrection and leads to significant underestimation of the atomization energy. The exchange enhancement factor that is optimal for the generalized gradient approximation within the Kohn-Sham (KS) approach may not be optimal for the self-interaction corrected functional. The PBEsol functional, wheremore » the exchange enhancement factor was optimized for solids, gives poor results for molecules in KS but turns out to work better than PBE in PZ-SIC calculations. The exchange enhancement is weaker in PBEsol and the functional is closer to the local density approximation. Furthermore, the drop in the exchange enhancement factor for increasing reduced gradient in the PW91 functional gives more accurate results than the plateaued enhancement in the PBE functional. A step towards an optimal exchange enhancement factor for a gradient dependent functional of the PZ-SIC form is taken by constructing an exchange enhancement factor that mimics PBEsol for small values of the reduced gradient, and PW91 for large values. The average atomization energy is then in closer agreement with the high-level quantum chemistry calculations, but the variance is still large, the F 2 molecule being a notable outlier.« less

Corrections to the one-photon approximation in the 0+-->2+ transition of 12C

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

Paul Gueye; Madeleine Bernheim; J. F. Danel

2001-04-18

Contribution of higher order effects to the one-photon exchange approximation were studied in the first excited state of 12C by comparing inclusive inelastic scattering cross sections of electrons and positrons obtained at the Saclay Linear Accelerator. The data were compared to a distorted wave Born approximation (DWBA)calculation. The results indicate an effect less than 2% within 2sigma, compatible with what was observed in recent elastic scattering measurements.

Climatology of the winter Red Sea Trough

NASA Astrophysics Data System (ADS)

Awad, Adel M.; Almazroui, Mansour

2016-12-01

In this study, a new and objective method for detecting the Red Sea Trough (RST) was developed using mean sea level pressure (SLP) data from NCEP/NCAR reanalysis dataset from the winters of 1956 to 2015 to identify the Sudan Low and its trough. Approximately 96% of the winter RSTs were generated near two main sources, South Sudan and southeastern Sudan, and approximately 85% of these troughs were in four of the most outer areas surrounding the northern Red Sea. Moreover, from west to east of the Red Sea, the RST was affected by the relationships between the Siberian High and Azores High. The RST was oriented to the west when the strength of the Siberian High increased and to the east when the strength of the Azores High increased. Furthermore, the synoptic features of the upper level of the RST emphasize the impacts of subtropical anticyclones at 850 hPa on the orientation of the RST, the impacts of the northern cyclone trough and the maximum wind at a pressure level of 250 hPa. The average static stability between 1000 hPa and 500 hPa demonstrated that the RST followed the northern areas of low static stability. The results from previous studies were confirmed by a detailed case study of the RST that extended to its central outermost area. The results of a detailed case study of the short RST indicated that the trough becomes shorter with increasing static stability and that the Azores and Siberian high-pressure systems influence the northern region of the trough while the maximum upper wind shifts south of the climate position.

Longitudinal relationships among posturography and gait measures in multiple sclerosis.

PubMed

Fritz, Nora E; Newsome, Scott D; Eloyan, Ani; Marasigan, Rhul Evans R; Calabresi, Peter A; Zackowski, Kathleen M

2015-05-19

Gait and balance dysfunction frequently occurs early in the multiple sclerosis (MS) disease course. Hence, we sought to determine the longitudinal relationships among quantitative measures of gait and balance in individuals with MS. Fifty-seven ambulatory individuals with MS (28 relapsing-remitting, 29 progressive) were evaluated using posturography, quantitative sensorimotor and gait measures, and overall MS disability with the Expanded Disability Status Scale at each session. Our cohort's age was 45.8 ± 10.4 years (mean ± SD), follow-up time 32.8 ± 15.4 months, median Expanded Disability Status Scale score 3.5, and 56% were women. Poorer performance on balance measures was related to slower walking velocity. Two posturography measures, the anterior-posterior sway and sway during static eyes open, feet apart conditions, were significant contributors to walk velocity over time (approximate R(2) = 0.95), such that poorer performance on the posturography measures was related to slower walking velocity. Similarly, the anterior-posterior sway and sway during static eyes closed, feet together conditions were also significant contributors to the Timed 25-Foot Walk performance over time (approximate R(2) = 0.83). This longitudinal cohort study establishes a strong relationship between clinical gait measures and posturography. The data show that increases in static posturography and reductions in dynamic posturography are associated with a decline in walk velocity and Timed 25-Foot Walk performance over time. Furthermore, longitudinal balance measures predict future walking performance. Quantitative walking and balance measures are important additions to clinical testing to explore longitudinal change and understand fall risk in this progressive disease population. © 2015 American Academy of Neurology.

Modeling the energy performance of event-driven wireless sensor network by using static sink and mobile sink.

PubMed

Chen, Jiehui; Salim, Mariam B; Matsumoto, Mitsuji

2010-01-01

Wireless Sensor Networks (WSNs) designed for mission-critical applications suffer from limited sensing capacities, particularly fast energy depletion. Regarding this, mobile sinks can be used to balance the energy consumption in WSNs, but the frequent location updates of the mobile sinks can lead to data collisions and rapid energy consumption for some specific sensors. This paper explores an optimal barrier coverage based sensor deployment for event driven WSNs where a dual-sink model was designed to evaluate the energy performance of not only static sensors, but Static Sink (SS) and Mobile Sinks (MSs) simultaneously, based on parameters such as sensor transmission range r and the velocity of the mobile sink v, etc. Moreover, a MS mobility model was developed to enable SS and MSs to effectively collaborate, while achieving spatiotemporal energy performance efficiency by using the knowledge of the cumulative density function (cdf), Poisson process and M/G/1 queue. The simulation results verified that the improved energy performance of the whole network was demonstrated clearly and our eDSA algorithm is more efficient than the static-sink model, reducing energy consumption approximately in half. Moreover, we demonstrate that our results are robust to realistic sensing models and also validate the correctness of our results through extensive simulations.

Modeling the Energy Performance of Event-Driven Wireless Sensor Network by Using Static Sink and Mobile Sink

PubMed Central

Chen, Jiehui; Salim, Mariam B.; Matsumoto, Mitsuji

2010-01-01

Wireless Sensor Networks (WSNs) designed for mission-critical applications suffer from limited sensing capacities, particularly fast energy depletion. Regarding this, mobile sinks can be used to balance the energy consumption in WSNs, but the frequent location updates of the mobile sinks can lead to data collisions and rapid energy consumption for some specific sensors. This paper explores an optimal barrier coverage based sensor deployment for event driven WSNs where a dual-sink model was designed to evaluate the energy performance of not only static sensors, but Static Sink (SS) and Mobile Sinks (MSs) simultaneously, based on parameters such as sensor transmission range r and the velocity of the mobile sink v, etc. Moreover, a MS mobility model was developed to enable SS and MSs to effectively collaborate, while achieving spatiotemporal energy performance efficiency by using the knowledge of the cumulative density function (cdf), Poisson process and M/G/1 queue. The simulation results verified that the improved energy performance of the whole network was demonstrated clearly and our eDSA algorithm is more efficient than the static-sink model, reducing energy consumption approximately in half. Moreover, we demonstrate that our results are robust to realistic sensing models and also validate the correctness of our results through extensive simulations. PMID:22163503

Bayesian Analysis for Exponential Random Graph Models Using the Adaptive Exchange Sampler.

PubMed

Jin, Ick Hoon; Yuan, Ying; Liang, Faming

2013-10-01

Exponential random graph models have been widely used in social network analysis. However, these models are extremely difficult to handle from a statistical viewpoint, because of the intractable normalizing constant and model degeneracy. In this paper, we consider a fully Bayesian analysis for exponential random graph models using the adaptive exchange sampler, which solves the intractable normalizing constant and model degeneracy issues encountered in Markov chain Monte Carlo (MCMC) simulations. The adaptive exchange sampler can be viewed as a MCMC extension of the exchange algorithm, and it generates auxiliary networks via an importance sampling procedure from an auxiliary Markov chain running in parallel. The convergence of this algorithm is established under mild conditions. The adaptive exchange sampler is illustrated using a few social networks, including the Florentine business network, molecule synthetic network, and dolphins network. The results indicate that the adaptive exchange algorithm can produce more accurate estimates than approximate exchange algorithms, while maintaining the same computational efficiency.

Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations.

PubMed

Jana, Subrata; Samal, Prasanjit

2017-06-29

Semilocal density functionals for the exchange-correlation energy of electrons are extensively used as they produce realistic and accurate results for finite and extended systems. The choice of techniques plays a crucial role in constructing such functionals of improved accuracy and efficiency. An accurate and efficient semilocal exchange energy functional in two dimensions is constructed by making use of the corresponding hole which is derived based on the density matrix expansion. The exchange hole involved is localized under the generalized coordinate transformation and satisfies all the relevant constraints. Comprehensive testing and excellent performance of the functional is demonstrated versus exact exchange results. The accuracy of results obtained by using the newly constructed functional is quite remarkable as it substantially reduces the errors present in the local and nonempirical exchange functionals proposed so far for two-dimensional quantum systems. The underlying principles involved in the functional construction are physically appealing and hold promise for developing range separated and nonlocal exchange functionals in two dimensions.

45^○ sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co₃FeN/MnN bilayers.

PubMed

Hajiri, Tetsuya; Yoshida, Takuya; Filianina, Mariia; Jaiswal, Samridh; Borie, Benjamin; Asano, H; Zabel, Hartmut; Klaui, Mathias

2017-11-20

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45$^\\circ$ period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co$_3$FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies. © 2017 IOP Publishing Ltd.

Molecular excited states from the SCAN functional

NASA Astrophysics Data System (ADS)

Tozer, David J.; Peach, Michael J. G.

2018-06-01

The performance of the strongly constrained and appropriately normed (SCAN) meta-generalised gradient approximation exchange-correlation functional is investigated for the calculation of time-dependent density-functional theory molecular excitation energies of local, charge-transfer and Rydberg character, together with the excited ? potential energy curve in H2. The SCAN results frequently resemble those obtained using a global hybrid functional, with either a standard or increased fraction of exact orbital exchange. For local excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginary triplet excitation energies for a number of cases. The Tamm-Dancoff approximation offers a simple approach to improve the situation, but the excitation energies are still significantly underestimated. Understanding the origin of these (near)-triplet instabilities may provide useful insight into future functional development.

Magnetic properties of vanadium doped CdTe: Ab initio calculations

NASA Astrophysics Data System (ADS)

Goumrhar, F.; Bahmad, L.; Mounkachi, O.; Benyoussef, A.

2017-04-01

In this paper, we are applying the ab initio calculations to study the magnetic properties of vanadium doped CdTe. This study is based on the Korringa-Kohn-Rostoker method (KKR) combined with the coherent potential approximation (CPA), within the local density approximation (LDA). This method is called KKR-CPA-LDA. We have calculated and plotted the density of states (DOS) in the energy diagram for different concentrations of dopants. We have also investigated the magnetic and half-metallic properties of this compound and shown the mechanism of exchange interaction. Moreover, we have estimated the Curie temperature Tc for different concentrations. Finally, we have shown how the crystal field and the exchange splittings vary as a function of the concentrations.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Enhancement and sign change of magnetic correlations in a driven quantum many-body system

NASA Astrophysics Data System (ADS)

Görg, Frederik; Messer, Michael; Sandholzer, Kilian; Jotzu, Gregor; Desbuquois, Rémi; Esslinger, Tilman

2018-01-01

Periodic driving can be used to control the properties of a many-body state coherently and to realize phases that are not accessible in static systems. For example, exposing materials to intense laser pulses makes it possible to induce metal-insulator transitions, to control magnetic order and to generate transient superconducting behaviour well above the static transition temperature. However, pinning down the mechanisms underlying these phenomena is often difficult because the response of a material to irradiation is governed by complex, many-body dynamics. For static systems, extensive calculations have been performed to explain phenomena such as high-temperature superconductivity. Theoretical analyses of driven many-body Hamiltonians are more challenging, but approaches have now been developed, motivated by recent observations. Here we report an experimental quantum simulation in a periodically modulated hexagonal lattice and show that antiferromagnetic correlations in a fermionic many-body system can be reduced, enhanced or even switched to ferromagnetic correlations (sign reversal). We demonstrate that the description of the many-body system using an effective Floquet-Hamiltonian with a renormalized tunnelling energy remains valid in the high-frequency regime by comparing the results to measurements in an equivalent static lattice. For near-resonant driving, the enhancement and sign reversal of correlations is explained by a microscopic model of the system in which the particle tunnelling and magnetic exchange energies can be controlled independently. In combination with the observed sufficiently long lifetimes of the correlations in this system, periodic driving thus provides an alternative way of investigating unconventional pairing in strongly correlated systems experimentally.

Enhancement and sign change of magnetic correlations in a driven quantum many-body system.

PubMed

Görg, Frederik; Messer, Michael; Sandholzer, Kilian; Jotzu, Gregor; Desbuquois, Rémi; Esslinger, Tilman

2018-01-24

Periodic driving can be used to control the properties of a many-body state coherently and to realize phases that are not accessible in static systems. For example, exposing materials to intense laser pulses makes it possible to induce metal-insulator transitions, to control magnetic order and to generate transient superconducting behaviour well above the static transition temperature. However, pinning down the mechanisms underlying these phenomena is often difficult because the response of a material to irradiation is governed by complex, many-body dynamics. For static systems, extensive calculations have been performed to explain phenomena such as high-temperature superconductivity. Theoretical analyses of driven many-body Hamiltonians are more challenging, but approaches have now been developed, motivated by recent observations. Here we report an experimental quantum simulation in a periodically modulated hexagonal lattice and show that antiferromagnetic correlations in a fermionic many-body system can be reduced, enhanced or even switched to ferromagnetic correlations (sign reversal). We demonstrate that the description of the many-body system using an effective Floquet-Hamiltonian with a renormalized tunnelling energy remains valid in the high-frequency regime by comparing the results to measurements in an equivalent static lattice. For near-resonant driving, the enhancement and sign reversal of correlations is explained by a microscopic model of the system in which the particle tunnelling and magnetic exchange energies can be controlled independently. In combination with the observed sufficiently long lifetimes of the correlations in this system, periodic driving thus provides an alternative way of investigating unconventional pairing in strongly correlated systems experimentally.

Two-stage revision of septic knee prosthesis with articulating knee spacers yields better infection eradication rate than one-stage or two-stage revision with static spacers.

PubMed

Romanò, C L; Gala, L; Logoluso, N; Romanò, D; Drago, L

2012-12-01

The best method for treating chronic periprosthetic knee infection remains controversial. Randomized, comparative studies on treatment modalities are lacking. This systematic review of the literature compares the infection eradication rate after two-stage versus one-stage revision and static versus articulating spacers in two-stage procedures. We reviewed full-text papers and those with an abstract in English published from 1966 through 2011 that reported the success rate of infection eradication after one-stage or two-stage revision with two different types of spacers. In all, 6 original articles reporting the results after one-stage knee exchange arthoplasty (n = 204) and 38 papers reporting on two-stage revision (n = 1,421) were reviewed. The average success rate in the eradication of infection was 89.8% after a two-stage revision and 81.9% after a one-stage procedure at a mean follow-up of 44.7 and 40.7 months, respectively. The average infection eradication rate after a two-stage procedure was slightly, although significantly, higher when an articulating spacer rather than a static spacer was used (91.2 versus 87%). The methodological limitations of this study and the heterogeneous material in the studies reviewed notwithstanding, this systematic review shows that, on average, a two-stage procedure is associated with a higher rate of eradication of infection than one-stage revision for septic knee prosthesis and that articulating spacers are associated with a lower recurrence of infection than static spacers at a comparable mean duration of follow-up. IV.

Ligand and receptor dynamics contribute to the mechanism of graded PPARγ agonism

PubMed Central

Hughes, Travis S.; Chalmers, Michael J.; Novick, Scott; Kuruvilla, Dana S.; Chang, Mi Ra; Kamenecka, Theodore M.; Rance, Mark; Johnson, Bruce A.; Burris, Thomas P.; Griffin, Patrick R.; Kojetin, Douglas J.

2011-01-01

SUMMARY Ligand binding to proteins is not a static process, but rather involves a number of complex dynamic transitions. A flexible ligand can change conformation upon binding its target. The conformation and dynamics of a protein can change to facilitate ligand binding. The conformation of the ligand, however, is generally presumed to have one primary binding mode, shifting the protein conformational ensemble from one state to another. We report solution NMR studies that reveal peroxisome proliferator-activated receptor γ (PPARγ) modulators can sample multiple binding modes manifesting in multiple receptor conformations in slow conformational exchange. Our NMR, hydrogen/deuterium exchange and docking studies reveal that ligand-induced receptor stabilization and binding mode occupancy correlate with the graded agonist response of the ligand. Our results suggest that ligand and receptor dynamics affect the graded transcriptional output of PPARγ modulators. PMID:22244763

A Separable Insertion Method to Calculate Atomic and Molecular Resonances on a FE-DVR Grid using Exterior Complex Scaling

NASA Astrophysics Data System (ADS)

Abeln, Brant Anthony

The study of metastable electronic resonances, anion or neutral states of finite lifetime, in molecules is an important area of research where currently no theoretical technique is generally applicable. The role of theory is to calculate both the position and width, which is proportional to the inverse of the lifetime, of these resonances and how they vary with respect to nuclear geometry in order to generate potential energy surfaces. These surfaces are the basis of time-dependent models of the molecular dynamics where the system moves towards vibrational excitation or fragmentation. Three fundamental electronic processes that can be modeled this way are dissociative electronic attachment, vibrational excitation through electronic impact and autoionization. Currently, experimental investigation into these processes is being preformed on polyatomic molecules while theoreticians continue their fifty-year-old search for robust methods to calculate them. The separable insertion method, investigated in this thesis, seeks to tackle the problem of calculating metastable resonances by using existing quantum chemistry tools along with a grid-based method employing exterior complex scaling (ECS). Modern quantum chemistry methods are extremely efficient at calculating ground and (bound) excited electronic states of atoms and molecules by utilizing Gaussian basis functions. These functions provide both a numerically fast and analytic solution to the necessary two-electron, six-dimensional integrals required in structure calculations. However, these computer programs, based on analytic Gaussian basis sets, cannot construct solutions that are not square-integrable, such as resonance wavefunctions. ECS, on the other hand, can formally calculate resonance solutions by rotating the asymptotic electronic coordinates into the complex plane. The complex Siegert energies for resonances, Eres = ER - iGamma/2 where ER is the real-valued position of the resonance and Gamma is the width of the resonance, can be found directly as an isolated pole in the complex energy plane. Unlike the straight complex scaling, ECS on the electronic coordinates overcomes the non-analytic behavior of the nuclear attraction potential, as a function of complex [special characters omitted] where the sum is over each nucleus in a molecular system. Discouragingly, the Gaussian basis functions, which are computationally well-suited for bound electronic structure, fail at forming an effective basis set for ECS due to the derivative discontinuity generated by the complex coordinate rotation and the piecewise defined contour. This thesis seeks to explore methods for implementing ECS indirectly without losing the numerical simplicity and power of Gaussian basis sets. The separable insertion method takes advantage of existing software by constructing a N2-term separable potential of the target system using Gaussian functions to be inserted into a finite-element discrete variable representation (FE-DVR) grid that implements ECS. This work reports an exhaustive investigation into this approach for calculating resonances. This thesis shows that this technique is successful at describing an anion shape resonance of a closed-shell atom or molecule in the static-exchange approximation. This method is applied to the 2P Be-, 2pig N2- and 2pi u CO2- shape resonances to calculate their complex Seigert energies. Additionally, many details on the exact construction of the separable potential and of the expansion basis are explored. The future work considers methods for faster convergence of the resonance energy, moving beyond the static-exchange approximation and applying this technique to polyatomic systems of interest.

Radiative loss and charge exchange in low energy Na - Ca+ collisions

NASA Astrophysics Data System (ADS)

McLaughlin, B. M.; McAlpine, K.; McCann, J. F.; Pattillo, R.; Stancil, P. C.; Forrey, R. C.; Babb, J. F.

2016-05-01

Experiments on radiative loss and capture are currently being performed at the University of Connecticut. In response to this experimental effort we have performed detailed calculations for a variety of loss and capture processes. Several low lying states of the NaCa+ cation are used with the accurate potentials energy curves, transition dipole moments and non-adiabatic coupling matrix elements between the states, obtained at the MRCI+Q level of approximation with the MOLPRO suite of quantum chemistry codes. Cross sections and rate coefficients are calculated for radiative charge transfer (RCX), radiative association (RA) and charge exchange in a fully quantum molecular close-coupling (MOCC) approximation at the higher energies. We use a variety of approaches, the optical potential method, semi-classical and MOCC methods to compare and contrast approximations. In addition a kinetic theory recently applied to SiO is utilized which illustrates the dramatic impact resonances have on the radiative association rates. Supported by NASA and HLRS at Stuttgart University.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian

2018-05-01

We present efficient methods to calculate beyond random phase approximation (RPA) correlation energies for molecular systems with up to 500 atoms. To reduce the computational cost, we employ the resolution-of-the-identity and a double-Laplace transform of the non-interacting polarization propagator in conjunction with an atomic orbital formalism. Further improvements are achieved using integral screening and the introduction of Cholesky decomposed densities. Our methods are applicable to the dielectric matrix formalism of RPA including second-order screened exchange (RPA-SOSEX), the RPA electron-hole time-dependent Hartree-Fock (RPA-eh-TDHF) approximation, and RPA renormalized perturbation theory using an approximate exchange kernel (RPA-AXK). We give an application of our methodology by presenting RPA-SOSEX benchmark results for the L7 test set of large, dispersion dominated molecules, yielding a mean absolute error below 1 kcal/mol. The present work enables calculating beyond RPA correlation energies for significantly larger molecules than possible to date, thereby extending the applicability of these methods to a wider range of chemical systems.

Plasmon dispersion in strongly correlated superlattices

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

Lu, D.; Golden, K.I.; Kalman, G.

The dielectric response function of a strongly correlated superlattice is calculated in the quasilocalized charge (QLC) approximation. The resulting QLC static local-field correction, which contains both intralayer and interlayer pair-correlational effects, is identical to the correlational part of the third-frequency-moment sum-rule coefficient. This approximation treats the interlayer and intralayer couplings on an equal footing. The resulting dispersion relation is first analyzed to determine the effect of intralayer coupling on the out-of-phase acoustic-mode dispersion; in this approximation the interlayer coupling is suppressed and the mutual interaction of the layers is taken into account only through the average random-phase approximation (RPA) field.more » In the resulting mode dispersion, the onset of a finite-{ital k} ({ital k} being the in-plane wave number) reentrant low-frequency excitation developing (with decreasing {ital d}/{ital a}) into a dynamical instability is indicated ({ital a} being the in-plane Wigner-Seitz radius and {ital d} the distance between adjacent lattice planes). This dynamical instability parallels a static structural instability reported earlier both for a bilayer electron system and a superlattice and presumably indicates a structural change in the electron liquid. If one takes account of interlayer correlations beyond the RPA, the acoustic excitation spectrum is dramatically modified by the appearance of an energy gap which also has a stabilizing effect on the instability. We extend a previous energy gap study at {ital k}=0 [G. Kalman, Y. Ren, and K. I. Golden, Phys Rev. B {bold 50}, 2031 (1994)] to a calculation of the dispersion of the gapped acoustic excitation spectrum in the long-wavelength domain. {copyright} {ital 1996 The American Physical Society.}« less

Characterization of cellulose production by a Gluconacetobacter xylinus strain from Kombucha.

PubMed

Nguyen, Vu Tuan; Flanagan, Bernadine; Gidley, Michael J; Dykes, Gary A

2008-11-01

The aims of this work were to characterize and improve cellulose production by a Gluconoacetobacter xylinus strain isolated from Kombucha and determine the purity and some structural features of the cellulose from this strain. Cellulose yield in tea medium with both black tea and green tea and in Hestrin and Schramm (HS) medium under both static and agitated cultures was compared. In the tea medium, the highest cellulose yield was obtained with green tea (approximately 0.20 g/L) rather than black tea (approximately 0.14 g/L). Yield in HS was higher (approximately 0.28 g/L) but did not differ between static and agitated incubation. (1)H-NMR and (13)C-NMR spectroscopy indicated that the cellulose is pure (free of acetan) and has high crystallinity, respectively. Cellulose yield was improved by changing the type and level of carbon and nitrogen source in the HS medium. A high yield of approximately 2.64 g/L was obtained with mannitol at 20 g/L and corn steep liquor at 40 g/L in combination. In the tea medium, tea at a level of 3 g/L gave the highest cellulose yield and the addition of 3 g/L of tea to the HS medium increased cellulose yield to 3.34 g/L. In conclusion, the G. xylinus strain from Kombucha had different cellulose-producing characteristics than previous strains isolated from fruit. Cellulose was produced in a pure form and showed high potential applicability. Our studies extensively characterized cellulose production from a G. xylinus strain from Kombucha for the first time, indicating both similarities and differences to strains from different sources.

Hypersonic engine seal development at NASA Lewis Research Center

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.

1994-01-01

NASA Lewis Research Center is developing advanced seal concepts and sealing technology for advanced combined cycle ramjet/scramjet engines being designed for the National Aerospace Plane (NASP). Technologies are being developed for both the dynamic seals that seal the sliding interfaces between articulating engine panels and sidewalls, and for the static seals that seal the heat exchanger to back-up structure interfaces. This viewgraph presentation provides an overview of the candidate engine seal concepts, seal material assessments, and unique test facilities used to assess the leakage and thermal performance of the seal concepts.

Experimental observation of a hydrodynamic mode in a flow duct with a porous material.

PubMed

Aurégan, Yves; Singh, Deepesh Kumar

2014-08-01

This paper experimentally investigates the acoustic behavior of a homogeneous porous material with a rigid frame (metallic foam) under grazing flow. The transmission coefficient shows an unusual oscillation over a particular range of frequencies which reports the presence of an unstable hydrodynamic wave that can exchange energy with the acoustic waves. This coupling of acoustic and hydrodynamic waves becomes larger when the Mach number increases. A rise of the static pressure drop in the lined region is induced by an acoustic excitation when the hydrodynamic wave is present.

Hypersonic engine seal development at NASA Lewis Research Center

NASA Astrophysics Data System (ADS)

Steinetz, Bruce M.

1994-07-01

NASA Lewis Research Center is developing advanced seal concepts and sealing technology for advanced combined cycle ramjet/scramjet engines being designed for the National Aerospace Plane (NASP). Technologies are being developed for both the dynamic seals that seal the sliding interfaces between articulating engine panels and sidewalls, and for the static seals that seal the heat exchanger to back-up structure interfaces. This viewgraph presentation provides an overview of the candidate engine seal concepts, seal material assessments, and unique test facilities used to assess the leakage and thermal performance of the seal concepts.

Oxidation of cyclohexane catalyzed by metal-ion-exchanged zeolites.

PubMed

Sökmen, Ilkay; Sevin, Fatma

2003-08-01

The ion-exchange rates and capacities of the zeolite NaY for the Cu(II), Co(II), and Pb(II) metal ions were investigated. Ion-exchange equilibria were achieved in approximately 72 h for all the metal ions. The maximum ion exchange of metal ions into the zeolite was found to be 120 mg Pb(II), 110 mg Cu(II), and 100 mg Co(II) per gram of zeolite NaY. It is observed that the exchange capacity of a zeolite varies with the exchanged metal ion and the amount of metal ions exchanged into zeolite decreases in the sequence Pb(II) > Cu(II) > Co(II). Application of the metal-ion-exchanged zeolites in oxidation of cyclohexane in liquid phase with visible light was examined and it is observed that the order of reactivity of the zeolites for the conversion of cyclohexane to cyclohexanone and cyclohexanol is CuY > CoY > PbY. It is found that conversion increases by increase of the empty active sites of a zeolite and the formation of cyclohexanol is favored initially, but the cyclohexanol is subsequently converted to cyclohexanone.

Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

NASA Astrophysics Data System (ADS)

Elmaslmane, A. R.; Wetherell, J.; Hodgson, M. J. P.; McKenna, K. P.; Godby, R. W.

2018-04-01

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrödinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.