Quantum space and quantum completeness

NASA Astrophysics Data System (ADS)

Jurić, Tajron

2018-05-01

Motivated by the question whether quantum gravity can "smear out" the classical singularity we analyze a certain quantum space and its quantum-mechanical completeness. Classical singularity is understood as a geodesic incompleteness, while quantum completeness requires a unique unitary time evolution for test fields propagating on an underlying background. Here the crucial point is that quantum completeness renders the Hamiltonian (or spatial part of the wave operator) to be essentially self-adjoint in order to generate a unique time evolution. We examine a model of quantum space which consists of a noncommutative BTZ black hole probed by a test scalar field. We show that the quantum gravity (noncommutative) effect is to enlarge the domain of BTZ parameters for which the relevant wave operator is essentially self-adjoint. This means that the corresponding quantum space is quantum complete for a larger range of BTZ parameters rendering the conclusion that in the quantum space one observes the effect of "smearing out" the singularity.

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method [Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI Method

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

Hollas, Daniel; Sistik, Lukas; Hohenstein, Edward G.

Here, we show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the widely used complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three archetypal molecules in photodynamics: ethylene, methaniminium cation, and malonaldehyde. We compared the time evolution of electronic populations and reaction mechanisms as revealed by the FOMO-CASCI and CASSCF approaches. Generally, the two approaches provide similar results. Some dynamical differences are observed, but these can be traced back to energetically minor differences in the potential energy surfaces. We suggest thatmore » the FOMO-CASCI method represents, due to its efficiency and stability, a promising approach for direct ab initio dynamics in the excited state.« less

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

NASA Astrophysics Data System (ADS)

Fales, B. Scott; Shu, Yinan; Levine, Benjamin G.; Hohenstein, Edward G.

2017-09-01

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

PubMed

Fales, B Scott; Shu, Yinan; Levine, Benjamin G; Hohenstein, Edward G

2017-09-07

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

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

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

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

Ab initio study of Fe(+)-benzyne

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

1993-01-01

The interaction of Fe(+) with benzyne is studied using the self-consistent-field (SCF), complete active space SCF, and modified-coupled-pair functional levels of theory. The most stable structure is planar, where the Fe(+) has inserted into the in-plane pi bond, although the C-C bond distance suggests that some in-plane pi bonding remains. This system is compared with Sc(+) bonding to benzyne and other ligands.

Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices.

PubMed

Greenman, Loren; Mazziotti, David A

2009-05-14

Using the active-space two-electron reduced density matrix (2-RDM) method, which scales polynomially with the size of the active space [G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 129, 134108 (2008)], we were able to use active spaces as large as 24 electrons in 24 orbitals in computing the ground-state energies and properties of highly multireferenced arynes. Because the conventional complete-active-space self-consistent-field (CASSCF) method scales exponentially with the size of the active space, its application to arynes was mainly limited to active spaces of 12 electrons in 12 orbitals. For these smaller active spaces the active-space 2-RDM method accurately reproduces the results of CASSCF. However, we show that the larger active spaces are necessary for describing changes in energies and properties with aryne chain length such as the emergence of polyradical character. Furthermore, the addition of further electron correlation by multireference perturbation theory is demonstrated to be inadequate for removing the limitations of the smaller active spaces.

A state interaction spin-orbit coupling density matrix renormalization group method

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

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

PubMed

Vogiatzis, Konstantinos D; Li Manni, Giovanni; Stoneburner, Samuel J; Ma, Dongxia; Gagliardi, Laura

2015-07-14

The applicability and accuracy of the generalized active space self-consistent field, (GASSCF), and (SplitGAS) methods are presented. The GASSCF method enables the exploration of larger active spaces than with the conventional complete active space SCF, (CASSCF), by fragmentation of a large space into subspaces and by controlling the interspace excitations. In the SplitGAS method, the GAS configuration interaction, CI, expansion is further partitioned in two parts: the principal, which includes the most important configuration state functions, and an extended, containing less relevant but not negligible ones. An effective Hamiltonian is then generated, with the extended part acting as a perturbation to the principal space. Excitation energies of ozone, furan, pyrrole, nickel dioxide, and copper tetrachloride dianion are reported. Various partitioning schemes of the GASSCF and SplitGAS CI expansions are considered and compared with the complete active space followed by second-order perturbation theory, (CASPT2), and multireference CI method, (MRCI), or available experimental data. General guidelines for the optimum applicability of these methods are discussed together with their current limitations.

Seniority Number in Valence Bond Theory.

PubMed

Chen, Zhenhua; Zhou, Chen; Wu, Wei

2015-09-08

In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules. It is found that the seniority-based VB expansion converges more rapidly toward the full configuration interaction (FCI) or complete active space self-consistent field (CASSCF) limit and produces more accurate PECs with smaller nonparallelity errors than its molecular orbital (MO) theory-based analogue. Test results reveal that the nonorthogonal orbital-based VB theory provides a reverse but more efficient way to truncate the complete active Hilbert space by seniority numbers.

Theoretical characterization of the potential energy surface for NH + NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1993-01-01

The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

NASA Astrophysics Data System (ADS)

Sand, Andrew M.; Truhlar, Donald G.; Gagliardi, Laura

2017-01-01

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

PubMed

Sand, Andrew M; Truhlar, Donald G; Gagliardi, Laura

2017-01-21

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H 2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers.

PubMed

Valentine, Andrew J S; Talapin, Dmitri V; Mazziotti, David A

2017-04-27

Recent work found that soldering CdTe quantum dots together with a molecular CdTe polymer yielded field-effect transistors with much greater electron mobility than quantum dots alone. We present a computational study of the CdTe polymer using the active-space variational two-electron reduced density matrix (2-RDM) method. While analogous complete active-space self-consistent field (CASSCF) methods scale exponentially with the number of active orbitals, the active-space variational 2-RDM method exhibits polynomial scaling. A CASSCF calculation using the (48o,64e) active space studied in this paper requires 10 24 determinants and is therefore intractable, while the variational 2-RDM method in the same active space requires only 2.1 × 10 7 variables. Natural orbitals, natural-orbital occupations, charge gaps, and Mulliken charges are reported as a function of polymer length. The polymer, we find, is strongly correlated, despite possessing a simple sp 3 -hybridized bonding scheme. Calculations reveal the formation of a nearly saturated valence band as the polymer grows and a charge gap that decreases sharply with polymer length.

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura

2017-10-01

Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

PubMed

Maradzike, Elvis; Gidofalvi, Gergely; Turney, Justin M; Schaefer, Henry F; DePrince, A Eugene

2017-09-12

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix (2-RDM)-driven complete active space self-consistent field (CASSCF) method. The active-space 2-RDM is determined using a semidefinite programing (SDP) algorithm built upon an augmented Lagrangian formalism. Expressions for analytic gradients are simplified by the fact that the Lagrangian is stationary with respect to variations in both the primal and the dual solutions to the SDP problem. Orbital response contributions to the gradient are identical to those that arise in conventional CASSCF methods in which the electronic structure of the active space is described by a full configuration interaction (CI) wave function. We explore the relative performance of variational 2-RDM (v2RDM)- and CI-driven CASSCF for the equilibrium geometries of 20 small molecules. When enforcing two-particle N-representability conditions, full-valence v2RDM-CASSCF-optimized bond lengths display a mean unsigned error of 0.0060 Å and a maximum unsigned error of 0.0265 Å, relative to those obtained from full-valence CI-CASSCF. When enforcing partial three-particle N-representability conditions, the mean and maximum unsigned errors are reduced to only 0.0006 and 0.0054 Å, respectively. For these same molecules, full-valence v2RDM-CASSCF bond lengths computed in the cc-pVQZ basis set deviate from experimentally determined ones on average by 0.017 and 0.011 Å when enforcing two- and three-particle conditions, respectively, whereas CI-CASSCF displays an average deviation of 0.010 Å. The v2RDM-CASSCF approach with two-particle conditions is also applied to the equilibrium geometry of pentacene; optimized bond lengths deviate from those derived from experiment, on average, by 0.015 Å when using a cc-pVDZ basis set and a (22e,22o) active space.

A New Potential Energy Surface for N+O2: Is There an NOO Minimum?

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1995-01-01

We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.

The study of molecular spectroscopy by ab initio methods

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

Fourier transform-based scattering-rate method for self-consistent simulations of carrier transport in semiconductor heterostructures

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

Schrottke, L., E-mail: lutz@pdi-berlin.de; Lü, X.; Grahn, H. T.

We present a self-consistent model for carrier transport in periodic semiconductor heterostructures completely formulated in the Fourier domain. In addition to the Hamiltonian for the layer system, all expressions for the scattering rates, the applied electric field, and the carrier distribution are treated in reciprocal space. In particular, for slowly converging cases of the self-consistent solution of the Schrödinger and Poisson equations, numerous transformations between real and reciprocal space during the iterations can be avoided by using the presented method, which results in a significant reduction of computation time. Therefore, it is a promising tool for the simulation and efficientmore » design of complex heterostructures such as terahertz quantum-cascade lasers.« less

Short-time dynamics of 2-thiouracil in the light absorbing S{sub 2}(ππ{sup ∗}) state

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

Jiang, Jie; Zhang, Teng-shuo; Xue, Jia-dan

2015-11-07

Ultrahigh quantum yields of intersystem crossing to the lowest triplet state T{sub 1} are observed for 2-thiouracils (2TU), which is in contrast to the natural uracils that predominantly exhibit ultrafast internal conversion to the ground state upon excitation to the singlet excited state. The intersystem crossing mechanism of 2TU has recently been investigated using second-order perturbation methods with a high-level complete-active space self-consistent field. Three competitive nonadiabatic pathways to the lowest triplet state T{sub 1} from the initially populated singlet excited state S{sub 2} were proposed. We investigate the initial decay dynamics of 2TU from the light absorbing excited statesmore » using resonance Raman spectroscopy, time-dependent wave-packet theory in the simple model, and complete-active space self-consistent field (CASSCF) and time dependent-Becke’s three-parameter exchange and correlation functional with the Lee-Yang-Parr correlation functional (TD-B3LYP) calculations. The obtained short-time structural dynamics in easy-to-visualize internal coordinates were compared with the CASSCF(16,11) predicted key nonadiabatic decay routes. Our results indicate that the predominant decay pathway initiated at the Franck-Condon region is toward the S{sub 2}/S{sub 1} conical intersection point and S{sub 2}T{sub 3} intersystem crossing point, but not toward the S{sub 2}T{sub 2} intersystem crossing point.« less

Excitation spectra of retinal by multiconfiguration pair-density functional theory.

PubMed

Dong, Sijia S; Gagliardi, Laura; Truhlar, Donald G

2018-03-07

Retinal is the chromophore in proteins responsible for vision. The absorption maximum of retinal is sensitive to mutations of the protein. However, it is not easy to predict the absorption spectrum of retinal accurately, and questions remain even after intensive investigation. Retinal poses a challenge for Kohn-Sham density functional theory (KS-DFT) because of the charge transfer character in its excitations, and it poses a challenge for wave function theory because the large size of the molecule makes multiconfigurational perturbation theory methods expensive. In this study, we demonstrate that multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to predict the vertical excitation energies of 11-Z retinal, and it reproduces the experimentally determined absorption band widths and peak positions better than complete active space second-order perturbation theory (CASPT2). The consistency between complete active space self-consistent field (CASSCF) and KS-DFT dipole moments is demonstrated to be a useful criterion in selecting the active space. We also found that the nature of the terminal groups and the conformations of retinal play a significant role in the absorption spectrum. By considering a thermal distribution of conformations, we predict an absorption spectrum of retinal that is consistent with the experimental gas-phase spectrum. The location of the absorption peak and the spectral broadening based on MC-PDFT calculations agree better with experiments than those of CASPT2.

Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

PubMed

Xu, Enhua; Zhao, Dongbo; Li, Shuhua

2015-10-13

A multireference second order perturbation theory based on a complete active space configuration interaction (CASCI) function or density matrix renormalized group (DMRG) function has been proposed. This method may be considered as an approximation to the CAS/A approach with the same reference, in which the dynamical correlation is simplified with blocked correlated second order perturbation theory based on the generalized valence bond (GVB) reference (GVB-BCPT2). This method, denoted as CASCI-BCPT2/GVB or DMRG-BCPT2/GVB, is size consistent and has a similar computational cost as the conventional second order perturbation theory (MP2). We have applied it to investigate a number of problems of chemical interest. These problems include bond-breaking potential energy surfaces in four molecules, the spectroscopic constants of six diatomic molecules, the reaction barrier for the automerization of cyclobutadiene, and the energy difference between the monocyclic and bicyclic forms of 2,6-pyridyne. Our test applications demonstrate that CASCI-BCPT2/GVB can provide comparable results with CASPT2 (second order perturbation theory based on the complete active space self-consistent-field wave function) for systems under study. Furthermore, the DMRG-BCPT2/GVB method is applicable to treat strongly correlated systems with large active spaces, which are beyond the capability of CASPT2.

A quantitative quantum chemical model of the Dewar-Knott color rule for cationic diarylmethanes

NASA Astrophysics Data System (ADS)

Olsen, Seth

2012-04-01

We document the quantitative manifestation of the Dewar-Knott color rule in a four-electron, three-orbital state-averaged complete active space self-consistent field (SA-CASSCF) model of a series of bridge-substituted cationic diarylmethanes. We show that the lowest excitation energies calculated using multireference perturbation theory based on the model are linearly correlated with the development of hole density in an orbital localized on the bridge, and the depletion of pair density in the same orbital. We quantitatively express the correlation in the form of a generalized Hammett equation.

Terminator field-aligned current system: A new finding from model-assimilated data set (MADS)

NASA Astrophysics Data System (ADS)

Zhu, L.; Schunk, R. W.; Scherliess, L.; Sojka, J. J.; Gardner, L. C.; Eccles, J. V.; Rice, D.

2013-12-01

Physics-based data assimilation models have been recognized by the space science community as the most accurate approach to specify and forecast the space weather of the solar-terrestrial environment. The model-assimilated data sets (MADS) produced by these models constitute an internally consistent time series of global three-dimensional fields whose accuracy can be estimated. Because of its internal consistency of physics and completeness of descriptions on the status of global systems, the MADS has also been a powerful tool to identify the systematic errors in measurements, reveal the missing physics in physical models, and discover the important dynamical physical processes that are inadequately observed or missed by measurements due to observational limitations. In the past years, we developed a data assimilation model for the high-latitude ionospheric plasma dynamics and electrodynamics. With a set of physical models, an ensemble Kalman filter, and the ingestion of data from multiple observations, the data assimilation model can produce a self-consistent time-series of the complete descriptions of the global high-latitude ionosphere, which includes the convection electric field, horizontal and field-aligned currents, conductivity, as well as 3-D plasma densities and temperatures, In this presentation, we will show a new field-aligned current system discovered from the analysis of the MADS produced by our data assimilation model. This new current system appears and develops near the ionospheric terminator. The dynamical features of this current system will be described and its connection to the active role of the ionosphere in the M-I coupling will be discussed.

Symplectic multiparticle tracking model for self-consistent space-charge simulation

DOE PAGES

Qiang, Ji

2017-01-23

Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multiparticle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

Symplectic multiparticle tracking model for self-consistent space-charge simulation

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

Qiang, Ji

Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multiparticle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

Magnetic field extrapolation with MHD relaxation using AWSoM

NASA Astrophysics Data System (ADS)

Shi, T.; Manchester, W.; Landi, E.

2017-12-01

Coronal mass ejections are known to be the major source of disturbances in the solar wind capable of affecting geomagnetic environments. In order for accurate predictions of such space weather events, a data-driven simulation is needed. The first step towards such a simulation is to extrapolate the magnetic field from the observed field that is only at the solar surface. Here we present results of a new code of magnetic field extrapolation with direct magnetohydrodynamics (MHD) relaxation using the Alfvén Wave Solar Model (AWSoM) in the Space Weather Modeling Framework. The obtained field is self-consistent with our model and can be used later in time-dependent simulations without modifications of the equations. We use the Low and Lou analytical solution to test our results and they reach a good agreement. We also extrapolate the magnetic field from the observed data. We then specify the active region corona field with this extrapolation result in the AWSoM model and self-consistently calculate the temperature of the active region loops with Alfvén wave dissipation. Multi-wavelength images are also synthesized.

A tractable and accurate electronic structure method for static correlations: The perfect hextuples model

NASA Astrophysics Data System (ADS)

Parkhill, John A.; Head-Gordon, Martin

2010-07-01

We present the next stage in a hierarchy of local approximations to complete active space self-consistent field (CASSCF) model in an active space of one active orbital per active electron based on the valence orbital-optimized coupled-cluster (VOO-CC) formalism. Following the perfect pairing (PP) model, which is exact for a single electron pair and extensive, and the perfect quadruples (PQ) model, which is exact for two pairs, we introduce the perfect hextuples (PH) model, which is exact for three pairs. PH is an approximation to the VOO-CC method truncated at hextuples containing all correlations between three electron pairs. While VOO-CCDTQ56 requires computational effort scaling with the 14th power of molecular size, PH requires only sixth power effort. Our implementation also introduces some techniques which reduce the scaling to fifth order and has been applied to active spaces roughly twice the size of the CASSCF limit without any symmetry. Because PH explicitly correlates up to six electrons at a time, it can faithfully model the static correlations of molecules with up to triple bonds in a size-consistent fashion and for organic reactions usually reproduces CASSCF with chemical accuracy. The convergence of the PP, PQ, and PH hierarchy is demonstrated on a variety of examples including symmetry breaking in benzene, the Cope rearrangement, the Bergman reaction, and the dissociation of fluorine.

On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO

NASA Astrophysics Data System (ADS)

Illas, F.; Zurita, S.; Márquez, A. M.; Rubio, J.

1997-04-01

The chemisorption of CO on the atop site of Pt(111) has been simulated by a Pt4 cluster model. Ab initio self consistent field (SCF) and complete active space self consistent field (CASSCF) cluster model wave functions have been obtained for the electronic ground state. Likewise, ab initio SCF wavefunctions have been obtained for two other electronic states. The optimum geometry and vibrational frequencies of chemisorbed CO are reported for the three states. The interaction energy and vibrational shift of chemisorbed CO, with respect to free gas phase CO, have been analyzed for the three electronic states. This analysis is carried out by means of the constrained space orbital variation (CSOV) method. In all cases the bond is found to be dominated by σ donation and π back-donation, known as Blyholder's mechanism. This mechanism is further supported by SCF calculations on a larger, Pt13, cluster model. For both clusters, the CSOV analysis of the vibrational frequency definitely shows that, contrary to previous recent studies, a major contribution to the experimentally observed vibrational shift comes from the π back-donation mechanism. However, we found that, contrary to common belief, σ donation also acts to lower the CO frequency and not to increase it. Physical reasons for such unexpected behaviour are given.

Self-consistent chaos in a mean-field Hamiltonian model of fluids and plasmas

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, D.; Firpo, Marie-Christine

2002-11-01

We present a mean-field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas. In plasmas, the model describes the self-consistent evolution of electron holes and clumps in phase space. In fluids, the model describes the dynamics of vortices with negative and positive circulation in shear flows. The mean-field nature of the system makes it a tractable model to study the dynamics of large degrees-of-freedom, coupled Hamiltonian systems. Here we focus in the role of self-consistent chaos in the formation and destruction of phase space coherent structures. Numerical simulations in the finite N and in the Narrow kinetic limit (where N is the number of particles) show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles, and show that the N = 2 limit has a family of rotating integrable solutions described by a one degree-of-freedom nontwist Hamiltonian. The coherence of the dipole is explained in terms of a parametric resonance between the rotation frequency of the macroparticles and the oscillation frequency of the self-consistent mean field. For a class of initial conditions, the mean field exhibits a self-consistent, elliptic-hyperbolic bifurcation that leads to the destruction of the dipole and violent mixing of the phase space.

Theoretical analysis of the transition-state spectrum of the cyclooctatetraene unimolecular reaction: Three degree-of-freedom model calculations

NASA Astrophysics Data System (ADS)

Yoshida, Takahiko; Tokizaki, Chihiro; Takayanagi, Toshiyuki

2015-08-01

A three degree-of-freedom potential energy surface of the cyclooctatetraene (COT) unimolecular reaction that can describe both ring-inversion (D2d ↔ D2d) and double bond-alternation (D4h ↔ D4h) processes was constructed using complete active space self-consistent field calculations. The potential energy surface was used to simulate the experimentally measured transition-state spectrum by calculating the photodetachment spectrum of the COT anion with time-dependent wave packet formalism. The calculated spectrum reproduces the experimental result well. We also analyzed wavefunction properties at spectral peak positions to understand the COT unimolecular reaction dynamics.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

PubMed

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

Magnetic anisotropy of dysprosium(III) in a low-symmetry environment: a theoretical and experimental investigation.

PubMed

Bernot, Kevin; Luzon, Javier; Bogani, Lapo; Etienne, Mael; Sangregorio, Claudio; Shanmugam, Muralidharan; Caneschi, Andrea; Sessoli, Roberta; Gatteschi, Dante

2009-04-22

A mixed theoretical and experimental approach was used to determine the local magnetic anisotropy of the dysprosium(III) ion in a low-symmetry environment. The susceptibility tensor of the monomeric species having the formula [Dy(hfac)(3)(NIT-C(6)H(4)-OEt)(2)], which contains nitronyl nitroxide (NIT-R) radicals, was determined at various temperatures through angle-resolved magnetometry. These results are in agreement with ab initio calculations performed using the complete active space self-consistent field (CASSCF) method, validating the predictive power of this theoretical approach for complex systems containing rare-earth ions, even in low-symmetry environments. Susceptibility measurements performed with the applied field along the easy axis eventually permitted a detailed analysis of the temperature and field dependence of the magnetization, providing evidence that the Dy ion transmits an antiferromagnetic interaction between radicals but that the Dy-radical interaction is ferromagnetic.

Ab Initio Crystal Field for Lanthanides.

PubMed

Ungur, Liviu; Chibotaru, Liviu F

2017-03-13

An ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for lanthanides is described. The methodology is applied to the analysis of CF parameters in [Tb(Pc) 2 ] - (Pc=phthalocyanine) and Dy 4 K 2 ([Dy 4 K 2 O(OtBu) 12 ]) complexes, and compared with often used approximate and model descriptions. It is found that the application of geometry symmetrization, and the use of electrostatic point-charge and phenomenological CF models, lead to unacceptably large deviations from predictions based on ab initio calculations for experimental geometry. It is shown how the predictions of standard CASSCF (Complete Active Space Self-Consistent Field) calculations (with 4f orbitals in the active space) can be systematically improved by including effects of dynamical electronic correlation (CASPT2 step) and by admixing electronic configurations of the 5d shell. This is exemplified for the well-studied Er-trensal complex (H 3 trensal=2,2',2"-tris(salicylideneimido)trimethylamine). The electrostatic contributions to CF parameters in this complex, calculated with true charge distributions in the ligands, yield less than half of the total CF splitting, thus pointing to the dominant role of covalent effects. This analysis allows the conclusion that ab initio crystal field is an essential tool for the decent description of lanthanides. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

PubMed

Moura, Carlos E V de; Oliveira, Ricardo R; Rocha, Alexandre B

2013-05-01

Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method-a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian.

Self-consistent simulation of radio frequency multipactor on micro-grooved dielectric surface

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

Cai, Libing; Wang, Jianguo, E-mail: wanguiuc@mail.xjtu.edu.cn; Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024

2015-02-07

The multipactor plays a key role in the surface breakdown on the feed dielectric window irradiated by high power microwave. To study the suppression of multipactor, a 2D electrostatic PIC-MCC simulation code was developed. The space charge field, including surface deposited charge and multipactor electron charge field, is obtained by solving 2D Poisson's equation in time. Therefore, the simulation is self-consistent and does not require presetting a fixed space charge field. By using this code, the self-consistent simulation of the RF multipactor on the periodic micro-grooved dielectric surface is realized. The 2D space distributions of the multipactor electrons and spacemore » charge field are presented. From the simulation results, it can be found that only half slopes have multipactor discharge when the slope angle exceeds a certain value, and the groove presents a pronounced suppression effect on the multipactor.« less

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

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

Shu, Yinan; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu; Hohenstein, Edward G.

2015-01-14

Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCFmore » in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.« less

Coarse-Graining Polymer Field Theory for Fast and Accurate Simulations of Directed Self-Assembly

NASA Astrophysics Data System (ADS)

Liu, Jimmy; Delaney, Kris; Fredrickson, Glenn

To design effective manufacturing processes using polymer directed self-assembly (DSA), the semiconductor industry benefits greatly from having a complete picture of stable and defective polymer configurations. Field-theoretic simulations are an effective way to study these configurations and predict defect populations. Self-consistent field theory (SCFT) is a particularly successful theory for studies of DSA. Although other models exist that are faster to simulate, these models are phenomenological or derived through asymptotic approximations, often leading to a loss of accuracy relative to SCFT. In this study, we employ our recently-developed method to produce an accurate coarse-grained field theory for diblock copolymers. The method uses a force- and stress-matching strategy to map output from SCFT simulations into parameters for an optimized phase field model. This optimized phase field model is just as fast as existing phenomenological phase field models, but makes more accurate predictions of polymer self-assembly, both in bulk and in confined systems. We study the performance of this model under various conditions, including its predictions of domain spacing, morphology and defect formation energies. Samsung Electronics.

Substituent effects on the relaxation dynamics of furan, furfural and β-furfural: a combined theoretical and experimental approach.

PubMed

Oesterling, Sven; Schalk, Oliver; Geng, Ting; Thomas, Richard D; Hansson, Tony; de Vivie-Riedle, Regina

2017-01-18

For the series furan, furfural and β-furfural we investigated the effect of substituents and their positioning on the photoinduced relaxation dynamics in a combined theoretical and experimental approach. Using time resolved photoelectron spectroscopy with a high intensity probe pulse, we can, for the first time, follow the whole deactivation process of furan through a two photon probe signal. Using the extended 2-electron 2-orbital model [Nenov et al., J. Chem. Phys., 2011, 135, 034304] we explain the formation of one central conical intersection and predict the influence of the aldehyde group of the derivatives on its geometry. This, as well as the relaxation mechanisms from photoexcitation to the final outcome was investigated using a variety of theoretical methods. Complete active space self consistent field was used for on-the-fly calculations while complete active space perturbation theory and coupled cluster theory were used to accurately describe critical configurations. Experiment and theory show the relaxation dynamics of furfural and β-furfural to be slowed down, and together they disclose an additional deactivation pathway, which is attributed to the n O lonepair state introduced with the aldehyde group.

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

Characterization of the Minimum Energy Paths and Energetics for the Reaction of Vinylidene with Acetylene

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Taylor, Peter R.

1995-01-01

The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinyl-acetylene and for a number of isomers of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinyl-acetylene.

Characterization of the Minimum Energy Paths and Energetics for the reaction of Vinylidene with Acetylene

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Taylor, Peter R.

1995-01-01

The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinylacetylene and for a number of isomers Of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinylacetylene.

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.

1993-01-01

The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.

Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding.

PubMed

Alessandri, Riccardo; Zulfikri, Habiburrahman; Autschbach, Jochen; Bolvin, Hélène

2018-04-11

The flexibility of first-principles (ab initio) calculations with the SO-CASSCF (complete active space self-consistent field theory with a treatment of the spin-orbit (SO) coupling by state interaction) method is used to quantify the electrostatic and covalent contributions to crystal field parameters. Two types of systems are chosen for illustration: 1) The ionic and experimentally well-characterized PrCl 3 crystal; this study permits a revisitation of the partition of contributions proposed in the early days of crystal field theory; and 2) a series of sandwich molecules [Ln(η n -C n H n ) 2 ] q , with Ln=Dy, Ho, Er, and Tm and n=5, 6, and 8, in which the interaction between Ln III and the aromatic ligands is more difficult to describe within an electrostatic approach. It is shown that a model with three layers of charges reproduces the electrostatic field generated by the ligands and that the covalency plays a qualitative role. The one-electron character of crystal field theory is discussed and shown to be valuable, although it is not completely quantitative. This permits a reduction of the many-electron problem to a discussion of the energy of the seven 4f orbitals. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media.

PubMed

Ma, Manman; Xu, Zhenli

2014-12-28

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

Operational advances in ring current modeling using RAM-SCB

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

Welling, Daniel T; Jordanova, Vania K; Zaharia, Sorin G

The Ring current Atmosphere interaction Model with Self-Consistently calculated 3D Magnetic field (RAM-SCB) combines a kinetic model of the ring current with a force-balanced model of the magnetospheric magnetic field to create an inner magnetospheric model that is magnetically self consistent. RAM-SCB produces a wealth of outputs that are valuable to space weather applications. For example, the anisotropic particle distribution of the KeV-energy population calculated by the code is key for predicting surface charging on spacecraft. Furthermore, radiation belt codes stand to benefit substantially from RAM-SCB calculated magnetic field values and plasma wave growth rates - both important for determiningmore » the evolution of relativistic electron populations. RAM-SCB is undergoing development to bring these benefits to the space weather community. Data-model validation efforts are underway to assess the performance of the system. 'Virtual Satellite' capability has been added to yield satellite-specific particle distribution and magnetic field output. The code's outer boundary is being expanded to 10 Earth Radii to encompass previously neglected geosynchronous orbits and allow the code to be driven completely by either empirical or first-principles based inputs. These advances are culminating towards a new, real-time version of the code, rtRAM-SCB, that can monitor the inner magnetosphere conditions on both a global and spacecraft-specific level. This paper summarizes these new features as well as the benefits they provide the space weather community.« less

Operational Advances in Ring Current Modeling Using RAM-SCB

NASA Astrophysics Data System (ADS)

Morley, S.; Welling, D. T.; Zaharia, S. G.; Jordanova, V. K.

2010-12-01

The Ring current Atmosphere interaction Model with Self-Consistently calculated 3D Magnetic field (RAM-SCB) combines a kinetic model of the ring current with a force-balanced model of the magnetospheric magnetic field to create an inner magnetospheric model that is magnetically self consistent. RAM-SCB produces a wealth of outputs that are valuable to space weather applications. For example, the anisotropic particle distribution of the KeV-energy population calculated by the code is key for predicting surface charging on spacecraft. Furthermore, radiation belt codes stand to benefit substantially from RAM-SCB calculated magnetic field values and plasma wave growth rates - both important for determining the evolution of relativistic electron populations. RAM-SCB is undergoing development to bring these benefits to the space weather community. Data-model validation efforts are underway to assess the performance of the system. “Virtual Satellite” capability has been added to yield satellite-specific particle distribution and magnetic field output. The code’s outer boundary is being expanded to 10 Earth Radii to encompass previously neglected geosynchronous orbits and allow the code to be driven completely by either empirical or first-principles based inputs. These advances are culminating towards a new, real-time version of the code, rtRAM-SCB, that can monitor the inner magnetosphere conditions on both a global and spacecraft-specific level. This paper summarizes these new features as well as the benefits they provide the space weather community.

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

The Vibrational Frequencies of CaO2, ScO2, and TiO2: A Comparison of Theoretical Methods

NASA Technical Reports Server (NTRS)

Rosi, Marzio; Bauschlicher, Charles W., Jr.; Chertihin, George V.; Andrews, Lester; Arnold, James O. (Technical Monitor)

1997-01-01

The vibrational frequencies of several states of CaO2, ScO2, and TiO2 are computed at using density functional theory (DFT), the Hatree-Fock approach, second order Moller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of unlinked triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the cost effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

PubMed

Mankodi, T K; Bhandarkar, U V; Puranik, B P

2017-08-28

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

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

Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonicalmore » nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.« less

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).

PubMed

Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel

2015-12-07

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N-H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N-H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π1 (-) and π2 (-) states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

NASA Astrophysics Data System (ADS)

Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel

2015-12-01

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N-H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N-H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π1- and π2- states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

The complex-scaled multiconfigurational spin-tensor electron propagator method for low-lying shape resonances in Be-, Mg- and Ca-

NASA Astrophysics Data System (ADS)

Tsogbayar, Tsednee; Yeager, Danny L.

2017-01-01

We further apply the complex scaled multiconfigurational spin-tensor electron propagator method (CMCSTEP) for the theoretical determination of resonance parameters with electron-atom systems including open-shell and highly correlated (non-dynamical correlation) atoms and molecules. The multiconfigurational spin-tensor electron propagator method (MCSTEP) developed and implemented by Yeager and his coworkers for real space gives very accurate and reliable ionization potentials and electron affinities. CMCSTEP uses a complex scaled multiconfigurational self-consistent field (CMCSCF) state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. CMCSTEP is designed for determining resonances. We apply CMCSTEP to get the lowest 2P (Be-, Mg-) and 2D (Mg-, Ca-) shape resonances using several different basis sets each with several complete active spaces. Many of these basis sets we employ have been used by others with different methods. Hence, we can directly compare results with different methods but using the same basis sets.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST.

PubMed

Xu, X Q

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (psi,theta,micro) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST

NASA Astrophysics Data System (ADS)

Xu, X. Q.

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (ψ,θ,γ,μ) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Analytic energy gradient of projected Hartree-Fock within projection after variation

NASA Astrophysics Data System (ADS)

Uejima, Motoyuki; Ten-no, Seiichiro

2017-03-01

We develop a geometrical optimization technique for the projection-after-variation (PAV) scheme of the recently refined projected Hartree-Fock (PHF) as a fast alternative to the variation-after-projection (VAP) approach for optimizing the structures of molecules/clusters in symmetry-adapted electronic states at the mean-field computational cost. PHF handles the nondynamic correlation effects by restoring the symmetry of a broken-symmetry single reference wavefunction and moreover enables a black-box treatment of orbital selections. Using HF orbitals instead of PHF orbitals, our approach saves the computational cost for the orbital optimization, avoiding the convergence problem that sometimes emerges in the VAP scheme. We show that PAV-PHF provides geometries comparable to those of the complete active space self-consistent field and VAP-PHF for the tested systems, namely, CH2, O3, and the [Cu2O2 ] 2 + core, where nondynamic correlation is abundant. The proposed approach is useful for large systems mainly dominated by nondynamic correlation to find stable structures in many symmetry-adapted states.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.; Walch, Stephen P.

2002-01-01

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Self-consistent Hartree-Fock RPA calculations in 208Pb

NASA Astrophysics Data System (ADS)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

A stochastically forced time delay solar dynamo model: Self-consistent recovery from a maunder-like grand minimum necessitates a mean-field alpha effect

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

Hazra, Soumitra; Nandy, Dibyendu; Passos, Dário, E-mail: s.hazra@iiserkol.ac.in, E-mail: dariopassos@ist.utl.pt, E-mail: dnandi@iiserkol.ac.in

Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspotmore » cycle from a grand minimum. We find that an additional poloidal field source effective on weak fields—e.g., the mean-field α effect driven by helical turbulence—is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.« less

Four-Component Relativistic State-Specific Multireference Perturbation Theory with a Simplified Treatment of Static Correlation.

PubMed

Ghosh, Anirban; Sinha Ray, Suvonil; Chaudhuri, Rajat K; Chattopadhyay, Sudip

2017-02-23

The relativistic multireference (MR) perturbative approach is one of the most successful tools for the description of computationally demanding molecular systems of heavy elements. We present here the ground state dissociation energy surfaces, equilibrium bond lengths, harmonic frequencies, and dissociation energies of Ag 2 , Cu 2 , Au 2 , and I 2 computed using the four-component (4c) relativistic spinors based state-specific MR perturbation theory (SSMRPT) with improved virtual orbital complete active space configuration interaction (IVO-CASCI) functions. The IVO-CASCI method is a simple, robust, useful and lower cost alternative to the complete active space self-consistent field approach for treating quasidegenerate situations. The redeeming features of the resulting method, termed as 4c-IVO-SSMRPT, lies in (i) manifestly size-extensivity, (ii) exemption from intruder problems, (iii) the freedom of convenient multipartitionings of the Hamiltonian, (iv) flexibility of the relaxed and unrelaxed descriptions of the reference coefficients, and (v) manageable cost/accuracy ratio. The present method delivers accurate descriptions of dissociation processes of heavy element systems. Close agreement with reference values has been found for the calculated molecular constants indicating that our 4c-IVOSSMRPT provides a robust and economic protocol for determining the structural properties for the ground state of heavy element molecules with eloquent MR character as it treats correlation and relativity on equal footing.

Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study.

PubMed

Vonci, Michele; Giansiracusa, Marcus J; Van den Heuvel, Willem; Gable, Robert W; Moubaraki, Boujemaa; Murray, Keith S; Yu, Dehong; Mole, Richard A; Soncini, Alessandro; Boskovic, Colette

2017-01-03

Inelastic neutron scattering (INS) has been used to investigate the crystal field (CF) magnetic excitations of the analogs of the most representative lanthanoid-polyoxometalate single-molecule magnet family: Na 9 [Ln(W 5 O 18 ) 2 ] (Ln = Nd, Tb, Ho, Er). Ab initio complete active space self-consistent field/restricted active space state interaction calculations, extended also to the Dy analog, show good agreement with the experimentally determined low-lying CF levels, with accuracy better in most cases than that reported for approaches based only on simultaneous fitting to CF models of magnetic or spectroscopic data for isostructural Ln families. In this work we demonstrate the power of a combined spectroscopic and computational approach. Inelastic neutron scattering has provided direct access to CF levels, which together with the magnetometry data, were employed to benchmark the ab initio results. The ab initio determined wave functions corresponding to the CF levels were in turn employed to assign the INS transitions allowed by selection rules and interpret the observed relative intensities of the INS peaks. Ultimately, we have been able to establish the relationship between the wave function composition of the CF split Ln III ground multiplets and the experimentally measured magnetic and spectroscopic properties for the various analogs of the Na 9 [Ln(W 5 O 18 ) 2 ] family.

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

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

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals formore » the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. In conclusion, the chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.« less

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

DOE PAGES

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; ...

2017-11-14

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals formore » the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. In conclusion, the chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.« less

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

NASA Astrophysics Data System (ADS)

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; Gagliardi, Laura; de Jong, Wibe A.

2017-11-01

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals for the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. The chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.

Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

DOE PAGES

Liu, Lihong; Liu, Jian; Martinez, Todd J.

2015-12-17

Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less

Characterization of the Minimum Energy Path for the Reaction of Singlet Methylene with N2: The Role of Singlet Methylene in Prompt NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1995-01-01

We report calculations of the minimum energy pathways connecting CH2 + N2 to diazomethane and diazirine, for the rearrangement of diazirine to diazomethane, for the dissociation of diazirine to HCN2+H, and of diazomethane to CH2N+N. The calculations use Complete Active Space Self-Consistent Field (CASSCF) derivative methods to characterize the stationary points and Internally Contracted Configuration Interaction (ICCI) to determine the energetics. The calculations suggest a potential new source of prompt NO from the reaction CH2 with N2 to give diazirine, and subsequent reaction of diazirine with hydrogen abstracters to form doublet HCN2, which leads to HCN+N(S-4) on the previously studied CH+N2 surface. The calculations also predict accurate 0 K heats of formation of 77.7 kcal/mol and 68.0 kcal/mol for diazirine and diazomethane, respectively.

Dispersed-fluorescence spectroscopy of jet-cooled calcium ethoxide radical (CaOC2H5)

NASA Astrophysics Data System (ADS)

Paul, Anam C.; Reza, Md. Asmaul; Liu, Jinjun

2016-12-01

Dispersed fluorescence (DF) spectra of the calcium ethoxide radical (CaOC2H5) have been obtained by pumping the A˜1 2 A‧ ←X˜2A‧ and the A˜2 2 A‧‧ ←X˜2A‧ origin bands in its laser-induced fluorescence spectrum. Dominant transitions in the vibrationally resolved DF spectra are well reproduced using Franck-Condon factors predicted by complete active space self-consistent field (CASSCF) calculations. Collision-induced population transfer between the A˜1 2 A‧ and the A22 A‧‧ states results in additional peaks in the experimental DF spectra. Differences between the intensities of vibronic bands in the A˜1 2 A‧ →X˜2A‧ and the A˜2 2 A‧‧ →X˜2A‧ DF spectra are attributed to different symmetries of the two excited electronic states.

Integration of RAM-SCB into the Space Weather Modeling Framework

DOE PAGES

Welling, Daniel; Toth, Gabor; Jordanova, Vania Koleva; ...

2018-02-07

We present that numerical simulations of the ring current are a challenging endeavor. They require a large set of inputs, including electric and magnetic fields and plasma sheet fluxes. Because the ring current broadly affects the magnetosphere-ionosphere system, the input set is dependent on the ring current region itself. This makes obtaining a set of inputs that are self-consistent with the ring current difficult. To overcome this challenge, researchers have begun coupling ring current models to global models of the magnetosphere-ionosphere system. This paper describes the coupling between the Ring current Atmosphere interaction Model with Self-Consistent Magnetic field (RAM-SCB) tomore » the models within the Space Weather Modeling Framework. Full details on both previously introduced and new coupling mechanisms are defined. Finally, the impact of self-consistently including the ring current on the magnetosphere-ionosphere system is illustrated via a set of example simulations.« less

Integration of RAM-SCB into the Space Weather Modeling Framework

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

Welling, Daniel; Toth, Gabor; Jordanova, Vania Koleva

We present that numerical simulations of the ring current are a challenging endeavor. They require a large set of inputs, including electric and magnetic fields and plasma sheet fluxes. Because the ring current broadly affects the magnetosphere-ionosphere system, the input set is dependent on the ring current region itself. This makes obtaining a set of inputs that are self-consistent with the ring current difficult. To overcome this challenge, researchers have begun coupling ring current models to global models of the magnetosphere-ionosphere system. This paper describes the coupling between the Ring current Atmosphere interaction Model with Self-Consistent Magnetic field (RAM-SCB) tomore » the models within the Space Weather Modeling Framework. Full details on both previously introduced and new coupling mechanisms are defined. Finally, the impact of self-consistently including the ring current on the magnetosphere-ionosphere system is illustrated via a set of example simulations.« less

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

PubMed

Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

2017-02-14

We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

Self-consistent adjoint analysis for topology optimization of electromagnetic waves

NASA Astrophysics Data System (ADS)

Deng, Yongbo; Korvink, Jan G.

2018-05-01

In topology optimization of electromagnetic waves, the Gâteaux differentiability of the conjugate operator to the complex field variable results in the complexity of the adjoint sensitivity, which evolves the original real-valued design variable to be complex during the iterative solution procedure. Therefore, the self-inconsistency of the adjoint sensitivity is presented. To enforce the self-consistency, the real part operator has been used to extract the real part of the sensitivity to keep the real-value property of the design variable. However, this enforced self-consistency can cause the problem that the derived structural topology has unreasonable dependence on the phase of the incident wave. To solve this problem, this article focuses on the self-consistent adjoint analysis of the topology optimization problems for electromagnetic waves. This self-consistent adjoint analysis is implemented by splitting the complex variables of the wave equations into the corresponding real parts and imaginary parts, sequentially substituting the split complex variables into the wave equations with deriving the coupled equations equivalent to the original wave equations, where the infinite free space is truncated by the perfectly matched layers. Then, the topology optimization problems of electromagnetic waves are transformed into the forms defined on real functional spaces instead of complex functional spaces; the adjoint analysis of the topology optimization problems is implemented on real functional spaces with removing the variational of the conjugate operator; the self-consistent adjoint sensitivity is derived, and the phase-dependence problem is avoided for the derived structural topology. Several numerical examples are implemented to demonstrate the robustness of the derived self-consistent adjoint analysis.

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.

PubMed

Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

2011-04-28

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method enables an economical and reasonably accurate treatment of static correlation in systems with significant multireference character, even when using a moderate basis set. This IVO-CASCI method supplants the computationally more demanding complete active space self-consistent field (CASSCF) method by producing comparable accuracy with diminished computational effort because the IVO-CASCI approach does not require additional iterations beyond an initial SCF calculation, nor does it encounter convergence difficulties or multiple solutions that may be found in CASSCF calculations. Our IVO-CASCI analytical gradient approach is applied to compute the equilibrium geometry for the ground and lowest excited state(s) of the theoretically very challenging 2,6-pyridyne, 1,2,3-tridehydrobenzene and 1,3,5-tridehydrobenzene anionic systems for which experiments are lacking, accurate quantum calculations are almost completely absent, and commonly used calculations based on single reference configurations fail to provide reasonable results. Hence, the computational complexity provides an excellent test for the efficacy of multireference methods. The present work clearly illustrates that the IVO-CASCI analytical gradient method provides a good description of the complicated electronic quasi-degeneracies during the geometry optimization process for the radicaloid anions. The IVO-CASCI treatment produces almost identical geometries as the CASSCF calculations (performed for this study) at a fraction of the computational labor. Adiabatic energy gaps to low lying excited states likewise emerge from the IVO-CASCI and CASSCF methods as very similar. We also provide harmonic vibrational frequencies to demonstrate the stability of the computed geometries.

Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study

NASA Astrophysics Data System (ADS)

Li, Yuanying; Liu, Fengyi; Wang, Bin; Su, Qingqing; Wang, Wenliang; Morokuma, Keiji

2016-12-01

We report the light-driven isomerization mechanism of a fluorene-based light-driven rotary motor (corresponding to Feringa's 2nd generation rotary motor, [M. M. Pollard et al., Org. Biomol. Chem. 6, 507-512 (2008)]) at the complete active space self-consistent field (CASSCF) and spin-flip time-dependent density functional theory (TDDFT) (SFDFT) levels, combined with the complete active space second-order perturbation theory (CASPT2) single-point energy corrections. The good consistence between the SFDFT and CASSCF results confirms the capability of SFDFT in investigating the photoisomerization step of the light-driven molecular rotary motor, and proposes the CASPT2//SFDFT as a promising and effective approach in exploring photochemical processes. At the mechanistic aspect, for the fluorene-based motor, the S1/S0 minimum-energy conical intersection (MECIs) caused by pyramidalization of a fluorene carbon have relatively low energies and are easily accessible by the reactive molecule evolution along the rotary reaction path; therefore, the fluorene-type MECIs play the dominant role in nonadiabatic decay, as supported by previous experimental and theoretical works. Comparably, the other type of MECIs that results from pyramidalization of an indene carbon, which has been acting as the dominant nonadiabatic decay channel in the stilbene motor, is energetically inaccessible, thus the indene-type MECIs are "missing" in previous mechanistic studies including molecular dynamic simulations. A correlation between the geometric and electronic factors of MECIs and that of the S1 energy profile along the C═C rotary coordinate was found. The findings in current study are expected to deepen the understanding of nonadiabatic transition in the light-driven molecular rotary motor and provide insights into mechanistic tuning of their performance.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

Self-assembled microstructures of confined rod-coil diblock copolymers by self-consistent field theory.

PubMed

Yang, Guang; Tang, Ping; Yang, Yuliang; Wang, Qiang

2010-11-25

We employ the self-consistent field theory (SCFT) incorporating Maier-Saupe orientational interactions between rods to investigate the self-assembly of rod-coil diblock copolymers (RC DBC) in bulk and especially confined into two flat surfaces in 2D space. A unit vector defined on a spherical surface for describing the orientation of rigid blocks in 3D Euclidean space is discretized with an icosahedron triangular mesh to numerically integrate over rod orientation, which is confirmed to have numerical accuracy and stability higher than that of the normal Gaussian quadrature. For the hockey puck-shaped phases in bulk, geometrical confinement, i.e., the film thickness, plays an important role in the self-assembled structures' transitions for the neutral walls. However, for the lamellar phase (monolayer smectic-C) in bulk, the perpendicular lamellae are always stable, less dependent on the film thicknesses because they can relax to the bulk spacing with less-paid coil-stretching in thin films. In particular, a very thin rod layer near the surfaces is formed even in a very thin film. When the walls prefer rods, parallel lamellae are obtained, strongly dependent on the competition between the degree of the surface fields and film geometrical confinement, and the effect of surface field on lamellar structure as a function of film thickness is investigated. Our simulation results provide a guide to understanding the self-assembly of the rod-coil films with desirable application prospects in the fabrication of organic light emitting devices.

Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion

PubMed Central

2015-01-01

We use two different ab initio quantum mechanics methods, complete active space self-consistent field theory applied to electrostatically embedded clusters and periodic many-body G0W0 calculations, to reanalyze the states formed in nickel(II) oxide upon electron addition and ionization. In agreement with interpretations of earlier measurements, we find that the valence and conduction band edges consist of oxygen and nickel states, respectively. However, contrary to conventional wisdom, we find that the oxygen states of the valence band edge are localized whereas the nickel states at the conduction band edge are delocalized. We argue that these characteristics may lead to low electron–hole recombination and relatively efficient electron transport, which, coupled with band gap engineering, could produce higher solar energy conversion efficiency compared to that of other transition-metal oxides. Both methods find a photoemission/inverse-photoemission gap of 3.6–3.9 eV, in good agreement with the experimental range, lending credence to our analysis of the electronic structure of NiO. PMID:24689856

Neoclassical Simulation of Tokamak Plasmas using Continuum Gyrokinetc Code TEMPEST

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

Xu, X Q

We present gyrokinetic neoclassical simulations of tokamak plasmas with self-consistent electric field for the first time using a fully nonlinear (full-f) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five dimensional computational grid in phase space. The present implementation is a Method of Lines approach where the phase-space derivatives are discretized with finite differences and implicit backwards differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving gyrokinetic Poisson equation with self-consistent poloidal variation. Withmore » our 4D ({psi}, {theta}, {epsilon}, {mu}) version of the TEMPEST code we compute radial particle and heat flux, the Geodesic-Acoustic Mode (GAM), and the development of neoclassical electric field, which we compare with neoclassical theory with a Lorentz collision model. The present work provides a numerical scheme and a new capability for self-consistently studying important aspects of neoclassical transport and rotations in toroidal magnetic fusion devices.« less

An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III

1997-12-01

Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.

PubMed

Xu, Enhua; Li, Shuhua

2015-03-07

An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.

Mean-field theory of a plastic network of integrate-and-fire neurons.

PubMed

Chen, Chun-Chung; Jasnow, David

2010-01-01

We consider a noise-driven network of integrate-and-fire neurons. The network evolves as result of the activities of the neurons following spike-timing-dependent plasticity rules. We apply a self-consistent mean-field theory to the system to obtain the mean activity level for the system as a function of the mean synaptic weight, which predicts a first-order transition and hysteresis between a noise-dominated regime and a regime of persistent neural activity. Assuming Poisson firing statistics for the neurons, the plasticity dynamics of a synapse under the influence of the mean-field environment can be mapped to the dynamics of an asymmetric random walk in synaptic-weight space. Using a master equation for small steps, we predict a narrow distribution of synaptic weights that scales with the square root of the plasticity rate for the stationary state of the system given plausible physiological parameter values describing neural transmission and plasticity. The dependence of the distribution on the synaptic weight of the mean-field environment allows us to determine the mean synaptic weight self-consistently. The effect of fluctuations in the total synaptic conductance and plasticity step sizes are also considered. Such fluctuations result in a smoothing of the first-order transition for low number of afferent synapses per neuron and a broadening of the synaptic-weight distribution, respectively.

Toroidal Ampere-Faraday Equations Solved Consistently with the CQL3D Fokker-Planck Time-Evolution

NASA Astrophysics Data System (ADS)

Harvey, R. W.; Petrov, Yu. V.

2013-10-01

A self-consistent, time-dependent toroidal electric field calculation is a key feature of a complete 3D Fokker-Planck kinetic distribution radial transport code for f(v,theta,rho,t). In the present CQL3D finite-difference model, the electric field E(rho,t) is either prescribed, or iteratively adjusted to obtain prescribed toroidal or parallel currents. We discuss first results of an implementation of the Ampere-Faraday equation for the self-consistent toroidal electric field, as applied to the runaway electron production in tokamaks due to rapid reduction of the plasma temperature as occurs in a plasma disruption. Our previous results assuming a constant current density (Lenz' Law) model showed that prompt ``hot-tail runaways'' dominated ``knock-on'' and Dreicer ``drizzle'' runaways; we will examine modifications due to the more complete Ampere-Faraday solution. Work supported by US DOE under DE-FG02-ER54744.

High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: the role of 4f electrons.

PubMed

Kumari, Sudesh; Roudjane, Mourad; Hewage, Dilrukshi; Liu, Yang; Yang, Dong-Sheng

2013-04-28

Cerium, praseodymium, and neodymium complexes of 1,3,5,7-cyclooctatetraene (COT) complexes were produced in a laser-vaporization metal cluster source and studied by pulsed-field ionization zero electron kinetic energy spectroscopy and quantum chemical calculations. The computations included the second-order Møller-Plesset perturbation theory, the coupled cluster method with single, double, and perturbative triple excitations, and the state-average complete active space self-consistent field method. The spectrum of each complex exhibits multiple band systems and is assigned to ionization of several low-energy electronic states of the neutral complex. This observation is different from previous studies of M(COT) (M = Sc, Y, La, and Gd), for which a single band system was observed. The presence of the multiple low-energy electronic states is caused by the splitting of the partially filled lanthanide 4f orbitals in the ligand field, and the number of the low-energy states increases rapidly with increasing number of the metal 4f electrons. On the other hand, the 4f electrons have a small effect on the geometries and vibrational frequencies of these lanthanide complexes.

Near-complete teleportation of a superposed coherent state

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

Cheong, Yong Wook; Kim, Hyunjae; Lee, Hai-Woong

2004-09-01

The four Bell-type entangled coherent states, {alpha}>-{alpha}>{+-}-{alpha}>{alpha}> and {alpha}>{alpha}>{+-}-{alpha}>-{alpha}>, can be discriminated with a high probability using only linear optical means, as long as {alpha} is not too small. Based on this observation, we propose a simple scheme to almost completely teleport a superposed coherent state. The nonunitary transformation that is required to complete the teleportation can be achieved by embedding the receiver's field state in a larger Hilbert space consisting of the field and a single atom and performing a unitary transformation on this Hilbert space00.

Storm time plasma transport in a unified and inter-coupled global magnetosphere model

NASA Astrophysics Data System (ADS)

Ilie, R.; Liemohn, M. W.; Toth, G.

2014-12-01

We present results from the two-way self-consistent coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model and the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounced averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. During geomagnetic times the dipole approximation becomes unsuitable even in the inner magnetosphere. Therefore the HEIDI model was generalized to accommodate an arbitrary magnetic field and through the coupling with SWMF it obtains a magnetic field description throughout the HEIDI domain along with a plasma distribution at the model outer boundary from the Block Adaptive Tree Solar Wind Roe Upwind Scheme (BATS-R-US) magnetohydrodynamics (MHD) model within SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. In this study we test the various levels of coupling between the 3 physics based models, highlighting the role that the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. We show that the dynamically changing geospace environment itself plays a key role in determining the geoeffectiveness of the driver. The results of the self-consistent coupling between HEIDI, BATS-R-US and RIM during disturbed conditions emphasize the importance of a kinetic self-consistent approach to the description of geospace.

Brief Report: Performing on the Stage, the Field, or Both? Australian Adolescent Extracurricular Activity Participation and Self-Concept

ERIC Educational Resources Information Center

Blomfield, Corey J.; Barber, Bonnie L.

2009-01-01

The relationship between Australian adolescents' participation in extracurricular activities and their self-concepts was investigated. A total of 1489 adolescents (56% female; mean age 13.8 years) completed measures of social self-concept, academic self-concept, and general self-worth, and reported on their extracurricular activity participation.…

Self-consistent simulation of an electron beam for a new autoresonant x-ray generator based on TE 102 rectangular mode

NASA Astrophysics Data System (ADS)

Dugar-Zhabon, V. D.; Orozco, E. A.; Herrera, A. M.

2016-02-01

The space cyclotron autoresonance interaction of an electron beam with microwaves of TE 102 rectangular mode is simulated. It is shown that in these conditions the beam electrons can achieve energies which are sufficient to generate hard x-rays. The physical model consists of a rectangular cavity fed by a magnetron oscillator through a waveguide with a ferrite isolator, an iris window and a system of dc current coils which generates an axially symmetric magnetic field. The 3D magnetic field profile is that which maintains the electron beam in the space autoresonance regime. To simulate the beam dynamics, a full self-consistent electromagnetic particle-in-cell code is developed. It is shown that the injected 12keV electron beam of 0.5A current is accelerated to energy of 225keV at a distance of an order of 17cm by 2.45GHz standing microwave field with amplitude of 14kV/cm.

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.

PubMed

Hicks, David; Oses, Corey; Gossett, Eric; Gomez, Geena; Taylor, Richard H; Toher, Cormac; Mehl, Michael J; Levy, Ohad; Curtarolo, Stefano

2018-05-01

Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. This article presents a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point, factor and space groups, site symmetries and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self-consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space-group information provided for over 54 000 entries in the Inorganic Crystal Structure Database (ICSD). Subsequently, a complete symmetry analysis is applied to all 1.7+ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated ab initio framework AFLOW.

Selection of active spaces for multiconfigurational wavefunctions

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

Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-28

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximatemore » the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.« less

Selection of active spaces for multiconfigurational wavefunctions

NASA Astrophysics Data System (ADS)

Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter

2015-06-01

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.

Theoretical Technology Research for the International Solar Terrestrial Physics (ISTP) Program

NASA Technical Reports Server (NTRS)

Ashour-Abdalla, Maha; Curtis, Steve (Technical Monitor)

2002-01-01

During the last four years the UCLA (University of California, Los Angeles) IGPP (Institute of Geophysics and Planetary Physics) Space Plasma Simulation Group has continued its theoretical effort to develop a Mission Oriented Theory (MOT) for the International Solar Terrestrial Physics (ISTP) program. This effort has been based on a combination of approaches: analytical theory, large-scale kinetic (LSK) calculations, global magnetohydrodynamic (MHD) simulations and self-consistent plasma kinetic (SCK) simulations. These models have been used to formulate a global interpretation of local measurements made by the ISTP spacecraft. The regions of applications of the MOT cover most of the magnetosphere: solar wind, low- and high- latitude magnetospheric boundary, near-Earth and distant magnetotail, and auroral region. Most recent investigations include: plasma processes in the electron foreshock, response of the magnetospheric cusp, particle entry in the magnetosphere, sources of observed distribution functions in the magnetotail, transport of oxygen ions, self-consistent evolution of the magnetotail, substorm studies, effects of explosive reconnection, and auroral acceleration simulations. A complete list of the activities completed under the grant follow.

Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

DOE PAGES

Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; ...

2014-10-20

This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less

A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom Transfer

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.; Arnold, James O. (Technical Monitor)

1994-01-01

A new analytic global potential energy surface describing the hydroperoxyl radical system H((sup 2)S) + O2(X (sup 3)Sigma((sup -)(sub g))) (reversible reaction) HO2 ((X-tilde) (sup 2)A'') (reversible reaction) O((sup 3)P) + O H (X (sup 2)Pi) has been fitted using the ab initio complete active space SCF (self-consistent-field)/externally contracted configuration interaction (CASSCF/CCI) energy calculations of Walch and Duchovic. Results of quasiclassical trajectory studies to determine the rate coefficients of the forward and reverse reactions at combustion temperatures will be presented. In addition, vibrational energy levels were calculated using the quantum DVR-DGB (discrete variable representation-distributed Gaussian basis) method and the splitting due to H atom migration is investigated. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Characterization of the Minimum Energy Path for the Reaction of Singlet Methylene with N2: The Role of Singlet Methylene in Prompt NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1995-01-01

We report calculations of the minimum energy pathways connecting (1)CH2+N2 to diazomethane and diazirine, for the rearrangement of diazirine to diazomethane, for the dissociation of diazirine to HCN2+H, and of diazomethane to CH2N+N. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contracted configuration interaction (ICCI) to determine the energetics. The calculations suggest a potential new source of prompt NO from the reaction of (1)CH2 with N2 to give diazirine, and subsequent reaction of diazirine with hydrogen abstracters to form doublet HCN2, which leads to HCN+N(S-4) on the previously studied CH+N2 Surface. The calculations also predict accurate 0 K heats of formation of 77.7 kcal/mol and 68.0 kcal/mol for diazirine and diazomethane, respectively.

Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

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

Gou, Dezhi; Kuang, Xiaoyu, E-mail: scu-kuang@163.com; Gao, Yufeng

2015-01-21

In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Åmore » and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.« less

Communication: A difference density picture for the self-consistent field ansatz.

PubMed

Parrish, Robert M; Liu, Fang; Martínez, Todd J

2016-04-07

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-04-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Dynamics and Self-consistent Chaos in a Mean Field Hamiltonian Model

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, Diego

We study a mean field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas in the finite N and N-> infty kinetic limit (where N is the number of particles). The linear stability of equilibria in the kinetic model is studied as well as the initial value problem including Landau damping . Numerical simulations show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles and show that the N=2 limit has a family of rotating integrable solutions that provide an accurate description of the dynamics. We discuss the role of self-consistent Hamiltonian chaos in the formation of coherent structures, and discuss a mechanism of "violent" mixing caused by a self-consistent elliptic-hyperbolic bifurcation in phase space.

Pentacoordinate and Hexacoordinate Mn(III) Complexes of Tetradentate Schiff-Base Ligands Containing Tetracyanidoplatinate(II) Bridges and Revealing Uniaxial Magnetic Anisotropy.

PubMed

Nemec, Ivan; Herchel, Radovan; Trávníček, Zdeněk

2016-12-08

Crystal structures and magnetic properties of polymeric and trinuclear heterobimetallic Mn III ···Pt II ···Mn III coordination compounds, prepared from the Ba[Pt(CN)₄] and [Mn(L4A/B)(Cl)] ( 1a / b ) precursor complexes, are reported. The polymeric complex [{Mn(L4A)}₂{μ⁴-Pt(CN)₄}] n ( 2a ), where H₂L4A = N , N '-ethylene-bis(salicylideneiminate), comprises the {Mn(L4A)} moieties covalently connected through the [Pt(CN)₄] 2- bridges, thus forming a square-grid polymeric structure with the hexacoordinate Mn III atoms. The trinuclear complex [{Mn(L4B)}₂{μ-Pt(CN)₄}] ( 2b ), where H₂L4B = N , N '-benzene-bis(4-aminodiethylene-salicylideneiminate), consists of two [{Mn(L4B)} moieties, involving pentacoordinate Mn III atoms, bridged through the tetracyanidoplatinate (II) bridges to which they are coordinated in a trans fashion. Both complexes possess uniaxial type of magnetic anisotropy, with D (the axial parameter of zero-field splitting) = -3.7(1) in 2a and -2.2(1) cm -1 in 2b . Furthermore, the parameters of magnetic anisotropy 2a and 2b were also thoroughly studied by theoretical complete active space self-consistent field (CASSCF) methods, which revealed that the former is much more sensitive to the ligand field strength of the axial ligands.

Gyrodampers for large space structures

NASA Technical Reports Server (NTRS)

Aubrun, J. N.; Margulies, G.

1979-01-01

The problem of controlling the vibrations of a large space structures by the use of actively augmented damping devices distributed throughout the structure is addressed. The gyrodamper which consists of a set of single gimbal control moment gyros which are actively controlled to extract the structural vibratory energy through the local rotational deformations of the structure, is described and analyzed. Various linear and nonlinear dynamic simulations of gyrodamped beams are shown, including results on self-induced vibrations due to sensor noise and rotor imbalance. The complete nonlinear dynamic equations are included. The problem of designing and sizing a system of gyrodampers for a given structure, or extrapolating results for one gyrodamped structure to another is solved in terms of scaling laws. Novel scaling laws for gyro systems are derived, based upon fundamental physical principles, and various examples are given.

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost.

PubMed

Wilbraham, Liam; Verma, Pragya; Truhlar, Donald G; Gagliardi, Laura; Ciofini, Ilaria

2017-05-04

The spin-state orderings in nine Fe(II) and Fe(III) complexes with ligands of diverse ligand-field strength were investigated with multiconfiguration pair-density functional theory (MC-PDFT). The performance of this method was compared to that of complete active space second-order perturbation theory (CASPT2) and Kohn-Sham density functional theory. We also investigated the dependence of CASPT2 and MC-PDFT results on the size of the active-space. MC-PDFT reproduces the CASPT2 spin-state ordering, the dependence on the ligand field strength, and the dependence on active space at a computational cost that is significantly reduced as compared to CASPT2.

A self-consistency check for unitary propagation of Hawking quanta

NASA Astrophysics Data System (ADS)

Baker, Daniel; Kodwani, Darsh; Pen, Ue-Li; Yang, I.-Sheng

2017-11-01

The black hole information paradox presumes that quantum field theory in curved space-time can provide unitary propagation from a near-horizon mode to an asymptotic Hawking quantum. Instead of invoking conjectural quantum-gravity effects to modify such an assumption, we propose a self-consistency check. We establish an analogy to Feynman’s analysis of a double-slit experiment. Feynman showed that unitary propagation of the interfering particles, namely ignoring the entanglement with the double-slit, becomes an arbitrarily reliable assumption when the screen upon which the interference pattern is projected is infinitely far away. We argue for an analogous self-consistency check for quantum field theory in curved space-time. We apply it to the propagation of Hawking quanta and test whether ignoring the entanglement with the geometry also becomes arbitrarily reliable in the limit of a large black hole. We present curious results to suggest a negative answer, and we discuss how this loss of naive unitarity in QFT might be related to a solution of the paradox based on the soft-hair-memory effect.

Experiments on Plasma Turbulence Created by Supersonic Plasma Flows with Shear

DTIC Science & Technology

2014-04-01

for producing a plasma column (in black). An insulated wire traverses the plasma and car - ries a pulsed current in x-direction. The unmagnetized ions... electric field which together with the B field around the wire causes an electron ExB drift. The ions are unmagnetized. A radial space charge electric field...by the self-consistent currents passing through the grid. These currents, consisting of electron and ion flows, are controlled by the electrical

Complete Hamiltonian analysis of cosmological perturbations at all orders II: non-canonical scalar field

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

Nandi, Debottam; Shankaranarayanan, S., E-mail: debottam@iisertvm.ac.in, E-mail: shanki@iisertvm.ac.in

2016-10-01

In this work, we present a consistent Hamiltonian analysis of cosmological perturbations for generalized non-canonical scalar fields. In order to do so, we introduce a new phase-space variable that is uniquely defined for different non-canonical scalar fields. We also show that this is the simplest and efficient way of expressing the Hamiltonian. We extend the Hamiltonian approach of [1] to non-canonical scalar field and obtain an unique expression of speed of sound in terms of phase-space variable. In order to invert generalized phase-space Hamilton's equations to Euler-Lagrange equations of motion, we prescribe a general inversion formulae and show that ourmore » approach for non-canonical scalar field is consistent. We also obtain the third and fourth order interaction Hamiltonian for generalized non-canonical scalar fields and briefly discuss the extension of our method to generalized Galilean scalar fields.« less

Trends in space activities in 2014: The significance of the space activities of governments

NASA Astrophysics Data System (ADS)

Paikowsky, Deganit; Baram, Gil; Ben-Israel, Isaac

2016-01-01

This article addresses the principal events of 2014 in the field of space activities, and extrapolates from them the primary trends that can be identified in governmental space activities. In 2014, global space activities centered on two vectors. The first was geopolitical, and the second relates to the matrix between increasing commercial space activities and traditional governmental space activities. In light of these two vectors, the article outlines and analyzes trends of space exploration, human spaceflights, industry and technology, cooperation versus self-reliance, and space security and sustainability. It also reviews the space activities of the leading space-faring nations.

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Pollet, Rodolphe; Vuilleumier, Rodolphe; Kowalewski, Jozef; Odelius, Michael

2017-12-01

In this work, we present ab initio calculations of the zero-field splitting (ZFS) of a gadolinium complex [Gd(iii)(HPDO3A)(H2O)] sampled from an ab initio molecular dynamics (AIMD) simulation. We perform both post-Hartree-Fock (complete active space self-consistent field—CASSCF) and density functional theory (DFT) calculations of the ZFS and compare and contrast the methods with experimental data. Two different density functional approximations (TPSS and LC-BLYP) were investigated. The magnitude of the ZFS from the CASSCF calculations is in good agreement with experiment, whereas the DFT results in varying degrees overestimate the magnitude of the ZFS for both functionals and exhibit a strong functional dependence. It was found in the sampling over the AIMD trajectory that the fluctuations in the transient ZFS tensor derived from DFT are not correlated with those of CASSCF nor does the magnitude of the ZFS from CASSCF and DFT correlate. From the fluctuations in the ZFS tensor, we extract a correlation time of the transient ZFS which is on the sub-picosecond time scale, showing a faster decay than experimental estimates.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

NASA Astrophysics Data System (ADS)

Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

2018-02-01

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics.

PubMed

Kretchmer, Joshua S; Chan, Garnet Kin-Lic

2018-02-07

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

(3 + 1)-dimensional topological phases and self-dual quantum geometries encoded on Heegaard surfaces

NASA Astrophysics Data System (ADS)

Dittrich, Bianca

2017-05-01

We apply the recently suggested strategy to lift state spaces and operators for (2 + 1)-dimensional topological quantum field theories to state spaces and operators for a (3 + 1)-dimensional TQFT with defects. We start from the (2 + 1)-dimensional TuraevViro theory and obtain a state space, consistent with the state space expected from the Crane-Yetter model with line defects.

Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method

NASA Astrophysics Data System (ADS)

Jeanmairet, Guillaume; Sharma, Sandeep; Alavi, Ali

2017-01-01

In this article we report a stochastic evaluation of the recently proposed multireference linearized coupled cluster theory [S. Sharma and A. Alavi, J. Chem. Phys. 143, 102815 (2015)]. In this method, both the zeroth-order and first-order wavefunctions are sampled stochastically by propagating simultaneously two populations of signed walkers. The sampling of the zeroth-order wavefunction follows a set of stochastic processes identical to the one used in the full configuration interaction quantum Monte Carlo (FCIQMC) method. To sample the first-order wavefunction, the usual FCIQMC algorithm is augmented with a source term that spawns walkers in the sampled first-order wavefunction from the zeroth-order wavefunction. The second-order energy is also computed stochastically but requires no additional overhead outside of the added cost of sampling the first-order wavefunction. This fully stochastic method opens up the possibility of simultaneously treating large active spaces to account for static correlation and recovering the dynamical correlation using perturbation theory. The method is used to study a few benchmark systems including the carbon dimer and aromatic molecules. We have computed the singlet-triplet gaps of benzene and m-xylylene. For m-xylylene, which has proved difficult for standard complete active space self consistent field theory with perturbative correction, we find the singlet-triplet gap to be in good agreement with the experimental values.

The Nonlinear Coupling of Electromagnetic Ion Cyclotron and Lower Hybrid Waves in the Ring Current Region: The Magnetic Storm May 1-7 1998

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Krivorutsky, E.; Gamayunov, K.; Avanov, L.

2003-01-01

The excitation of lower hybrid waves (LHWs) is a widely discussed mechanism of interaction between plasma species in space, and is one of the unresolved questions of magnetospheric multi-ion plasmas. In this paper we present the morphology, dynamics, and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7, 1998 storm period on the global scale. The LHWs were calculated based on our newly developed self-consistent model that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic, and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

The Nonlinear Coupling of Electromagnetic Ion Cyclotron and Lower Hybrid Waves in the Ring Current Region

NASA Technical Reports Server (NTRS)

Khazanov, G. V.

2004-01-01

The excitation of lower hybrid waves (LHWs) is a widely discussed mechanism of interaction between plasma species in space, and is one of the unresolved questions of magnetospheric multi-ion plasmas. In this paper we present the morphology, dynamics, and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7, 1998 storm period on the global scale. The LHWs were calculated based on a newly developed self-consistent model (Khazanov et. al., 2002, 2003) that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic, and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

NASA Astrophysics Data System (ADS)

Mondal, Padmabati; Opalka, Daniel; Poluyanov, Leonid V.; Domcke, Wolfgang

2012-02-01

Multiconfiguration ab initio methods have been employed to study the effects of Jahn-Teller (JT) and spin-orbit (SO) coupling in the transition-metal trifluorides TiF3, CrF3, and NiF3, which possess spatially doubly degenerate excited states (ME) of even spin multiplicities (M = 2 or 4). The ground states of TiF3, CrF3, and NiF3 are nondegenerate and exhibit minima of D3h symmetry. Potential-energy surfaces of spatially degenerate excited states have been calculated using the state-averaged complete-active-space self-consistent-field method. SO coupling is described by the matrix elements of the Breit-Pauli operator. Linear and higher order JT coupling constants for the JT-active bending and stretching modes as well as SO-coupling constants have been determined. Vibronic spectra of JT-active excited electronic states have been calculated, using JT Hamiltonians for trigonal systems with inclusion of SO coupling. The effect of higher order (up to sixth order) JT couplings on the vibronic spectra has been investigated for selected electronic states and vibrational modes with particularly strong JT couplings. While the weak SO couplings in TiF3 and CrF3 are almost completely quenched by the strong JT couplings, the stronger SO coupling in NiF3 is only partially quenched by JT coupling.

CAFE — A New On-Line Resource for Planning Scientific Field Investigations in Planetary Analogue Environments

NASA Astrophysics Data System (ADS)

Preston, L. J.; Barber, S. J.; Grady, M. M.

2012-03-01

The Concepts for Activities in the Field for Exploration (CAFE) project is creating a complete catalogue of terrestrial analogue environments that are appropriate for testing human space exploration-related scientific field activities.

Bigfoot Field Manual, Version 2.1

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

Campbell, J.L.; Burrows, S.; Gower, S.T.

1999-09-01

The BigFoot Project is funded by the Earth Science Enterprise to collect and organize data to be used in the National Aeronautics and Space Administration's Earth Observing System (EOS) Validation Program. The data collected by the BigFoot Project are unique in being ground-based observations coincident with satellite overpasses. In addition to collecting data, the BigFoot project will develop and test new algorithms for scaling point measurements to the same spatial scales as the EOS satellite products. This BigFoot Field Manual will be used to achieve completeness and consistency of data collected at four initial BigFoot sites and at future sitesmore » that may collect similar validation data. Therefore, validation datasets submitted to the Oak Ridge National Laboratory Distributed Active Archive Center that have been compiled in a manner consistent with the field manual will be especially valuable in the validation program.« less

A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states

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

Yost, Shane R.; Kowalczyk, Tim; Van Voorhis, Troy, E-mail: tvan@mit.edu

2013-11-07

In this article we propose the ΔSCF(2) framework, a multireference strategy based on second-order perturbation theory, for ground and excited electronic states. Unlike the complete active space family of methods, ΔSCF(2) employs a set of self-consistent Hartree-Fock determinants, also known as ΔSCF states. Each ΔSCF electronic state is modified by a first-order correction from Møller-Plesset perturbation theory and used to construct a Hamiltonian in a configuration interactions like framework. We present formulas for the resulting matrix elements between nonorthogonal states that scale as N{sub occ}{sup 2}N{sub virt}{sup 3}. Unlike most active space methods, ΔSCF(2) treats the ground and excited statemore » determinants even-handedly. We apply ΔSCF(2) to the H{sub 2}, hydrogen fluoride, and H{sub 4} systems and show that the method provides accurate descriptions of ground- and excited-state potential energy surfaces with no single active space containing more than 10 ΔSCF states.« less

Electrical conductivity of a methane-air burning plasma under the action of weak electric fields

NASA Astrophysics Data System (ADS)

Colonna, G.; Pietanza, L. D.; D'Angola, A.; Laricchiuta, A.; Di Vita, A.

2017-02-01

This paper focuses on the calculation of the electrical conductivity of a methane-air flame in the presence of weak electric fields, solving the Boltzmann equation for free electrons self-consistently coupled with chemical kinetics. The chemical model GRI-Mech 3.0 has been completed with chemi-ionization reactions to model ionization in the absence of fields, and a database of cross sections for electron-impact-induced processes to account for reactions and transitions activated in the flame during discharge. The dependence of plasma properties on the frequency of an oscillating field has been studied under different pressure and gas temperature conditions. Fitting expressions of the electrical conductivity as a function of gas temperature and methane consumption are provided for different operational conditions in the Ansaldo Energia burner.

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

PubMed

Casanova, David

2012-08-28

The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to show the possibility to use an excitation operator with any number of α-to-β electronic promotions.

Self-consistent modeling of laminar electrohydrodynamic plumes from ultra-sharp needles in cyclohexane

NASA Astrophysics Data System (ADS)

Becerra, Marley; Frid, Henrik; Vázquez, Pedro A.

2017-12-01

This paper presents a self-consistent model of electrohydrodynamic (EHD) laminar plumes produced by electron injection from ultra-sharp needle tips in cyclohexane. Since the density of electrons injected into the liquid is well described by the Fowler-Nordheim field emission theory, the injection law is not assumed. Furthermore, the generation of electrons in cyclohexane and their conversion into negative ions is included in the analysis. Detailed steady-state characteristics of EHD plumes under weak injection and space-charge limited injection are studied. It is found that the plume characteristics far from both electrodes and under weak injection can be accurately described with an asymptotic simplified solution proposed by Vazquez et al. ["Dynamics of electrohydrodynamic laminar plumes: Scaling analysis and integral model," Phys. Fluids 12, 2809 (2000)] when the correct longitudinal electric field distribution and liquid velocity radial profile are used as input. However, this asymptotic solution deviates from the self-consistently calculated plume parameters under space-charge limited injection since it neglects the radial variations of the electric field produced by a high-density charged core. In addition, no significant differences in the model estimates of the plume are found when the simulations are obtained either with the finite element method or with a diffusion-free particle method. It is shown that the model also enables the calculation of the current-voltage characteristic of EHD laminar plumes produced by electron field emission, with good agreement with measured values reported in the literature.

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

Physical Activity Patterns and Self-Efficacy of Selected College Students

ERIC Educational Resources Information Center

Hutchins, Matt; Drolet, Judy C.; Ogletree, Roberta J.

2010-01-01

Much attention has been given to the fact that Americans are becoming less active. This study was designed to examine the levels of exercise-specific self-efficacy and physical activity rates in a selected group of college students. Students were recruited as they entered a fitness facility. Participation consisted of completing a survey that…

Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

PubMed

Chen, Zhenhua; Hoffmann, Mark R

2012-07-07

A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4, and BeH(2), are performed in order to test the new methods on problems where full configuration interaction results are available.

Theoretical study of singlet oxygen molecule generation via an exciplex with valence-excited thiophene.

PubMed

Sumita, Masato; Morihashi, Kenji

2015-02-05

Singlet-oxygen [O2((1)Δg)] generation by valence-excited thiophene (TPH) has been investigated using multireference Møller-Plesset second-order perturbation (MRMP2) theory of geometries optimized at the complete active space self-consistent field (CASSCF) theory level. Our results indicate that triplet TPH(1(3)B2) is produced via photoinduced singlet TPH(2(1)A1) because 2(1)A1 TPH shows a large spin-orbit coupling constant with the first triplet excited state (1(3)B2). The relaxed TPH in the 1(3)B2 state can form an exciplex with O2((3)Σg(-)) because this exciplex is energetically more stable than the relaxed TPH. The formation of the TPH(1(3)B2) exciplex with O2((3)Σg(-)) whose total spin multiplicity is triplet (T1 state) increases the likelihood of transition from the T1 state to the singlet ground or first excited singlet state. After the transition, O2((1)Δg) is emitted easily although the favorable product is that from a 2 + 4 cycloaddition reaction.

Titan's Ionic Species: Theoretical Treatment of N2H+ and Related Ions

NASA Astrophysics Data System (ADS)

Brites, V.; Hochlaf, M.

2009-06-01

We use different ab initio methods to compute the three-dimensional potential energy surface (3D-PES) of the ground state of N2H+. This includes the standard coupled cluster, the complete active space self-consistent field, the internally contacted multi reference configuration interaction, and the newly developed CCSD(T)-F12 methods. For the description of H and N atoms, several basis sets are tested. Then, we incorporate the 3D-PES analytical representations into variational calculations of the rovibrational spectrum of N2H+(X˜1Σ+) up to 7200 cm-1 above the zero point vibrational energy. Our data show that the CCSD(T)-F12/aug-cc-pVTZ approach represents a compromise for good description of the PES and computation cost. This technique is recommended for full dimensional PES generation of atmospheric and astrophysical relevant polyatomic systems. We applied this method to derive the rovibrational spectra of N2H+(X˜1Σ+) and of N2H++(X˜2Σ+). Finally, we discuss the existence of the N2H++(X˜2Σ+) in Titan's atmosphere.

Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO

NASA Astrophysics Data System (ADS)

Alidoust, Nima; Carter, Emily A.

2015-11-01

It has been shown previously that the movement of a hole in nickel oxide is confined to two dimensions, along a single ferromagnetic plane. Such confinement may hamper hole transport when NiO is used as a p-type transparent conductor in various solar energy conversion technologies. Here, we use the small polaron model, along with unrestricted Hartree-Fock and complete active space self-consistent field calculations to show that forming substitutional MxNi1-xO alloys with M = Mg or Zn reduces the barrier for movement of a hole away from the ferromagnetic plane to which it is confined. Such reduction occurs for hole transfer alongside one or two M ions that have been substituted for Ni ions. Furthermore, the Mg and Zn ions do not trap holes on O sites in their vicinity, and NiO's transparency is preserved upon forming the alloys. Thus, forming MxNi1-xO alloys with M = Mg or Zn may enhance NiO's potential as a p-type transparent conducting oxide, by disrupting the two-dimensional confinement of holes in pure NiO.

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

PubMed

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

2016-04-15

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

An ab initio study of the C3(+) cation using multireference methods

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Martin, J. M. L.; Francois, J. P.; Gijbels, R.

1991-01-01

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Primary role of the electrostatic contributions in a rational growth of hysteresis loop in spin-crossover Fe(II) complexes.

PubMed

Kepenekian, Mikaël; Le Guennic, Boris; Robert, Vincent

2009-08-19

We report a comprehensive analysis of the hysteresis behavior in a series of well-characterized spin-crossover Fe(II) materials. On the basis of the available X-ray data and multireference CASSCF (complete active space self-consistent field) calculations, we show that the growth of the hysteresis loop is controlled by electrostatic contributions. These environment effects turn out to be deeply modified as the crystal structure changes along the spin transition. Our theoretical inspection demonstrates the synergy between weak bonds and electrostatic interactions in the growth of hysteresis behavior. Quantitatively, it is suggested that the electrostatic contributions significantly enhance the cooperativity factor while weak bonds are determinant in the structuration of the 3D networks. Our picture does not rely on any parametrization but uses the microscopic information to derive an expression for the cooperativity parameter. The calculated values are in very good agreement with the experimental observations. Such inspection can thus be carried out to anticipate the hysteresis behavior of this intriguing class of materials.

Self-consistent one dimension in space and three dimension in velocity kinetic trajectory simulation model of magnetized plasma-wall transition

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

Chalise, Roshan, E-mail: plasma.roshan@gmail.com; Khanal, Raju

2015-11-15

We have developed a self-consistent 1d3v (one dimension in space and three dimension in velocity) Kinetic Trajectory Simulation (KTS) model, which can be used for modeling various situations of interest and yields results of high accuracy. Exact ion trajectories are followed, to calculate along them the ion distribution function, assuming an arbitrary injection ion distribution. The electrons, on the other hand, are assumed to have a cut-off Maxwellian velocity distribution at injection and their density distribution is obtained analytically. Starting from an initial guess, the potential profile is iterated towards the final time-independent self-consistent state. We have used it tomore » study plasma sheath region formed in presence of an oblique magnetic field. Our results agree well with previous works from other models, and hence, we expect our 1d3v KTS model to provide a basis for the studying of all types of magnetized plasmas, yielding more accurate results.« less

Comparison of the EIA, EETA and ETWA, received in the model GSM TIP, at the self-consistent approach and with use of the model MSIS-90

NASA Astrophysics Data System (ADS)

Klimenko, M. V.; Klimenko, V. V.; Bryukhanov, V. V.

On the basis of the Global Self-consistent model of the thermosphere ionosphere and protonosphere GSM TIP developed in WD IZMIRAN the calculations for the quiet geomagnetic conditions of the equinox in the minimum of solar activity are carried out In the calculations the new block of the computation of electric fields in the ionosphere briefly described in COSPAR2006-A-00108 was used Two variants of calculations are executed with the account only the dynamo field generated by the thermosphere winds - completely self-consistent and with use of the model MSIS-90 for the calculation of the composition and temperature of the neutral atmosphere The results of the calculations are compared among themselves The global distributions of the foF2 the latitude behavior of the N e and T e on the near-midnight meridian at two height levels 233 and 626 km the latitude-altitude sections on the near-midnight meridian of the T e and time developments on UT of zonal component of the thermosphere wind and ion temperature at height sim 300 km and foF2 and h m F2 for three longitudinal chains of stations - Brazil Pacific and Indian in a vicinity of geomagnetic equator COSPAR2006-A-00109 calculated in two variants are submitted It is shown that at the self-consistent approach the maxima of the crests of the equatorial ionization anomaly EIA in the foF2 are shifted concerning calculated with the MSIS aside later evening hours The equatorial electron temperature anomaly EETA is formed in both variants of calculations However at the

Impact of online education on intern behaviour around joint commission national patient safety goals: a randomised trial.

PubMed

Shaw, Tim J; Pernar, Luise I; Peyre, Sarah E; Helfrick, John F; Vogelgesang, Kaitlin R; Graydon-Baker, Erin; Chretien, Yves; Brown, Elizabeth J; Nicholson, James C; Heit, Jeremy J; Co, John Patrick T; Gandhi, Tejal

2012-10-01

To compare the effectiveness of two types of online learning methodologies for improving the patient-safety behaviours mandated in the Joint Commission National Patient Safety Goals (NPSG). This randomised controlled trial was conducted in 2010 at Massachusetts General Hospital and Brigham and Women's Hospital (BWH) in Boston USA. Incoming interns were randomised to either receive an online Spaced Education (SE) programme consisting of cases and questions that reinforce over time, or a programme consisting of an online slide show followed by a quiz (SQ). The outcome measures included NPSG-knowledge improvement, NPSG-compliant behaviours in a simulation scenario, self-reported confidence in safety and quality, programme acceptability and programme relevance. Both online learning programmes improved knowledge retention. On four out of seven survey items measuring satisfaction and self-reported confidence, the proportion of SE interns responding positively was significantly higher (p<0.05) than the fraction of SQ interns. SE interns demonstrated a mean 4.79 (36.6%) NPSG-compliant behaviours (out of 13 total), while SQ interns completed a mean 4.17 (32.0%) (p=0.09). Among those in surgical fields, SE interns demonstrated a mean 5.67 (43.6%) NPSG-compliant behaviours, while SQ interns completed a mean 2.33 (17.9%) (p=0.015). Focus group data indicates that SE was more contextually relevant than SQ, and significantly more engaging. While both online methodologies improved knowledge surrounding the NPSG, SE was more contextually relevant to trainees and was engaging. SE impacted more significantly on both self-reported confidence and the behaviour of surgical residents in a simulated scenario.

Self-consistent analysis of radiation and relativistic electron beam dynamics in a helical wiggler using Lienard-Wiechert fields

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

Tecimer, M.; Elias, L.R.

1995-12-31

Lienard-Wiechert (LW) fields, which are exact solutions of the Wave Equation for a point charge in free space, are employed to formulate a self-consistent treatment of the electron beam dynamics and the evolution of the generated radiation in long undulators. In a relativistic electron beam the internal forces leading to the interaction of the electrons with each other can be computed by means of retarded LW fields. The resulting electron beam dynamics enables us to obtain three dimensional radiation fields starting from an initial incoherent spontaneous emission, without introducing a seed wave at start-up. Based on the formalism employed here,more » both the evolution of the multi-bucket electron phase space dynamics in the beam body as well as edges and the relative slippage of the radiation with respect to the electrons in the considered short bunch are naturally embedded into the simulation model. In this paper, we present electromagnetic radiation studies, including multi-bucket electron phase dynamics and angular distribution of radiation in the time and frequency domain produced by a relativistic short electron beam bunch interacting with a circularly polarized magnetic undulator.« less

Constructions of the self in interaction with the Beck Depression Inventory.

PubMed

Galasinski, Dariusz

2008-10-01

In this article, I am interested in discourses of people completing the Polish version of the Beck Depression Inventory (BDI). I focus upon the negotiation of the spaces for constructing the self opened by the BDI. My corpus consists of transcripts of 50 sessions in which self-reportedly healthy people were asked to ;think aloud' while completing the BDI. I shall demonstrate that in interactions with the ;depression scale', the informants mostly rejected the spaces offered by it. Three strategies of such rejection are discussed: reformulation, recontextualization and an explicit challenge to the categories offered by the BDI. I shall argue that the concerns of lived experience in a particular context, when not subdued by the relationship of power in the situation of medical examination, overrule the frame imposed by the a-contextual questionnaire of sadness. Insight into depression or its intensity offered by ;context-free' psychological or psychiatric instrument, set outside lived experience, is extremely problematic.

Quantum Fluctuations and Thermodynamic Processes in the Presence of Closed Timelike Curves

NASA Astrophysics Data System (ADS)

Tanaka, Tsunefumi

1997-10-01

A closed timelike curve (CTC) is a closed loop in spacetime whose tangent vector is everywhere timelike. A spacetime which contains CTC's will allow time travel. One of these spacetimes is Grant space. It can be constructed from Minkowski space by imposing periodic boundary conditions in spatial directions and making the boundaries move toward each other. If Hawking's chronology protection conjecture is correct, there must be a physical mechanism preventing the formation of CTC's. Currently the most promising candidate for the chronology protection mechanism is the back reaction of the metric to quantum vacuum fluctuations. In this thesis the quantum fluctuations for a massive scalar field, a self-interacting field, and for a field at nonzero temperature are calculated in Grant space. The stress-energy tensor is found to remain finite everywhere in Grant space for the massive scalar field with sufficiently large field mass. Otherwise it diverges on chronology horizons like the stress-energy tensor for a massless scalar field. If CTC's exist they will have profound effects on physical processes. Causality can be protected even in the presence of CTC's if the self-consistency condition is imposed on all processes. Simple classical thermodynamic processes of a box filled with ideal gas in the presence of CTC's are studied. If a system of boxes is closed, its state does not change as it travels through a region of spacetime with CTC's. But if the system is open, the final state will depend on the interaction with the environment. The second law of thermodynamics is shown to hold for both closed and open systems. A similar problem is investigated at a statistical level for a gas consisting of multiple selves of a single particle in a spacetime with CTC's.

Effects of electric field methods on modeling the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics

DOE PAGES

Yu, Yiqun; Jordanova, Vania Koleva; Ridley, Aaron J.; ...

2017-05-10

Here, we report a self-consistent electric field coupling between the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics represented in a kinetic ring current model. This implementation in the model features another self-consistency in addition to its already existing self-consistent magnetic field coupling with plasma. The model is therefore named as Ring current-Atmosphere interaction Model with Self-Consistent magnetic (B) and electric (E) fields, or RAM-SCB-E. With this new model, we explore, by comparing with previously employed empirical Weimer potential, the impact of using self-consistent electric fields on the modeling of storm time global electric potential distribution, plasma sheet particle injection, andmore » the subauroral polarization streams (SAPS) which heavily rely on the coupled interplay between the inner magnetosphere and midlatitude ionosphere. We find the following phenomena in the self-consistent model: (1) The spatially localized enhancement of electric field is produced within 2.5 < L < 4 during geomagnetic active time in the dusk-premidnight sector, with a similar dynamic penetration as found in statistical observations. (2) The electric potential contours show more substantial skewing toward the postmidnight than the Weimer potential, suggesting the resistance on the particles from directly injecting toward the low-L region. (3) The proton flux indeed indicates that the plasma sheet inner boundary at the dusk-premidnight sector is located further away from the Earth than in the Weimer potential, and a “tongue” of low-energy protons extends eastward toward the dawn, leading to the Harang reversal. (4) SAPS are reproduced in the subauroral region, and their magnitude and latitudinal width are in reasonable agreement with data.« less

Effects of electric field methods on modeling the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics

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

Yu, Yiqun; Jordanova, Vania Koleva; Ridley, Aaron J.

Here, we report a self-consistent electric field coupling between the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics represented in a kinetic ring current model. This implementation in the model features another self-consistency in addition to its already existing self-consistent magnetic field coupling with plasma. The model is therefore named as Ring current-Atmosphere interaction Model with Self-Consistent magnetic (B) and electric (E) fields, or RAM-SCB-E. With this new model, we explore, by comparing with previously employed empirical Weimer potential, the impact of using self-consistent electric fields on the modeling of storm time global electric potential distribution, plasma sheet particle injection, andmore » the subauroral polarization streams (SAPS) which heavily rely on the coupled interplay between the inner magnetosphere and midlatitude ionosphere. We find the following phenomena in the self-consistent model: (1) The spatially localized enhancement of electric field is produced within 2.5 < L < 4 during geomagnetic active time in the dusk-premidnight sector, with a similar dynamic penetration as found in statistical observations. (2) The electric potential contours show more substantial skewing toward the postmidnight than the Weimer potential, suggesting the resistance on the particles from directly injecting toward the low-L region. (3) The proton flux indeed indicates that the plasma sheet inner boundary at the dusk-premidnight sector is located further away from the Earth than in the Weimer potential, and a “tongue” of low-energy protons extends eastward toward the dawn, leading to the Harang reversal. (4) SAPS are reproduced in the subauroral region, and their magnitude and latitudinal width are in reasonable agreement with data.« less

Effects of electric field methods on modeling the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics

NASA Astrophysics Data System (ADS)

Yu, Yiqun; Jordanova, Vania K.; Ridley, Aaron J.; Toth, Gabor; Heelis, Roderick

2017-05-01

We report a self-consistent electric field coupling between the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics represented in a kinetic ring current model. This implementation in the model features another self-consistency in addition to its already existing self-consistent magnetic field coupling with plasma. The model is therefore named as Ring current-Atmosphere interaction Model with Self-Consistent magnetic (B) and electric (E) fields, or RAM-SCB-E. With this new model, we explore, by comparing with previously employed empirical Weimer potential, the impact of using self-consistent electric fields on the modeling of storm time global electric potential distribution, plasma sheet particle injection, and the subauroral polarization streams (SAPS) which heavily rely on the coupled interplay between the inner magnetosphere and midlatitude ionosphere. We find the following phenomena in the self-consistent model: (1) The spatially localized enhancement of electric field is produced within 2.5 < L < 4 during geomagnetic active time in the dusk-premidnight sector, with a similar dynamic penetration as found in statistical observations. (2) The electric potential contours show more substantial skewing toward the postmidnight than the Weimer potential, suggesting the resistance on the particles from directly injecting toward the low-L region. (3) The proton flux indeed indicates that the plasma sheet inner boundary at the dusk-premidnight sector is located further away from the Earth than in the Weimer potential, and a "tongue" of low-energy protons extends eastward toward the dawn, leading to the Harang reversal. (4) SAPS are reproduced in the subauroral region, and their magnitude and latitudinal width are in reasonable agreement with data.

An Advanced simulation Code for Modeling Inductive Output Tubes

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

Thuc Bui; R. Lawrence Ives

2012-04-27

During the Phase I program, CCR completed several major building blocks for a 3D large signal, inductive output tube (IOT) code using modern computer language and programming techniques. These included a 3D, Helmholtz, time-harmonic, field solver with a fully functional graphical user interface (GUI), automeshing and adaptivity. Other building blocks included the improved electrostatic Poisson solver with temporal boundary conditions to provide temporal fields for the time-stepping particle pusher as well as the self electric field caused by time-varying space charge. The magnetostatic field solver was also updated to solve for the self magnetic field caused by time changing currentmore » density in the output cavity gap. The goal function to optimize an IOT cavity was also formulated, and the optimization methodologies were investigated.« less

Women bound to be active: differences in long-term physical activity between completers and noncompleters of a book club intervention.

PubMed

Huberty, Jennifer L; Ehlers, Diane; Coleman, Jason; Gao, Yong; Elavsky, Steriani

2013-03-01

Ideal approaches to increasing long-term physical activity (PA) adherence in women remain unclear. This study used a longitudinal mixed-methods approach to 1) determine the effectiveness of an 8-month book club intervention for increasing PA participation and self-worth, and reducing barriers at 1-year followup; and 2) identify reasons why completers and noncompleters did or did not maintain PA. One year after the cessation of Women Bound to be Active (WBA), completers (participated in posttesting; n = 30) and noncompleters (did not participate in posttesting; n = 22) responded to questionnaires and interviews assessing their body mass index (BMI), current PA participation, barriers, and global self-worth. Compared with noncompleters, completers reported decreases in BMI, higher motivation for PA, higher ratio of benefits to barriers, and more consistent PA. Both groups still reported barriers to PA, especially time; however, completers more often reported strategies for overcoming these barriers. Completers more directly discussed the impact of their improved self-worth on their PA participation. In the future, a greater focus on time management and self-regulation strategies should be emphasized in PA interventions, specifically those that focus on women. This may help to prevent program and long-term PA attrition.

Kinetic modeling of Nernst effect in magnetized hohlraums.

PubMed

Joglekar, A S; Ridgers, C P; Kingham, R J; Thomas, A G R

2016-04-01

We present nanosecond time-scale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's law, including Nernst advection of magnetic fields. In addition to showing the prevalence of nonlocal behavior, we demonstrate that effects such as anomalous heat flow are induced by inverse bremsstrahlung heating. We show magnetic field amplification up to a factor of 3 from Nernst compression into the hohlraum wall. The magnetic field is also expelled towards the hohlraum axis due to Nernst advection faster than frozen-in flux would suggest. Nonlocality contributes to the heat flow towards the hohlraum axis and results in an augmented Nernst advection mechanism that is included self-consistently through kinetic modeling.

Exactly solvable quantum cosmologies from two killing field reductions of general relativity

NASA Astrophysics Data System (ADS)

Husain, Viqar; Smolin, Lee

1989-11-01

An exact and, possibly, general solution to the quantum constraints is given for the sector of general relativity containing cosmological solutions with two space-like, commuting, Killing fields. The dynamics of these model space-times, which are known as Gowdy space-times, is formulated in terms of Ashtekar's new variables. The quantization is done by using the recently introduced self-dual and loop representations. On the classical phase space we find four explicit physical observables, or constants of motion, which generate a GL(2) symmetry group on the space of solutions. In the loop representations we find that a complete description of the physical state space, consisting of the simultaneous solutions to all of the constraints, is given in terms of the equivalence classes, under Diff(S1), of a pair of densities on the circle. These play the same role that the link classes play in the loop representation solution to the full 3+1 theory. An infinite dimensional algebra of physical observables is found on the physical state space, which is a GL(2) loop algebra. In addition, by freezing the local degrees of freedom of the model, we find a finite dimensional quantum system which describes a set of degenerate quantum cosmologies on T3 in which the length of one of the S1's has gone to zero, while the area of the remaining S1×S1 is quantized in units of the Planck area. The quantum kinematics of this sector of the model is identical to that of a one-plaquette SU(2) lattice gauge theory.

The collective gyration of a heavy ion cloud in a magnetized plasma

NASA Technical Reports Server (NTRS)

Brenning, N.; Swenson, C.; Kelley, M. C.; Providakes, J.; Torbert, R.

1990-01-01

In both the ionospheric barium injection experiments CRIT 1 and CRIT 2, a long duration oscillation was seen with a frequency close to the gyro frequency of barium and a time duration of about one second. A model for the phenomena which was proposed for the CRIT 1 experiment is compared to the results from CRIT 2 which made a much more complete set of measurements. The model follows the motion of a low Beta ion cloud through a larger ambient plasma. The internal field of the model is close to antiparallel to the injection direction v sub i but slightly tilted towards the self polarization direction E sub p = -V sub i by B. As the ions move across the magnetic field, the space charge is continuously neutralized by magnetic field aligned electron currents from the ambient ionosphere, drawn by the divergence in the perpendicular electric field. These currents give a perturbation of the magnetic field related to the electric field perturbation by Delta E/Delta B approximately equal to V sub A. The model predictions agree quite well with the observed vector directions, field strengths, and decay times of the electric and magnetic fields in CRIT 2. The possibility to extend the model to the active region, where the ions are produces in this type of self-ionizing injection experiments, is discussed.

Turbulent MHD transport coefficients - An attempt at self-consistency

NASA Technical Reports Server (NTRS)

Chen, H.; Montgomery, D.

1987-01-01

In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

NASA Technical Reports Server (NTRS)

Schlosser, H.

1981-01-01

The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

Self-Efficacy Scale for Weight Loss among Multi-Ethnic Women of Lower Income: A Psychometric Evaluation

ERIC Educational Resources Information Center

Latimer, Lara; Walker, Lorraine O.; Kim, Sunghun; Pasch, Keryn E.; Sterling, Bobbie Sue

2011-01-01

Objective: This study examined test-retest reliability, internal consistency, and construct and predictive validity of the Physical Activity and Nutrition Self-Efficacy (PANSE) scale, an 11-item instrument to assess weight-loss self-efficacy among postpartum women of lower income. Methods: Seventy-one women completed the PANSE scale and…

Teaching Strategies for Personality Assessment at the Undergraduate Level.

PubMed

Roche, Michael J; Jacobson, Nicholas C; Roche, Carley A

2017-01-01

Personality assessment is a crucial component of clinical practice, and the training and proficiency criteria to develop competence are complex and multifaceted. Like many advanced topics, the field of personality assessment would benefit from early exposure in undergraduate classroom settings. This research evaluates how an undergraduate personality course can be enhanced through 2 enrichment activities (self-assessments and a personality project). Students completed several self-assessments of their personality and wrote a comprehensive and integrative personality assessment about themselves. Results demonstrated that these activities increased interest in personality assessment, deepened understanding of course material, and promoted student growth and self-exploration. We discuss the benefits of these enrichment activities for the student, instructor, and field of personality science.

Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

NASA Astrophysics Data System (ADS)

Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue

2018-05-01

This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.

PubMed

Bao, Jie J; Gagliardi, Laura; Truhlar, Donald G

2017-11-15

Multiconfiguration pair-density functional theory (MC-PDFT) is a post multiconfiguration self-consistent field (MCSCF) method with similar performance to complete active space second-order perturbation theory (CASPT2) but with greater computational efficiency. Cyano radical (CN) is a molecule whose spectrum is well established from experiments and whose excitation energies have been used as a testing ground for theoretical methods to treat excited states of open-shell systems, which are harder and much less studied than excitation energies of closed-shell singlets. In the present work, we studied the adiabatic excitation energies of CN with MC-PDFT. Then we compared this multireference (MR) method to some single-reference (SR) methods, including time-dependent density functional theory (TDDFT) and completely renormalized equation-of-motion coupled-cluster theory with singles, doubles and noniterative triples [CR-EOM-CCSD(T)]; we also compared to some other MR methods, including configuration interaction singles and doubles (MR-CISD) and multistate CASPT2 (MS-CASPT2). Through a comparison between SR and MR methods, we achieved a better appreciation of the need to use MR methods to accurately describe higher excited states, and we found that among the MR methods, MC-PDFT stands out for its accuracy for the first four states out of the five doublet states studied this paper; this shows its efficiency for calculating doublet excited states.

The Nonlinear Coupling of Alfven and Lower Hybrid Waves in Space Plasma

NASA Technical Reports Server (NTRS)

Khazanov, George V.

2004-01-01

Space plasmas support a wide variety of waves, and wave-particle interactions as well as wave-wave interactions which are of crucial importance to magnetospheric and ionospheric plasma behavior. The excitation of lower hybrid waves (LHWs) in particular is a widely discussed mechanism of interaction between plasma species in space and is one of the unresolved questions of magnetospheric multi-ion plasmas. It is demonstrated that large-amplitude Alfven waves may generate LHWs in the auroral zone and ring current region and in some cases (particularly in the inner magnetosphere) this serves as the Alfven wave saturation mechanism. We present several examples of observational data which illustrate that the proposed mechanism is a plausible candidate to explain certain classes of LHW generation events in the ionosphere and magnetosphere and demonstrate electron and ion energization involving these processes. We discuss the morphology dynamics and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7 1998 storm period on the global scale. The LHWs were calculated based on a newly developed self-consistent model (Khazanov et. al. 2002) that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

Dynamics of Charged Particles in an Adiabatic Thermal Beam Equilibrium

NASA Astrophysics Data System (ADS)

Chen, Chiping; Wei, Haofei

2010-11-01

Charged-particle motion is studied in the self-electric and self-magnetic fields of a well-matched, intense charged-particle beam and an applied periodic solenoidal magnetic focusing field. The beam is assumed to be in a state of adiabatic thermal equilibrium. The phase space is analyzed and compared with that of the well-known Kapchinskij-Vladimirskij (KV)-type beam equilibrium. It is found that the widths of nonlinear resonances in the adiabatic thermal beam equilibrium are narrower than those in the KV-type beam equilibrium. Numerical evidence is presented, indicating almost complete elimination of chaotic particle motion in the adiabatic thermal beam equilibrium.

Brief report: Performing on the stage, the field, or both? Australian adolescent extracurricular activity participation and self-concept.

PubMed

Blomfield, Corey J; Barber, Bonnie L

2009-06-01

The relationship between Australian adolescents' participation in extracurricular activities and their self-concepts was investigated. A total of 1489 adolescents (56% female; mean age 13.8 years) completed measures of social self-concept, academic self-concept, and general self-worth, and reported on their extracurricular activity participation. In general, participation in any type of extracurricular activity was associated with a higher social and academic self-concept, and general self-worth, compared to no participation. Adolescents who participated in both sports and non-sports also reported a more positive social self-concept and general self-worth, compared to those who only participated in one of the activity types. This research provides support for extracurricular activities as a context facilitative of positive self-concept, and demonstrates the importance of a mixed participation profile for an adolescent's self-concept.

A generalized semikinetic (GSK) model for mesoscale auroral plasma transport

NASA Astrophysics Data System (ADS)

Brown, David Gillespie

1993-12-01

The auroral region of the Earth's ionosphere-magnetosphere system is a complex and active part of the Earth's environment. In order to study the transport of ionospheric plasma in this region, we have developed a generalized semikinetic (GSK) model which combines the tracking of ionospheric ion gyrocenters (between stochastic impulses from waves), with a generalized fluid treatment of ionospheric electrons and Liouville mapping of magnetospheric plasma components. This model has been used to simulate the effects of 'self-consistent' heating ('self consistent' in the sense that heating occurs only where the modelled plasma is unstable) due to the current-driven ion cyclotron instability in the return current regions. Our results include generation of 'conics' whose wings are drawn in towards the upsilon(parallel)-axis at higher energies (such distributions were subsequently found in recent studies of DE-1 data for this region) and an alternative formation mechanism for toroidal (or 'ring'-shaped) ion velocity-space distributions. We also present results illustrating the effects of combining large scale electric fields (generated by anisotropic magnetospheric plasma distributions) with wave heating by a presumed distribution of wave spectra. In the presence of an upwards electric field the addition of wave heating increases the density of the O(sup +) 'beam' ('ion feeder' effect), while a downwards hot plasma-induced electric field increases the time which ions spend within the heating region ('pressure cooker' effect), resulting in greater ion energization.

Self-Consistent Magnetosphere-Ionosphere Coupling and Associated Plasma Energization Processes

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Six, N. Frank (Technical Monitor)

2002-01-01

Magnetosphere-Ionosphere (MI) coupling and associated with this process electron and ion energization processes have interested scientists for decades and, in spite of experimental and theoretical research efforts, are still ones of the least well known dynamic processes in space plasma physics. The reason for this is that the numerous physical processes associated with MI coupling occur over multiple spatial lengths and temporal scales. One typical example of MI coupling is large scale ring current (RC) electrodynamic coupling that includes calculation of the magnetospheric electric field that is consistent with the ring current (RC) distribution. A general scheme for numerical simulation of such large-scale magnetosphere-ionosphere coupling processes has been presented earlier in many works. The mathematical formulation of these models are based on "modified frozen-in flux theorem" for an ensemble of adiabatically drifting particles in the magnetosphere. By tracking the flow of particles through the inner magnetosphere, the bounce-averaged phase space density of the hot ions and electrons can be reconstructed and the magnetospheric electric field can be calculated such that it is consistent with the particle distribution in the magnetosphere. The new a self-consistent ring current model has been developed that couples electron and ion magnetospheric dynamics with calculation of electric field. Two new features were taken into account in addition to the RC ions, we solve an electron kinetic equation in our model, self-consistently including these results in the solution. Second, using different analytical relationships, we calculate the height integrated ionospheric conductances as the function of precipitated high energy magnetospheric electrons and ions as produced by our model. This results in fundamental changes to the electric potential pattern in the inner magnetosphere, with a smaller Alfven boundary than previous potential formulations would predict but one consistent with recent satellite observations. This leads to deeper penetration of the plasma sheet ions and electrons into the inner magnetosphere and more effective ring current ions and electron energization.

Gravitational Mechanisms to Self-Tune the Cosmological Constant: Obstructions and Ways Forward

NASA Astrophysics Data System (ADS)

Niedermann, Florian; Padilla, Antonio

2017-12-01

Gravitational models of self-tuning are those in which vacuum energy has no observable effect on spacetime curvature, even though it is a priori unsuppressed below the cutoff. We complement Weinberg's no-go theorem by studying field-theoretic completions of self-adjustment allowing for broken translations as well as other generalizations, and identify new obstructions. Our analysis uses a very general Källén-Lehmann spectral representation of the exchange amplitude for conserved sources of energy-momentum and exploits unitarity and Lorentz invariance to show that a transition from self-tuning of long wavelength sources to near general relativity (GR) on shorter scales is generically not possible. We search for novel ways around our obstructions and highlight two interesting possibilities. The first is an example of a unitary field configuration on anti-de Sitter space with the desired transition from self-tuning to GR. A second example is motivated by vacuum energy sequestering.

Impact of online education on intern behaviour around Joint Commission National Patient Safety Goals: A randomised trial

PubMed Central

TJ, Shaw; LIM, Pernar; SE, Peyre; JF, Helfrick; K, Vogelgesang; E, Graydon-Baker; Y, Chretien; EJ, Brown; J, Nicholson; JJ, Heit; JP, Co; TK, Gandhi

2014-01-01

Purpose To compare the effectiveness of 2 types of online learning methodologies for improving the patient-safety behaviours mandated in the Joint Commission National Patient Safety Goals (NPSG). Methods This randomized controlled trial was conducted in 2010 at Massachusetts General Hospital (MGH) and Brigham & Women’s Hospital (BWH) in Boston USA. Incoming interns were randomised to either receive an online Spaced Education program (SE) consisting of cases and questions that reinforce over time, or a program consisting of an online slide show followed by a quiz (SQ). The outcome measures included NPSG-knowledge improvement, NPSG-compliant behaviors in a simulation scenario, self reported confidence in safety and quality, program acceptability and program relevance. Results Both online learning programs improved knowledge retention. On four out of seven survey items measuring satisfaction and self reported confidence, the proportion of SE interns responding positively was significantly higher (p<0.05) than the fraction of SQ interns. SE interns demonstrated a mean 4.79 (36.6%) NPSG-compliant behaviors (out of 13 total), while SQ interns completed a mean 4.17 (32.0%) (p=0.09). Among those in surgical fields, SE interns demonstrated a mean 5.67 (43.6%) NPSG-compliant behaviors, while SQ interns completed a mean 2.33 (17.9%) (p=0.015). Focus group data indicates that SE was more contextually relevant than SQ and significantly more engaging. Conclusion While both online methodologies improved knowledge surrounding the NPSG, SE was more contextually relevant to trainees and engaging. SE impacted more significantly on both self reported confidence and the behaviour of surgical residents in a simulated scenario. PMID:22706930

An explanation of the very low fluorescence and phosphorescence in pyridine: a CASSCF/CASMP2 study

NASA Astrophysics Data System (ADS)

Varras, Panayiotis C.; Gritzapis, Panagiotis S.; Fylaktakidou, Konstantina C.

2018-01-01

In this work, we applied the multiconfigurational complete active space self-consistent field method and the multiconfigurational second-order perturbation theory CASMP2 to study the fundamental excited states of pyridine and its possible photophysical and photochemical transformations. Our calculations, which are in agreement with the experimental results corresponding to excitations around the 0-0 transition, showed that the very low experimentally observed fluorescence of pyridine is due to the presence of two almost isoenergetic crossings, one of triple character, S1/T1/S0 and the other of S1/S0 character. Both crossings are below the minimum of S1(nπ*) and have a common transition state (S1(TS)) with a very low energy barrier (1.85 kcal/mol or 0.08 eV at the CASMP2 level of theory) separating them. A third triple crossing of the type S1/T1/S0 lying lower with respect to the other two elucidates the observed T1→S0 radiationless transition. This explains not only pyridine's very low fluorescence and phosphorescence but also its almost negligible photochemistry, showing that photophysics is the prevalent process in this molecule.

Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

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

Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan

Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, themore » rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.« less

Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances.

PubMed

Spata, Vincent A; Carter, Emily A

2018-04-24

Nanoparticles synthesized from plasmonic metals can absorb low-energy light, producing an oscillation/excitation of their valence electron density that can be utilized in chemical conversions. For example, heterogeneous photocatalysis can be achieved within heterometallic antenna-reactor complexes (HMARCs), by coupling a reactive center at which a chemical reaction occurs to a plasmonic nanoparticle that acts as a light-absorbing antenna. For example, HMARCs composed of aluminum antennae and palladium (Pd) reactive centers have been demonstrated recently to catalyze selective hydrogenation of acetylene to ethylene. Here, we explore within a theoretical framework the rate-limiting step of hydrogen photodesorption from a Pd surface-crucial to achieving partial rather than full hydrogenation of acetylene-to understand the mechanism behind the photodesorption process within the HMARC assembly. To properly describe electronic excited states of the metal-molecule system, we employ embedded complete active space self-consistent field and n-electron valence state perturbation theory to second order within density functional embedding theory. The results of these calculations reveal that the photodesorption mechanism does not create a frequently invoked transient negative ion species but instead enhances population of available excited-state, low-barrier pathways that exhibit negligible charge-transfer character.

Bonding and structure of copper nitrenes.

PubMed

Cundari, Thomas R; Dinescu, Adriana; Kazi, Abul B

2008-11-03

Copper nitrenes are of interest as intermediates in the catalytic aziridination of olefins and the amination of C-H bonds. However, despite advances in the isolation and study of late-transition-metal multiply bonded complexes, a bona fide structurally characterized example of a terminal copper nitrene has, to our knowledge, not been reported. In anticipation of such a report, terminal copper nitrenes are studied from a computational perspective. The nitrene complexes studied here are of the form (beta-diketiminate)Cu(NPh). Density functional theory (DFT), complete active space self-consistent-field (CASSCF) electronic structure techniques, and hybrid quantum mechanical/molecular mechanical (QM/MM) methods are employed to study such species. While DFT methods indicate that a triplet (S = 1) is the ground state, CASSCF calculations indicate that a singlet (S = 0) is the ground state, with only a small energy gap between the singlet and triplet. Moreover, the ground-state (open-shell) singlet copper nitrene is found to be highly multiconfigurational (i.e., biradical) and to possess a bent geometry about the nitrene nitrogen, contrasting with the linear nitrene geometry of the triplet copper nitrenes. CASSCF calculations also reveal the existence of a closed-shell singlet state with some degree of multiple bonding character for the copper-nitrene bond.

Self-consistent inclusion of space-charge in the traveling wave tube

NASA Technical Reports Server (NTRS)

Freeman, Jon C.

1987-01-01

It is shown how the complete field of the electron beam may be incorporated into the transmission line model theory of the traveling wave tube (TWT). The fact that the longitudinal component of the field due to the bunched beam is not used when formulating the beam-to-circuit coupling equation is not well-known. The fundamental partial differential equation for the traveling wave field is developed and compared with the older (now standard) one. The equation can be solved numerically using the same algorithms, but now the coefficients can be updated continuously as the calculation proceeds down the tube. The coefficients in the older equations are primarily derived from preliminary measurements and some trial and error. The newer coefficients can be found by a recursive method, since each has a well defined physical interpretation and can be calculated once a reasonable first trial solution is postulated. The results of the new expression were compared with those of the older forms, as well as to a field theory model to show the ease in which a reasonable fit to the field prediction is obtained. A complete summary of the existing transmission line modeling of the TWT is given to explain the somewhat vague ideas and techniques in the general area of drifting carrier-traveling circuit wave interactions. The basic assumptions and inconsistencies of the existing theory and areas of confusion in the general literature are examined and hopefully cleared up.

Drop Tower tests in preparation of a Tethered Electromagnetic Docking space demonstration

NASA Astrophysics Data System (ADS)

Olivieri, Lorenzo; Francesconi, Alessandro; Antonello, Andrea; Bettiol, Laura; Branz, Francesco; Duzzi, Matteo; Mantellato, Riccardo; Sansone, Francesco; Savioli, Livia

2016-07-01

A group of students of the University of Padova is recently developing some technologies to implement a Tethered Electromagnetic Docking (TED) experiment, a novel system for close rendezvous and mating manoeuvres between two spacecraft, consisting in a small tethered probe ejected by the chaser and magnetically guided by a receiving electromagnet mounted on the target. Because of the generated magnetic field, automatic self-alignment and mating are possible; then, as the tether is rewinded, the chaser is able to dock with the target. This concept allows to simplify standard docking procedures, thanks to the reduction of proximity navigation and guidance requirements, as well as consequent fuel reduction. Other interesting applications are expected, from active debris removal to space tugging; in particular, the utilization of the tethered connection for detumbling operations is considered. The realization of a space demonstrator requires a preliminary verification of the critical technologies employed in TED, in particular the magnetic guidance and the probe deploy and retrieve; in the framework of ESA "Drop your Thesis!" 2014 and 2016 campaigns the experiments FELDs (Flexible Electromagnetic Leash Docking system) and STAR (System for Tether Automatic Retrieval) have been focused on the test of such critical elements in the relevant microgravity environment of ZARM Drop Tower in Bremen. In particular, FELDs consisted in a simplified model of TED with a magnetic target interface, a passive tethered probe and its launch system: the experiment allowed to assess the passive self-alignment of the probe with respect to the target and to study the effect of friction between the tether and the release system. Similarly, STAR is investigating the tether actively controlled deployment and retrieval, with the experiment campaign planned on November 2016. In addition, another microgravity experiment is in preparation for the investigation of active magnetic navigation: PACMAN (Position and Attitude Control with MAgnetic Navigation) will consist in a CubeSat-sized spacecraft mock-up using on-board actively-controlled electromagnetic coils for guidance This paper describes the TED concept and presents the evaluation its performances with respect to standard docking procedure. The roadmap in TED development is then introduced, focusing on the importance of microgravity tests in the assessment of its critical technologies and discussing the influence of the collected data on the design drivers of the proposed space demonstrator.

Particle-In-Cell Simulations of the Solar Wind Interaction with Lunar Crustal Magnetic Anomalies: Magnetic Cusp Regions

NASA Technical Reports Server (NTRS)

Poppe, A. R.; Halekas, J. S.; Delory, G. T.; Farrell, W. M.

2012-01-01

As the solar wind is incident upon the lunar surface, it will occasionally encounter lunar crustal remanent magnetic fields. These magnetic fields are small-scale, highly non-dipolar, have strengths up to hundreds of nanotesla, and typically interact with the solar wind in a kinetic fashion. Simulations, theoretical analyses, and spacecraft observations have shown that crustal fields can reflect solar wind protons via a combination of magnetic and electrostatic reflection; however, analyses of surface properties have suggested that protons may still access the lunar surface in the cusp regions of crustal magnetic fields. In this first report from a planned series of studies, we use a 1 1/2-dimensional, electrostatic particle-in-cell code to model the self-consistent interaction between the solar wind, the cusp regions of lunar crustal remanent magnetic fields, and the lunar surface. We describe the self-consistent electrostatic environment within crustal cusp regions and discuss the implications of this work for the role that crustal fields may play regulating space weathering of the lunar surface via proton bombardment.

Finite-element 3D simulation tools for high-current relativistic electron beams

NASA Astrophysics Data System (ADS)

Humphries, Stanley; Ekdahl, Carl

2002-08-01

The DARHT second-axis injector is a challenge for computer simulations. Electrons are subject to strong beam-generated forces. The fields are fully three-dimensional and accurate calculations at surfaces are critical. We describe methods applied in OmniTrak, a 3D finite-element code suite that can address DARHT and the full range of charged-particle devices. The system handles mesh generation, electrostatics, magnetostatics and self-consistent particle orbits. The MetaMesh program generates meshes of conformal hexahedrons to fit any user geometry. The code has the unique ability to create structured conformal meshes with cubic logic. Organized meshes offer advantages in speed and memory utilization in the orbit and field solutions. OmniTrak is a versatile charged-particle code that handles 3D electric and magnetic field solutions on independent meshes. The program can update both 3D field solutions from the calculated beam space-charge and current-density. We shall describe numerical methods for orbit tracking on a hexahedron mesh. Topics include: 1) identification of elements along the particle trajectory, 2) fast searches and adaptive field calculations, 3) interpolation methods to terminate orbits on material surfaces, 4) automatic particle generation on multiple emission surfaces to model space-charge-limited emission and field emission, 5) flexible Child law algorithms, 6) implementation of the dual potential model for 3D magnetostatics, and 7) assignment of charge and current from model particle orbits for self-consistent fields.

Electron acceleration in combined intense laser fields and self-consistent quasistatic fields in plasma

NASA Astrophysics Data System (ADS)

Qiao, Bin; He, X. T.; Zhu, Shao-ping; Zheng, C. Y.

2005-08-01

The acceleration of plasma electron in intense laser-plasma interaction is investigated analytically and numerically, where the conjunct effect of laser fields and self-consistent spontaneous fields (including quasistatic electric field Esl, azimuthal quasistatic magnetic field Bsθ and the axial one Bsz) is completely considered for the first time. An analytical relativistic electron fluid model using test-particle method has been developed to give an explicit analysis about the effects of each quasistatic fields. The ponderomotive accelerating and scattering effects on electrons are partly offset by Esl, furthermore, Bsθ pinches and Bsz collimates electrons along the laser axis. The dependences of energy gain and scattering angle of electron on its initial radial position, plasma density, and laser intensity are, respectively, studied. The qualities of the relativistic electron beam (REB), such as energy spread, beam divergence, and emitting (scattering) angle, generated by both circularly polarized (CP) and linearly polarized (LP) lasers are studied. Results show CP laser is of clear advantage comparing to LP laser for it can generate a better REB in collimation and stabilization.

Cognitive and personality factors in the regular practice of martial arts.

PubMed

Fabio, Rosa A; Towey, Giulia E

2018-06-01

The effects of regular practice of martial arts is considered controversial and studies in this field limited their attention to singular psychological benefits. The aim of this study is to examine the relationship between the regular practice of martial arts and cognitive and personality factors, such as: attention, creativity and school performance, together with, self-esteem, self-efficacy and aggression. The design consists in a factorial design with two independent variables (groups and age levels) and seven dependent variables (attention, creativity, intelligence, school performance, self-esteem, self-efficacy and aggression). Seventy-six people practicing martial arts were compared with a control group (70 participants) not involved in any martial arts training. Martial artists were divided into groups of three levels of experience: beginners, intermediate and experts. Each completed a battery of tests that measured all the cognitive and personality factors. Martial artists presented a better performance in the attentional and creativity tests. All the personality factors analyzed presented a significant difference between the two groups, resulting in higher levels of self-esteem and self-efficacy, and a decrease of aggressiveness. Regular practice of martial arts can influence many functional aspects, leading to positive effects on both personality and cognitive factors, with implications in psychological well-being, and in the educational field. The results were discussed with reference to theories claiming that regular activity has a differential positive effect on some aspects of cognition.

Train Like an Astronaut Educational Outreach

NASA Technical Reports Server (NTRS)

Garcia, Yamil L.; Lloyd, Charles; Reeves, Katherine M.; Abadie, Laurie J.

2012-01-01

In an effort to reduce the incidence of childhood obesity, the National Aeronautics and Space Administration (NASA), capitalizing on the theme of human spaceflight developed two educational outreach programs for children ages 8-12. To motivate young "fit explorers," the Train Like an Astronaut National (TLA) program and the Mission X: Train Like an Astronaut International Fitness Challenge (MX) were created. Based on the astronauts' physical training, these programs consist of activities developed by educators and experts in the areas of space life sciences and fitness. These Activities address components of physical fitness. The educational content hopes to promote students to pursue careers in science, technology, engineering, and math (STEM) fields. At the national level, in partnership with First Lady Michelle Obama's Let?s Move! Initiative, the TLA program consists of 10 physical and 2 educational activities. The program encourages families, schools, and communities to work collaboratively in order to reinforce in children and their families the importance of healthy lifestyle habits In contrast, the MX challenge is a cooperative outreach program involving numerous space agencies and other international partner institutions. During the six-week period, teams of students from around the world are challenged to improve their physical fitness and collectively accumulate points by completing 18 core activities. During the 2011 pilot year, a t otal of 137 teams and more than 4,000 students from 12 countries participated in the event. MX will be implemented within 24 countries during the 2012 challenge. It is projected that 7,000 children will "train like an astronaut".

Photodissociation dynamics of CH{sub 3}C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

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

Xia, Shu-Hua; Liu, Xiang-Yang; Fang, Qiu

2015-11-21

In this work, we have first employed the combined quantum mechanics/molecular mechanics (QM/MM) method to study the photodissociation mechanism of thioacetic acid CH{sub 3}C(O)SH in the S{sub 1}, T{sub 1}, and S{sub 0} states in argon matrix. CH{sub 3}C(O)SH is treated quantum mechanically using the complete active space self-consistent field and complete active space second-order perturbation theory methods; argon matrix is described classically using Lennard-Jones potentials. We find that the C-S bond fission is predominant due to its small barriers of ca. 3.0 and 1.0 kcal/mol in the S{sub 1} and T{sub 1} states. It completely suppresses the nearby C—Cmore » bond fission. After the bond fission, the S{sub 1} radical pair of CH{sub 3}CO and SH can decay to the S{sub 0} and T{sub 1} states via internal conversion and intersystem crossing, respectively. In the S{sub 0} state, the radical pair can either recombine to form CH{sub 3}C(O)SH or proceed to form molecular products of CH{sub 2}CO and H{sub 2}S. We have further employed our recently developed QM/MM generalized trajectory-based surface-hopping method to simulate the photodissociation dynamics of CH{sub 3}C(O)SH. In 1 ps dynamics simulation, 56% trajectories stay at the Franck-Condon region; the S{sub 1} C—S bond fission takes place in the remaining 44% trajectories. Among all nonadiabatic transitions, the S{sub 1} → S{sub 0} internal conversion is major (55%) but the S{sub 1} → T{sub 1} intersystem crossing is still comparable and cannot be ignored, which accounts for 28%. Finally, we have found a radical channel generating the molecular products of CH{sub 2}CO and H{sub 2}S, which is complementary to the concerted molecular channel. The present work sets the stage for simulating photodissociation dynamics of similar thio-carbonyl systems in matrix.« less

Self-consistent multidimensional electron kinetic model for inductively coupled plasma sources

NASA Astrophysics Data System (ADS)

Dai, Fa Foster

Inductively coupled plasma (ICP) sources have received increasing interest in microelectronics fabrication and lighting industry. In 2-D configuration space (r, z) and 2-D velocity domain (νθ,νz), a self- consistent electron kinetic analytic model is developed for various ICP sources. The electromagnetic (EM) model is established based on modal analysis, while the kinetic analysis gives the perturbed Maxwellian distribution of electrons by solving Boltzmann-Vlasov equation. The self- consistent algorithm combines the EM model and the kinetic analysis by updating their results consistently until the solution converges. The closed-form solutions in the analytical model provide rigorous and fast computing for the EM fields and the electron kinetic behavior. The kinetic analysis shows that the RF energy in an ICP source is extracted by a collisionless dissipation mechanism, if the electron thermovelocity is close to the RF phase velocities. A criterion for collisionless damping is thus given based on the analytic solutions. To achieve uniformly distributed plasma for plasma processing, we propose a novel discharge structure with both planar and vertical coil excitations. The theoretical results demonstrate improved uniformity for the excited azimuthal E-field in the chamber. Non-monotonic spatial decay in electric field and space current distributions was recently observed in weakly- collisional plasmas. The anomalous skin effect is found to be responsible for this phenomenon. The proposed model successfully models the non-monotonic spatial decay effect and achieves good agreements with the measurements for different applied RF powers. The proposed analytical model is compared with other theoretical models and different experimental measurements. The developed model is also applied to two kinds of ICP discharges used for electrodeless light sources. One structure uses a vertical internal coil antenna to excite plasmas and another has a metal shield to prevent the electromagnetic radiation. The theoretical results delivered by the proposed model agree quite well with the experimental measurements in many aspects. Therefore, the proposed self-consistent model provides an efficient and reliable means for designing ICP sources in various applications such as VLSI fabrication and electrodeless light sources.

The Effect of Active Creation on Psychological Health: A Feasibility Study on (Therapeutic) Mechanisms

PubMed Central

Lange, Gudrun; Leonhart, Rainer; Gruber, Harald

2018-01-01

Creation is an important part of many interventions in creative arts therapies (art, music, dance, and drama therapy). This active part of art-making in arts therapies has not yet been closely investigated. The present study commits to this field of research using a mixed-methods design to investigate the effects of active creation on health-related psychological outcomes. In an artistic inquiry within an experimental design, N = 44 participants engaged in active art-making for eight minutes in the presence of the researcher (first author) with a choice of artistic materials: paper and colors for drawing and writing, musical instruments, space for moving or performing. Before and after the creation, participants completed a well-being, a self-efficacy and an experience of creation scale, and in addition found their own words to express the experiences during the activity. We hypothesized that the experience of empowerment, freedom, impact, and creativity (Experience of Creation Scale) mediates the positive effect of active creation on the outcomes of self-efficacy and well-being, and evaluated this assumption with a mediation analysis. Results suggest that the effect of active creation on both self-efficacy and well-being is significantly mediated by the Experience of Creation Scale. This article focuses on the quantitative side of the investigation. During the process, qualitative and quantitative results were triangulated for a more valid evaluation and jointly contribute to the emerging theory frame of embodied aesthetics. PMID:29439541

The Effect of Active Creation on Psychological Health: A Feasibility Study on (Therapeutic) Mechanisms.

PubMed

Lange, Gudrun; Leonhart, Rainer; Gruber, Harald; Koch, Sabine C

2018-02-12

Creation is an important part of many interventions in creative arts therapies (art, music, dance, and drama therapy). This active part of art-making in arts therapies has not yet been closely investigated. The present study commits to this field of research using a mixed-methods design to investigate the effects of active creation on health-related psychological outcomes. In an artistic inquiry within an experimental design, N = 44 participants engaged in active art-making for eight minutes in the presence of the researcher (first author) with a choice of artistic materials: paper and colors for drawing and writing, musical instruments, space for moving or performing. Before and after the creation, participants completed a well-being, a self-efficacy and an experience of creation scale, and in addition found their own words to express the experiences during the activity. We hypothesized that the experience of empowerment, freedom, impact, and creativity (Experience of Creation Scale) mediates the positive effect of active creation on the outcomes of self-efficacy and well-being, and evaluated this assumption with a mediation analysis. Results suggest that the effect of active creation on both self-efficacy and well-being is significantly mediated by the Experience of Creation Scale. This article focuses on the quantitative side of the investigation. During the process, qualitative and quantitative results were triangulated for a more valid evaluation and jointly contribute to the emerging theory frame of embodied aesthetics.

Aeronautics and Space Report of the President: Fiscal Year 2005 Activities

NASA Technical Reports Server (NTRS)

2007-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1 , 2004, through September 30, 2005.

Aeronautics and Space Report of the President: Fiscal Year 2001 Activities

NASA Technical Reports Server (NTRS)

2001-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a 'comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year.' In recent years the reports have been prepared on a fiscal-year basis consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2000, through September 30, 2001.

Aeronautics and Space Report of the President: Fiscal Year 1999 Activities

NASA Technical Reports Server (NTRS)

1999-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 1998, through September 30, 1999.

Aeronautics and Space Report of the President: Fiscal Year 2003 Activities

NASA Technical Reports Server (NTRS)

2003-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year. In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2002, through September 30, 2003.

Aeronautics and Space Report of the President: Fiscal Year 2000 Activities

NASA Technical Reports Server (NTRS)

2000-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 1999, through September 30, 2000.

Aeronautics and Space Report of the President: Fiscal Year 2007 Activities

NASA Technical Reports Server (NTRS)

2009-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2006, through September 30, 2007.

Aeronautics and Space Report of the President - Fiscal Year 2008 Activities

NASA Technical Reports Server (NTRS)

2009-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2007, through September 30, 2008.

Aeronautics and Space Report of the President - Fiscal Year 2010 Activities

NASA Technical Reports Server (NTRS)

2011-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2009, through September 30, 2010.

Vicinal fluorine-fluorine coupling constants: Fourier analysis.

PubMed

San Fabián, J; Westra Hoekzema, A J A

2004-10-01

Stereochemical dependences of vicinal fluorine-fluorine nuclear magnetic resonance coupling constants (3JFF) have been studied with the multiconfigurational self-consistent field in the restricted active space approach, with the second-order polarization propagator approximation (SOPPA), and with density functional theory. The SOPPA results show the best overall agreement with experimental couplings. The relationship with the dihedral angle between the coupled fluorines has been studied by Fourier analysis, the result is very different from that of proton-proton couplings. The Fourier coefficients do not resemble those of a typical Karplus equation. The four nonrelativistic contributions to the coupling constants of 1,2-difluoroethane configurations have been studied separately showing that up to six Fourier coefficients are required to reproduce the calculated values satisfactorily. Comparison with Fourier coefficients for matching hydrogen fluoride dimer configurations suggests that the higher order Fourier coefficients (Cn> or =3) originate mainly from through-space Fermi contact interaction. The through-space interaction is the main reason 3JFF do not follow the Karplus equation. (c) 2004 American Institute of Physics

Vicinal fluorine-fluorine coupling constants: Fourier analysis

NASA Astrophysics Data System (ADS)

San Fabián, J.; Westra Hoekzema, A. J. A.

2004-10-01

Stereochemical dependences of vicinal fluorine-fluorine nuclear magnetic resonance coupling constants (3JFF) have been studied with the multiconfigurational self-consistent field in the restricted active space approach, with the second-order polarization propagator approximation (SOPPA), and with density functional theory. The SOPPA results show the best overall agreement with experimental couplings. The relationship with the dihedral angle between the coupled fluorines has been studied by Fourier analysis, the result is very different from that of proton-proton couplings. The Fourier coefficients do not resemble those of a typical Karplus equation. The four nonrelativistic contributions to the coupling constants of 1,2-difluoroethane configurations have been studied separately showing that up to six Fourier coefficients are required to reproduce the calculated values satisfactorily. Comparison with Fourier coefficients for matching hydrogen fluoride dimer configurations suggests that the higher order Fourier coefficients (Cn⩾3) originate mainly from through-space Fermi contact interaction. The through-space interaction is the main reason 3JFF do not follow the Karplus equation.

Optimization of Antenna Current Feeding for the Alfvén Eigenmodes Active Diagnostic System of JET

NASA Astrophysics Data System (ADS)

Albarracin Manrique, Marcos A.; Ruchko, L.; Pires, C. J. A.; Galvão, R. M. O.; Elfimov, A. G.

2018-04-01

The possibility of exploring proper phasing of the feeding currents in the existing antenna of the Alfvén Eigenmodes Active Diagnostic system of JET, to excite pure toroidal spectra of Toroidal Alfvén Eigenmodes, is numerically investigated. Special attention is given to the actual perturbed fields excited in the plasma, which are calculated self-consistently using the antenna version of the CASTOR code. It is found that due to the close spacing of the JET antenna modules and quasi degeneracy of modes with medium to high values of the toroidal mode number n, although a proper choice of the phasing of the feeding currents of the antenna modules indeed leads to an increase of the perturbed fields of the selected mode, modes with nearby values of n are also excited with large amplitudes, so that a scheme to proper select the detected modes remains necessary. A scheme using different antenna position distribution is proposed to achieve successful optimization.

Youth activity spaces and daily exposure to tobacco outlets.

PubMed

Lipperman-Kreda, Sharon; Morrison, Christopher; Grube, Joel W; Gaidus, Andrew

2015-07-01

We explored whether exposure to tobacco outlets in youths' broader activity spaces differs from that obtained using traditional geographic measures of exposure to tobacco outlet within buffers around homes and schools. Youths completed an initial survey, daily text-prompted surveys, and carried GPS-enabled phones for one week. GPS locations were geocoded and activity spaces were constructed by joining sequential points. We calculated the number of tobacco outlets around these polylines and around homes and schools. Results suggest that activity spaces provide a more accurate measure of tobacco outlet exposures than traditional measures. Assessing tobacco outlet exposure within activity spaces may yield significant information to advance the field. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

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

Conformal higher spin theory and twistor space actions

NASA Astrophysics Data System (ADS)

Hähnel, Philipp; McLoughlin, Tristan

2017-12-01

We consider the twistor description of conformal higher spin theories and give twistor space actions for the self-dual sector of theories with spin greater than two that produce the correct flat space-time spectrum. We identify a ghost-free subsector, analogous to the embedding of Einstein gravity with cosmological constant in Weyl gravity, which generates the unique spin-s three-point anti-MHV amplitude consistent with Poincaré invariance and helicity constraints. By including interactions between the infinite tower of higher-spin fields we give a geometric interpretation to the twistor equations of motion as the integrability condition for a holomorphic structure on an infinite jet bundle. Finally, we conjecture anti-self-dual interaction terms which give an implicit definition of a twistor action for the full conformal higher spin theory.

Factors influencing self-reported vision-related activity limitation in the visually impaired.

PubMed

Tabrett, Daryl R; Latham, Keziah

2011-07-15

The use of patient-reported outcome (PRO) measures to assess self-reported difficulty in visual activities is common in patients with impaired vision. This study determines the visual and psychosocial factors influencing patients' responses to self-report measures, to aid in understanding what is being measured. One hundred visually impaired participants completed the Activity Inventory (AI), which assesses self-reported, vision-related activity limitation (VRAL) in the task domains of reading, mobility, visual information, and visual motor tasks. Participants also completed clinical tests of visual function (distance visual acuity and near reading performance both with and without low vision aids [LVAs], contrast sensitivity, visual fields, and depth discrimination), and questionnaires assessing depressive symptoms, social support, adjustment to visual loss, and personality. Multiple regression analyses identified that an acuity measure (distance or near), and, to a lesser extent, near reading performance without LVAs, visual fields, and contrast sensitivity best explained self-reported VRAL (28%-50% variance explained). Significant psychosocial correlates were depression and adjustment, explaining an additional 6% to 19% unique variance. Dependent on task domain, the parameters assessed explained 59% to 71% of the variance in self-reported VRAL. Visual function, most notably acuity without LVAs, is the best predictor of self-reported VRAL assessed by the AI. Depression and adjustment to visual loss also significantly influence self-reported VRAL, largely independent of the severity of visual loss and most notably in the less vision-specific tasks. The results suggest that rehabilitation strategies addressing depression and adjustment could improve perceived visual disability.

Half-Cell RF Gun Simulations with the Electromagnetic Particle-in-Cell Code VORPAL

NASA Astrophysics Data System (ADS)

Paul, K.; Dimitrov, D. A.; Busby, R.; Bruhwiler, D. L.; Smithe, D.; Cary, J. R.; Kewisch, J.; Kayran, D.; Calaga, R.; Ben-Zvi, I.

2009-01-01

We have simulated Brookhaven National Laboratory's half-cell superconducting RF gun design for a proposed high-current ERL using the three-dimensional, electromagnetic particle-in-cell code VORPAL. VORPAL computes the fully self-consistent electromagnetic fields produced by the electron bunches, meaning that it accurately models space-charge effects as well as bunch-to-bunch beam loading effects and the effects of higher-order cavity modes, though these are beyond the scope of this paper. We compare results from VORPAL to the well-established space-charge code PARMELA, using RF fields produced by SUPERFISH, as a benchmarking exercise in which the two codes should agree well.

Toroidal Ampere-Faraday Equations Solved Simultaneously with CQL3D Fokker-Planck Time-Evolution

NASA Astrophysics Data System (ADS)

Harvey, R. W. (Bob); Petrov, Yu. V. (Yuri); Forest, C. B.; La Haye, R. J.

2017-10-01

A self-consistent, time-dependent toroidal electric field calculation is a key feature of a complete 3D Fokker-Planck kinetic distribution radial transport code for f(v,theta,rho,t). We discuss benchmarking and first applications of an implementation of the Ampere-Faraday equation for the self-consistent toroidal electric field, as applied to (1) resistive turn on of applied electron cyclotron current in the DIII-D tokamak giving initial back current adjacent to the direct CD region and having possible NTM stabilization implications, and (2) runaway electron production in tokamaks due to rapid reduction of the plasma temperature as occurs in pellet injection, massive gas injection, or a plasma disruption. Our previous results assuming a constant current density (Lenz' Law) model showed that prompt ``hot-tail runaways'' dominated ``knock-on'' and Dreicer ``drizzle'' runaways; we perform full-radius modeling and examine modifications due to the more complete Ampere-Faraday solution. Presently, the implementation relies on a fixed shape eqdsk, and this limitation will be addressed in future work. Research supported by USDOE FES award ER54744.

Chimera states in Gaussian coupled map lattices

NASA Astrophysics Data System (ADS)

Li, Xiao-Wen; Bi, Ran; Sun, Yue-Xiang; Zhang, Shuo; Song, Qian-Qian

2018-04-01

We study chimera states in one-dimensional and two-dimensional Gaussian coupled map lattices through simulations and experiments. Similar to the case of global coupling oscillators, individual lattices can be regarded as being controlled by a common mean field. A space-dependent order parameter is derived from a self-consistency condition in order to represent the collective state.

METHOD AND APPARATUS FOR EFFECTING THERMAL BONDS

DOEpatents

Monson, H.O.; Jaross, R.A.

1961-10-17

A device is described for completing the alkali metal bend between a fael element and its jacket. It consists of a heater and electo1nagic surrounding the fael element so tbat while it is heated a rotating magnetic field will agirate the alkali metal and work out void spaces. (AEC)

Directed self-organization of single DNA molecules in a nanoslit via embedded nanopit arrays

PubMed Central

Reisner, Walter; Larsen, Niels B.; Flyvbjerg, Henrik; Tegenfeldt, Jonas O.; Kristensen, Anders

2009-01-01

We show that arrays of nanopit structures etched in a nanoslit can control the positioning and conformation of single DNA molecules in nanofluidic devices. By adjusting the spacing, organization and placement of the nanopits it is possible to immobilize DNA at predetermined regions of a device without additional chemical modification and achieve a high degree of control over local DNA conformation. DNA can be extended between two nanopits and in closely spaced arrays will self-assemble into “connect-the-dots” conformations consisting of locally pinned segments joined by fluctuating linkers. These results have broad implications for nanotechnology fields that require methods for the nanoscale positioning and manipulation of DNA. PMID:19122138

Walking a mile in another's shoes: The impact of wearing an Age Suit.

PubMed

Lavallière, Martin; D'Ambrosio, Lisa; Gennis, Angelina; Burstein, Arielle; Godfrey, Kathryn M; Waerstad, Hilde; Puleo, Rozanne M; Lauenroth, Andreas; Coughlin, Joseph F

2017-01-01

The "Age Suit" described in this article was developed to enable future designers, business leaders, and engineers to experience navigating the world as many older adults must. Tools such as this Age Suit offer the opportunity to "walk a mile" in another's shoes to develop empathy that can result in better design of spaces, goods, and services to meet the needs of a rapidly growing older population. This work first examined, through a series of clinical tests, whether younger adults' physical capacities were reduced in a direction consistent with aging by wearing a suit developed by the MIT AgeLab. An experiential learning task was then completed with the suit to understand its impact on completion of an instrumental activity of daily living. Results showed that younger adults wearing the suit experienced changes in task performance consistent with expected changes associated with aging. Participants' self-reports from the experiential learning task indicated that they were able to empathize with older adults regarding some issues they face while completing a grocery shopping task. Future research with the suit should involve a wider range of individuals from the population and examine what effect participants' levels of fitness have on the experience of wearing the suit.

Dynamics of Pure Shape, Relativity, and the Problem of Time

NASA Astrophysics Data System (ADS)

Barbour, Julian

A new approach to the dynamics of the universe based on work by Ó Murchadha, Foster, Anderson and the author is presented. The only kinematics presupposed is the spatial geometry needed to define configuration spaces in purely relational terms. A new formulation of the relativity principle based on Poincarés analysis of the problem of absolute and relative motion (Machs principle) is given. The entire dynamics is based on shape and nothing else. It leads to much stronger predictions than standard Newtonian theory. For the dynamics of Riemannian 3-geometries on which matter fields also evolve, implementation of the new relativity principle establishes unexpected links between special relativity, general relativity and the gauge principle. They all emerge together as a self-consistent complex from a unified and completely relational approach to dynamics. A connection between time and scale invariance is established. In particular, the representation of general relativity as evolution of the shape of space leads to a unique dynamical definition of simultaneity. This opens up the prospect of a solution of the problem of time in quantum gravity on the basis of a fundamental dynamical principle.

Use of the Environment and Policy Evaluation and Observation as a Self-Report Instrument (EPAO-SR) to measure nutrition and physical activity environments in child care settings: validity and reliability evidence.

PubMed

Ward, Dianne S; Mazzucca, Stephanie; McWilliams, Christina; Hales, Derek

2015-09-26

Early care and education (ECE) centers are important settings influencing young children's diet and physical activity (PA) behaviors. To better understand their impact on diet and PA behaviors as well as to evaluate public health programs aimed at ECE settings, we developed and tested the Environment and Policy Assessment and Observation - Self-Report (EPAO-SR), a self-administered version of the previously validated, researcher-administered EPAO. Development of the EPAO-SR instrument included modification of items from the EPAO, community advisory group and expert review, and cognitive interviews with center directors and classroom teachers. Reliability and validity data were collected across 4 days in 3-5 year old classrooms in 50 ECE centers in North Carolina. Center teachers and directors completed relevant portions of the EPAO-SR on multiple days according to a standardized protocol, and trained data collectors completed the EPAO for 4 days in the centers. Reliability and validity statistics calculated included percent agreement, kappa, correlation coefficients, coefficients of variation, deviations, mean differences, and intraclass correlation coefficients (ICC), depending on the response option of the item. Data demonstrated a range of reliability and validity evidence for the EPAO-SR instrument. Reporting from directors and classroom teachers was consistent and similar to the observational data. Items that produced strongest reliability and validity estimates included beverages served, outside time, and physical activity equipment, while items such as whole grains served and amount of teacher-led PA had lower reliability (observation and self-report) and validity estimates. To overcome lower reliability and validity estimates, some items need administration on multiple days. This study demonstrated appropriate reliability and validity evidence for use of the EPAO-SR in the field. The self-administered EPAO-SR is an advancement of the measurement of ECE settings and can be used by researchers and practitioners to assess the nutrition and physical activity environments of ECE settings.

Cosmic Reionization On Computers III. The Clumping Factor

DOE PAGES

Kaurov, Alexander A.; Gnedin, Nickolay Y.

2015-09-09

We use fully self-consistent numerical simulations of cosmic reionization, completed under the Cosmic Reionization On Computers project, to explore how well the recombinations in the ionized intergalactic medium (IGM) can be quantified by the effective "clumping factor." The density distribution in the simulations (and, presumably, in a real universe) is highly inhomogeneous and more-or-less smoothly varying in space. However, even in highly complex and dynamic environments, the concept of the IGM remains reasonably well-defined; the largest ambiguity comes from the unvirialized regions around galaxies that are over-ionized by the local enhancement in the radiation field ("proximity zones"). This ambiguity precludesmore » computing the IGM clumping factor to better than about 20%. Furthermore, we discuss a "local clumping factor," defined over a particular spatial scale, and quantify its scatter on a given scale and its variation as a function of scale.« less

Cosmic Reionization On Computers III. The Clumping Factor

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

Kaurov, Alexander A.; Gnedin, Nickolay Y.

We use fully self-consistent numerical simulations of cosmic reionization, completed under the Cosmic Reionization On Computers project, to explore how well the recombinations in the ionized intergalactic medium (IGM) can be quantified by the effective "clumping factor." The density distribution in the simulations (and, presumably, in a real universe) is highly inhomogeneous and more-or-less smoothly varying in space. However, even in highly complex and dynamic environments, the concept of the IGM remains reasonably well-defined; the largest ambiguity comes from the unvirialized regions around galaxies that are over-ionized by the local enhancement in the radiation field ("proximity zones"). This ambiguity precludesmore » computing the IGM clumping factor to better than about 20%. Furthermore, we discuss a "local clumping factor," defined over a particular spatial scale, and quantify its scatter on a given scale and its variation as a function of scale.« less

COSMIC REIONIZATION ON COMPUTERS. III. THE CLUMPING FACTOR

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

Kaurov, Alexander A.; Gnedin, Nickolay Y., E-mail: kaurov@uchicago.edu, E-mail: gnedin@fnal.gov

We use fully self-consistent numerical simulations of cosmic reionization, completed under the Cosmic Reionization On Computers project, to explore how well the recombinations in the ionized intergalactic medium (IGM) can be quantified by the effective “clumping factor.” The density distribution in the simulations (and, presumably, in a real universe) is highly inhomogeneous and more-or-less smoothly varying in space. However, even in highly complex and dynamic environments, the concept of the IGM remains reasonably well-defined; the largest ambiguity comes from the unvirialized regions around galaxies that are over-ionized by the local enhancement in the radiation field (“proximity zones”). That ambiguity precludesmore » computing the IGM clumping factor to better than about 20%. We also discuss a “local clumping factor,” defined over a particular spatial scale, and quantify its scatter on a given scale and its variation as a function of scale.« less

Quasiparticle self-consistent GW method for the spectral properties of complex materials.

PubMed

Bruneval, Fabien; Gatti, Matteo

2014-01-01

The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.

Development of the Self-Powered Extravehicular Mobility Unit Extravehicular Activity Data Recorder

NASA Technical Reports Server (NTRS)

Bernard, Craig; Hill, Terry R.; Murray, Sean; Wichowski, Robert; Rosenbush, David

2012-01-01

The Self-Powered Extravehicular Mobility Unit (EMU) Extravehicular Activity (EVA) Data Recorder (SPEEDR) is a field-programmable gate array (FPGA)-based device designed to collect high-rate EMU Primary Life Support Subsystem (PLSS) data for download at a later time. During EVA, the existing EMU PLSS data downlink capability is one data packet every 2 minutes and is subject to bad packets or loss of signal. Higher-rate PLSS data is generated by the Enhanced Caution and Warning System but is not normally captured or distributed. Access to higher-rate data will increase the capability of EMU anomaly resolution team to pinpoint issues remotely, saving crew time by reducing required call-down Q&A and on-orbit diagnostic activities. With no Space Shuttle flights post Fiscal Year 2011 (FY11), and potentially limited down-mass capability, the ISS crew and ground support personnel will have to be capable of on-orbit operations to maintain, diagnose, repair, and return to service EMU hardware, possibly through 2028. Collecting high-rate EMU PLSS data during both intravehicular activity (IVA) and EVA operations will provide trending analysis for life extension and/or predictive performance. The SPEEDR concept has generated interest as a tool/technology that could be used for other International Space Station subsystems or future exploration-class space suits where hardware reliability/availability is critical and low/variable bandwidth may require store then forward methodology. Preliminary work in FY11 produced a functional prototype consisting of an FPGA evaluation board, custom memory/interface circuit board, and custom software. The SPEEDR concept includes a stand-alone battery that is recharged by a computer Universal Serial Bus (USB) port while data are being downloaded.

Towards a Self-Consistent Simulation Capability of Catastrophic Solar Energetic Particle Events

NASA Astrophysics Data System (ADS)

Sokolov, I.; Gombosi, T. I.; Bindi, V.; Borovikov, D.; Kota, J.; Giacalone, J.

2016-12-01

Space weather refers to variations in the space environment that can affect technologies or endanger human life and health. Solar energetic particle (SEP) events can affect communications and airline safety. Satellites are affected by radiation damage to electronics and to components that produce power and provide images. Sun and star sensors are blinded during large SEP events. Protons of ≳30 MeV penetrate spacesuits and spacecraft walls. Events, like that of August 4, 1972, would have been fatal to moon-walking astronauts. Catastrophic events typically are characterized by hard particle energy spectra potentially containing large fluxes of hundreds of MeV-GeV type particles. These super-energetic particles can penetrate even into the "safest" areas of spacecraft and produce induced radioactivity. We describe several technologies which are to be combined into a physics-based, self consistent model to understand and forecast the origin and evolution of SEP events: The Alfvén Wave Solar-wind Model (AWSoM) simulates the chromosphere-to-Earth system using separate electron and ion temperatures and separate parallel and perpendicular temperatures. It solves the energy equations including thermal conduction and coronal heating by Alfvén wave turbulence. It uses adaptive mesh refinement (AMR), which allows us to cover a broad range of spacial scales. The Eruptive Event Generator using the Gibson-Low flux-rope model (EEGGL) allows the user to select an active region on the sun, select the polarity inversion line where the eruption is observed, and insert a Gibson-Low flux-rope to produce eruption. The Multiple-Field-Lines-Advection Model for Particle Acceleration (M-FLAMPA) solves the particle transport equation along a multitude of interplanetary magnetic field lines originating from the Sun, using time-dependent parameters for the shock and magnetic field obtained from the MHD simulation. It includes a self-consistent coupling of Alfvén wave turbulence to the SEPs. M-FLAMPA takes into account the full dependence of the distribution function on the pitch-angle, as well as particle scattering by Alfvén wave turbulence. The M-FLAMPA model will be validated and constrained at high energies (125 MeV to many GeV) using the new Alpha Magnetic Spectrometer onboard the ISS.

A lightweight, high strength dexterous manipulator for commercial applications

NASA Technical Reports Server (NTRS)

Marzwell, Neville I.; Schena, Bruce M.; Cohan, Steve M.

1991-01-01

The concept, design, and features are described of a lightweight, high strength, modular robot manipulator being developed for space and commercial applications. The manipulator has seven fully active degrees of freedom and is fully operational in 1 G. Each of the seven joints incorporates a unique drivetrain design which provides zero backlash operation, is insensitive to wear, and is single fault tolerant to motor or servo amplifier failure. Feedback sensors provide position, velocity, torque, and motor winding temperature information at each joint. This sensing system is also designed to be single fault tolerant. The manipulator consists of five modules (not including gripper). These modules join via simple quick-disconnect couplings and self-mating connectors which allow rapid assembly and/or disassembly for reconfiguration, transport, or servicing. The manipulator is a completely enclosed assembly, with no exposed components or wires. Although the initial prototype will not be space qualified, the design is well suited to meeting space requirements. The control system provides dexterous motion by controlling the endpoint location and arm pose simultaneously. Potential applications are discussed.

Pulse sequences for uniform perfluorocarbon droplet vaporization and ultrasound imaging.

PubMed

Puett, C; Sheeran, P S; Rojas, J D; Dayton, P A

2014-09-01

Phase-change contrast agents (PCCAs) consist of liquid perfluorocarbon droplets that can be vaporized into gas-filled microbubbles by pulsed ultrasound waves at diagnostic pressures and frequencies. These activatable contrast agents provide benefits of longer circulating times and smaller sizes relative to conventional microbubble contrast agents. However, optimizing ultrasound-induced activation of these agents requires coordinated pulse sequences not found on current clinical systems, in order to both initiate droplet vaporization and image the resulting microbubble population. Specifically, the activation process must provide a spatially uniform distribution of microbubbles and needs to occur quickly enough to image the vaporized agents before they migrate out of the imaging field of view. The development and evaluation of protocols for PCCA-enhanced ultrasound imaging using a commercial array transducer are described. The developed pulse sequences consist of three states: (1) initial imaging at sub-activation pressures, (2) activating droplets within a selected region of interest, and (3) imaging the resulting microbubbles. Bubble clouds produced by the vaporization of decafluorobutane and octafluoropropane droplets were characterized as a function of focused pulse parameters and acoustic field location. Pulse sequences were designed to manipulate the geometries of discrete microbubble clouds using electronic steering, and cloud spacing was tailored to build a uniform vaporization field. The complete pulse sequence was demonstrated in the water bath and then in vivo in a rodent kidney. The resulting contrast provided a significant increase (>15 dB) in signal intensity. Copyright © 2014 Elsevier B.V. All rights reserved.

Cauchy problem in spacetimes with closed timelike curves

NASA Astrophysics Data System (ADS)

Friedman, John; Morris, Michael S.; Novikov, Igor D.; Echeverria, Fernando; Klinkhammer, Gunnar; Thorne, Kip S.; Yurtsever, Ulvi

1990-09-01

The laws of physics might permit the existence, in the real Universe, of closed timelike curves (CTC's). Macroscopic CTC's might be a semiclassical consequence of Planck-scale, quantum gravitational, Lorentzian foam, if such foam exists. If CTC's are permitted, then the semiclassical laws of physics (the laws with gravity classical and other fields quantized or classical) should be augmented by a principle of self-consistency, which states that a local solution to the equations of physics can occur in the real Universe only if it can be extended to be part of a global solution, one which is well defined throughout the (nonsingular regions of) classical spacetime. The consequences of this principle are explored for the Cauchy problem of the evolution of a classical, massless scalar field Φ (satisfying □Φ=0) in several model spacetimes with CTC's. In general, self-consistency constrains the initial data for the field Φ. For a family of spacetimes with traversible wormholes, which initially possess no CTC's and then evolve them to the future of a stable Cauchy horizon scrH, self-consistency seems to place no constraints on initial data for Φ that are posed on past null infinity, and none on data posed on spacelike slices which precede scrH. By contrast, initial data posed in the future of scrH, where the CTC's reside, are constrained; but the constraints appear to be mild in the sense that in some neighborhood of every event one is free to specify initial data arbitrarily, with the initial data elsewhere being adjusted to guarantee self-consistent evolution. A spacetime whose self-consistency constraints have this property is defined to be ``benign with respect to the scalar field Φ.'' The question is posed as to whether benign spacetimes in some sense form a generic subset of all spacetimes with CTC's. It is shown that in the set of flat, spatially and temporally closed, 2-dimensional spacetimes the benign ones are not generic. However, it seems likely that every 4-dimensional, asymptotically flat space-time that is stable and has a topology of the form R×(S-one point), where S is a closed 3-manifold, is benign. Wormhole spacetimes are of this type, with S=S1×S2. We suspect that these types of self-consistency behavior of the scalar field Φ are typical for noninteracting (linearly superposing), classical fields. However, interacting classical systems can behave quite differently, as is demonstrated by a study of the motion of a hard-sphere billiard ball in a wormhole spacetime with closed timelike curves: If the ball is classical, then some choices of initial data (some values of the ball's initial position and velocity) give rise to unique, self-consistent motions of the ball; other choices produce two different self-consistent motions; and others might (but we are not yet sure) produce no self-consistent motions whatsoever. By contrast, in a path-integral formulation of the nonrelativistic quantum mechanics of such a billiard ball, there appears to be a unique, self-consistent set of probabilities for the outcomes of all measurements. This paper's conclusion, that CTC's may not be as nasty as people have assumed, is reinforced by the fact that they do not affect Gauss's theorem and thus do not affect the derivation of global conservation laws from differential ones. The standard conservation laws remain valid globally, and in asymptotically flat, wormhole spacetimes they retain a natural, quasilocal interpretation.

On the Convenience of Using the Complete Linearization Method in Modelling the BLR of AGN

NASA Astrophysics Data System (ADS)

Patriarchi, P.; Perinotto, M.

The Complete Linearization Method (Mihalas, 1978) consists in the determination of the radiation field (at a set of frequency points), atomic level populations, temperature, electron density etc., by resolving the system of radiative transfer, thermal equilibrium, statistical equilibrium equations simultaneously and self-consistently. Since the system is not linear, it must be solved by iteration after linearization, using a perturbative method, starting from an initial guess solution. Of course the Complete Linearization Method is more time consuming than the previous one. But how great can this disadvantage be in the age of supercomputers? It is possible to approximately evaluate the CPU time needed to run a model by computing the number of multiplications necessary to solve the system.

Striving for the moral self: the effects of recalling past moral actions on future moral behavior.

PubMed

Jordan, Jennifer; Mullen, Elizabeth; Murnighan, J Keith

2011-05-01

People's desires to see themselves as moral actors can contribute to their striving for and achievement of a sense of self-completeness. The authors use self-completion theory to predict (and show) that recalling one's own (im)moral behavior leads to compensatory rather than consistent moral action as a way of completing the moral self. In three studies, people who recalled their immoral behavior reported greater participation in moral activities (Study 1), reported stronger prosocial intentions (Study 2), and showed less cheating (Study 3) than people who recalled their moral behavior. These compensatory effects were related to the moral magnitude of the recalled event, but they did not emerge when people recalled their own positive or negative nonmoral behavior (Study 2) or others' (im)moral behavior (Study 3). Thus, the authors extend self-completion theory to the moral domain and use it to integrate the research on moral cleansing (remunerative moral strivings) and moral licensing (relaxed moral strivings).

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

Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space.more » These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.« less

The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches

NASA Astrophysics Data System (ADS)

Nath, Shyamal K.; McCoy, John D.; Curro, John G.; Saunders, Randall S.

1997-02-01

Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order-disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory-Huggins χ parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7±0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory.

MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Yarkony, D. R.

1980-01-01

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

AR Scorpii and possible gravitational wave radiation from pulsar white dwarfs

NASA Astrophysics Data System (ADS)

Franzon, B.; Schramm, S.

2017-06-01

In view of the new recent observation and measurement of the rotating and highly magnetized white dwarf AR Scorpii, we determine bounds of its moment of inertia, magnetic fields and radius. Moreover, we investigate the possibility of fast rotating and/or magnetized white dwarfs to be sources of detectable gravitational wave (GW) emission. Numerical stellar models at different baryon masses are constructed. For each star configuration, we compute self-consistent relativistic solutions for white dwarfs endowed with poloidal magnetic fields by solving the Einstein-Maxwell field equations in a self-consistent way. The magnetic field supplies an anisotropic pressure, leading to the braking of the spherical symmetry of the star. In this case, we compute the quadrupole moment of the mass distribution. Next, we perform an estimate of the GW of such objects. Finally, we show that the new recent observation and measurement pulsar white dwarf AR Scorpii, as well as other stellar models, might generate GW radiation that lies in the bandwidth of the discussed next generation of space-based GW detectors DECI-hertz Interferometer Gravitational wave Observatory (DECIGO) and Big Bang Observer (BBO).

Generalized activity equations for spiking neural network dynamics.

PubMed

Buice, Michael A; Chow, Carson C

2013-01-01

Much progress has been made in uncovering the computational capabilities of spiking neural networks. However, spiking neurons will always be more expensive to simulate compared to rate neurons because of the inherent disparity in time scales-the spike duration time is much shorter than the inter-spike time, which is much shorter than any learning time scale. In numerical analysis, this is a classic stiff problem. Spiking neurons are also much more difficult to study analytically. One possible approach to making spiking networks more tractable is to augment mean field activity models with some information about spiking correlations. For example, such a generalized activity model could carry information about spiking rates and correlations between spikes self-consistently. Here, we will show how this can be accomplished by constructing a complete formal probabilistic description of the network and then expanding around a small parameter such as the inverse of the number of neurons in the network. The mean field theory of the system gives a rate-like description. The first order terms in the perturbation expansion keep track of covariances.

Quantum Chemical Studies of Actinides and Lanthanides: From Small Molecules to Nanoclusters

NASA Astrophysics Data System (ADS)

Vlaisavljevich, Bess

Research into actinides is of high interest because of their potential applications as an energy source and for the environmental implications therein. Global concern has arisen since the development of the actinide concept in the 1940s led to the industrial scale use of the commercial nuclear energy cycle and nuclear weapons production. Large quantities of waste have been generated from these processes inspiring efforts to address fundamental questions in actinide science. In this regard, the objective of this work is to use theory to provide insight and predictions into actinide chemistry, where experimental work is extremely challenging because of the intrinsic difficulties of the experiments themselves and the safety issues associated with this type of chemistry. This thesis is a collection of theoretical studies of actinide chemistry falling into three categories: quantum chemical and matrix isolation studies of small molecules, the electronic structure of organoactinide systems, and uranyl peroxide nanoclusters and other solid state actinide compounds. The work herein not only spans a wide range of systems size but also investigates a range of chemical problems. Various quantum chemical approaches have been employed. Wave function-based methods have been used to study the electronic structure of actinide containing molecules of small to middle-size. Among these methods, the complete active space self consistent field (CASSCF) approach with corrections from second-order perturbation theory (CASPT2), the generalized active space SCF (GASSCF) approach, and Moller-Plesset second-order perturbation theory (MP2) have been employed. Likewise, density functional theory (DFT) has been used along with analysis tools like bond energy decomposition, bond orders, and Bader's Atoms in Molecules. From these quantum chemical results, comparison with experimentally obtained structures and spectra are made.

Modeling of energy buildup for a flare-productive region

NASA Technical Reports Server (NTRS)

Wu, S. T.; Krall, K. R.; Hu, Y. Q.; Hagyard, M. J.; Smith, J. B., Jr.

1984-01-01

A self-consistent MHD model of shearing magnetic loops is used to investigate magnetic energy buildup in active region AR 2372 (Boulder number), in the period of April 5-7, 1980. The magnetic field and sunspot motions in this region, derived using observational data obtained by the Marshall Space Flight Center Solar Observatory, suggest the initial boundary conditions for the model. It is found that the plasma parameters (i.e., density, temperature, and plasma flow velocity) do not change appreciably during the process of energy buildup as the magnetic loops are sheared. Thus, almost all of the added energy is stored in the magnetic field. Furthermore, it is shown that dynamical processes are not important during a slow buildup (i.e., for a shearing velocity less than 1 km/s). Finally, it is concluded that the amount of magnetic energy stored and the location of this stored magnetic energy depend on the initial magnetic field (whether potential or sheared) and the magnitude of the shearing motion.

Theoretical study of the self-assembly of Janus Bottlebrush Polymers from A-Branch-B Diblock Macromonomers

NASA Astrophysics Data System (ADS)

Gadelrab, Karim; Alexander-Katz, Alfredo; LaboratoryTheoretical Soft Materials Team

The self-assembly of block copolymers BCP has provided an impressive control over the nanoscale structure of soft matter. While the main focus of the research in the field has been directed towards simple linear diblocks, the development of advanced polymer architecture provided improved performance and access to new structures. In particular, bottlebrush BCPs (BBCPs) have interesting characteristics due to their dense functionality, high molecular weight, low levels of entanglement, and tendency to efficiently undergo rapid bulk phase separation. In this work, we are interested in theoretically studying the self-assembly of Janus-type ``A-branch-B'' BBCPs where A and B blocks can phase separate with the bottlebrush polymer backbone serving as the interface between the two blocks. Hence, the polymer backbone adds an extra constraint on the equilibrium spacing between neighboring linear diblock chains. In this regard, the segment length of the backbone separating the AB junctions has a direct effect of the observed domain spacing and effective segregation strength of the AB blocks. We employ self-consistent field theoretic SCFT simulations to capture the effect of volume fraction of different constituents and construct a phase diagram of the accessible morphologies of these BBCPs.

Face-infringement space: the frame of reference of the ventral intraparietal area.

PubMed

McCollum, Gin; Klam, François; Graf, Werner

2012-07-01

Experimental studies have shown that responses of ventral intraparietal area (VIP) neurons specialize in head movements and the environment near the head. VIP neurons respond to visual, auditory, and tactile stimuli, smooth pursuit eye movements, and passive and active movements of the head. This study demonstrates mathematical structure on a higher organizational level created within VIP by the integration of a complete set of variables covering face-infringement. Rather than positing dynamics in an a priori defined coordinate system such as those of physical space, we assemble neuronal receptive fields to find out what space of variables VIP neurons together cover. Section 1 presents a view of neurons as multidimensional mathematical objects. Each VIP neuron occupies or is responsive to a region in a sensorimotor phase space, thus unifying variables relevant to the disparate sensory modalities and movements. Convergence on one neuron joins variables functionally, as space and time are joined in relativistic physics to form a unified spacetime. The space of position and motion together forms a neuronal phase space, bridging neurophysiology and the physics of face-infringement. After a brief review of the experimental literature, the neuronal phase space natural to VIP is sequentially characterized, based on experimental data. Responses of neurons indicate variables that may serve as axes of neural reference frames, and neuronal responses have been so used in this study. The space of sensory and movement variables covered by VIP receptive fields joins visual and auditory space to body-bound sensory modalities: somatosensation and the inertial senses. This joining of allocentric and egocentric modalities is in keeping with the known relationship of the parietal lobe to the sense of self in space and to hemineglect, in both humans and monkeys. Following this inductive step, variables are formalized in terms of the mathematics of graph theory to deduce which combinations are complete as a multidimensional neural structure that provides the organism with a complete set of options regarding objects impacting the face, such as acceptance, pursuit, and avoidance. We consider four basic variable types: position and motion of the face and of an external object. Formalizing the four types of variables allows us to generalize to any sensory system and to determine the necessary and sufficient conditions for a neural center (for example, a cortical region) to provide a face-infringement space. We demonstrate that VIP includes at least one such face-infringement space.

Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates.

PubMed

Preuße, Marie; Bokarev, Sergey I; Aziz, Saadullah G; Kühn, Oliver

2016-11-01

The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allows to substantially decrease the requirements on computational resources if compared to a full supermolecular quantum chemical treatment. This holds true, in particular, in cases where the dipole approximation to the electronic transition charge density can be applied. The computational protocol was applied to the calculation of X-ray spectra of the hemin complex, which forms dimers in aqueous solution. The aggregation effects were found to be comparable to the spectral alterations due to the replacement of the axial ligand by solvent molecules.

Theoretical characterization of the potential energy surface for NH + NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1992-01-01

The potential energy surface (PES) for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction (CCI) calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics. Addition of NH to NO on a (2)A' surface, which correlated with N2 + OH or H + N2O products, involves barriers of 3.2 kcal/mol (trans) and 6.3 kcal/mol (cis). Experimental evidence for these barriers is found in earlier works. The (2)A' surface has no barrier to addition, but does not correlate with products. Surface crossings between the barrierless (2)A' surface and the (2)A' surface may be important. Production of N2 + OH products is predicted to occur via a planar saddle point of (2)A' symmetry. This is in accord with the preferential formation of II(A') lambda doublet levels of OH in earlier experiments. Addition of NH (1)delta to NO is found to occur on an excited state surface and is predicted to lead to N2O product as observed in earlier works.

Theoretical Studies of Routes to Synthesis of Tetrahedral N4

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Dateo, Christopher E.

2007-01-01

A paper [Chem. Phys. Lett. 345, 295 (2001)] describes theoretical studies of excited electronic states of nitrogen molecules, with a view toward utilizing those states in synthesizing tetrahedral N4, or Td N4 a metastable substance under consideration as a high-energy-density rocket fuel. Several ab initio theoretical approaches were followed in these studies, including complete active space self-consistent field (CASSCF), state-averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD). Standard double zeta polarized and triple zeta double polarized one-particle basis sets were used. The CASSCF calculations overestimated the excitation energies, while SACASSCF calculations partly corrected these overestimates. The accuracy of the CIS calculations varied, depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results were in generally good agreement. The energies of the lowest six excited singlet states of Td N4 as calculated by the LRCCSD were compared with the energies of possible excited states of N2 + N2 fragments, leading to the conclusion that the most likely route for synthesis of Td N4 would involve a combination of two bound quintet states of N2.

Modeling and simulation of RF photoinjectors for coherent light sources

NASA Astrophysics Data System (ADS)

Chen, Y.; Krasilnikov, M.; Stephan, F.; Gjonaj, E.; Weiland, T.; Dohlus, M.

2018-05-01

We propose a three-dimensional fully electromagnetic numerical approach for the simulation of RF photoinjectors for coherent light sources. The basic idea consists in incorporating a self-consistent photoemission model within a particle tracking code. The generation of electron beams in the injector is determined by the quantum efficiency (QE) of the cathode, the intensity profile of the driving laser as well as by the accelerating field and magnetic focusing conditions in the gun. The total charge emitted during an emission cycle can be limited by the space charge field at the cathode. Furthermore, the time and space dependent electromagnetic field at the cathode may induce a transient modulation of the QE due to surface barrier reduction of the emitting layer. In our modeling approach, all these effects are taken into account. The beam particles are generated dynamically according to the local QE of the cathode and the time dependent laser intensity profile. For the beam dynamics, a tracking code based on the Lienard-Wiechert retarded field formalism is employed. This code provides the single particle trajectories as well as the transient space charge field distribution at the cathode. As an application, the PITZ injector is considered. Extensive electron bunch emission simulations are carried out for different operation conditions of the injector, in the source limited as well as in the space charge limited emission regime. In both cases, fairly good agreement between measurements and simulations is obtained.

Modeling of mid-infrared quantum cascade lasers: The role of temperature and operating field strength on the laser performance

NASA Astrophysics Data System (ADS)

Yousefvand, Hossein Reza

2017-07-01

In this paper a self-consistent numerical approach to study the temperature and bias dependent characteristics of mid-infrared (mid-IR) quantum cascade lasers (QCLs) is presented which integrates a number of quantum mechanical models. The field-dependent laser parameters including the nonradiative scattering times, the detuning and energy levels, the escape activation energy, the backfilling excitation energy and dipole moment of the optical transition are calculated for a wide range of applied electric fields by a self-consistent solution of Schrodinger-Poisson equations. A detailed analysis of performance of the obtained structure is carried out within a self-consistent solution of the subband population rate equations coupled with carrier coherent transport equations through the sequential resonant tunneling, by taking into account the temperature and bias dependency of the relevant parameters. Furthermore, the heat transfer equation is included in order to calculate the carrier temperature inside the active region levels. This leads to a compact predictive model to analyze the temperature and electric field dependent characteristics of the mid-IR QCLs such as the light-current (L-I), electric field-current (F-I) and core temperature-electric field (T-F) curves. For a typical mid-IR QCL, a good agreement was found between the simulated temperature-dependent L-I characteristic and experimental data, which confirms validity of the model. It is found that the main characteristics of the device such as output power and turn-on delay time are degraded by interplay between the temperature and Stark effects.

A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

NASA Astrophysics Data System (ADS)

van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

2018-03-01

Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

Spatial change transformation of educational areas in Bandung

NASA Astrophysics Data System (ADS)

Yudi Permana, Asep; Wijaya, Karto

2017-12-01

Transformation is a total transfer process from a particular shape into a new figure which can be interpreted as the final stage of a changing process. Transformation, as a gradually progressive process, utilizes space and time factors becoming the aspect that greatly influences the change until reaching the ultimate stage. The changes are completed by responding to the influence of external and internal elements which will lead to a change from an early familiar form. The purpose of this research is to build theory based on phenomenon which occurs in the field as a result of space transformation process in Bandung so that it can be seen the setting adjustment of either physical or non-physical in the area becoming the city identity. The research method is qualitative research method with descriptive survey method approach. The focus of research is aimed at discrete phenomena in the field as an effort to disclose the background essence of the resulted theory formation. The study does not use a theoretical framework, yet there is a consistency in observing a discrete phenomenon of the grand tour results. The phenomenon is raised through the snowball sampling process. The process of collecting data, analyzing, and building theories is conducted jointly and iteratively within one research time range. The study results in the formation of space knowledge based on knitting and the value system of the users’ activities and the space settings. All users’ behaviors in using space are related to social, cultural, economic and creative activities in utilizing the existing space conditions. The results of this study provide an enrichment of architectural theory, planning theory and urban design theory having already existed.

Thin-film Solar Cells for Space Applications

NASA Technical Reports Server (NTRS)

Lush, Gregory B.

2003-01-01

The proposed work supports MURED goals by fostering research and development activities at Fisk and UTEP which contribute substantially to NASA's mission, preparing faculty and students at Fisk and UTEP to successfully participate in the conventional, competitive research and education process, and increasing the number of students to successfully complete degrees in NASA related fields. The project also addresses directly a core need of NASA for space power and is consistent with the Core Responsibilities of the John Glenn Space Center. Current orbital missions are limited by radiation from high energy particles trapped in the Van Allen Belt because that solar radiation degrades cell performance by damaging the crystalline lattice. Some potential orbits have been inaccessible because the radiation is too severe. Thin-film solar cells, if they can be adapted for use in the unfriendly space environment, could open new orbits to satellites by providing a radiation hard source of power. The manned mission to Mars requires photovoltaic devices for both the trip there and as a power supply on the surface. Solar arrays using thin films offer a low power/weight ratio solution that provides reliable photovoltaic power.

Active colloidal molecules

NASA Astrophysics Data System (ADS)

Löwen, Hartmut

2018-03-01

Like ordinary molecules are composed of atoms, colloidal molecules consist of several species of colloidal particles tightly bound together. If one of these components is self-propelled or swimming, novel “active colloidal molecules” emerge. Active colloidal molecules exist on various levels such as “homonuclear”, “heteronuclear” and “polymeric” and possess a dynamical function moving as propellers, spinners or rotors. Self-assembly of such active complexes has been studied a lot recently and this perspective article summarizes recent progress and gives an outlook to future developments in the rapidly expanding field of active colloidal molecules.

Investigation of the effect of phase nonuniformities and the microwave field distribution on the electronic efficiency of a diffraction-radiation generator

NASA Astrophysics Data System (ADS)

Maksimov, P. P.; Tsvyk, A. I.; Shestopalov, V. P.

1985-10-01

The effect of local phase nonuniformities of the diffraction gratings and the field distribution of the open cavity on the electronic efficiency of a diffraction-radiation generator (DRG) is analyzed numerically on the basis of a self-consistent system of nonlinear stationary equations for the DRG. It is shown that the interaction power and efficiency of a DRG can be increased by the use of an open cavity with a nonuniform diffraction grating and a complex form of microwave field distribution over the interaction space.

Valley-polarized edge pseudomagnetoplasmons in graphene: A two-component hydrodynamic model

NASA Astrophysics Data System (ADS)

Zhang, Ya; Guo, Bin; Zhai, Feng; Jiang, Wei

2018-03-01

By means of a nonlinear two-component hydrodynamic model, we study the valley-polarized collective motion of electrons in a strained graphene sheet. The self-consistent numerical solution in real space indicates the existence of valley-polarized edge plasmons due to a strain-induced pseudomagnetic field. The valley polarization of the edge pseudomagnetoplasmon can occur in a specific valley, depending on the pseudomagnetic field and the electron density in equilibrium. A full valley polarization is achieved at the edge of the graphene sheet for a pseudomagnetic field of tens of Tesla, which is a realistic value in current experimental technologies.

Self-consistent Simulation of Microparticle and Ion Wakefield Configuration

NASA Astrophysics Data System (ADS)

Sanford, Dustin; Brooks, Beau; Ellis, Naoki; Matthews, Lorin; Hyde, Truell

2017-10-01

In a complex plasma, positively charged ions often have a directed flow with respect to the negatively charged dust grains. The resulting interaction between the dust and the flowing plasma creates an ion wakefield downstream from the dust particles, with the resulting positive space region modifying the interaction between the grains and contributing to the observed dynamics and equilibrium structure of the system. Here we present a proof of concept method that uses a molecular dynamics simulation to model the ion wakefield allowing the dynamics of the dust particles to be determined self-consistently. The trajectory of each ion is calculated including the forces from all other ions, which are treated as ``Yukawa particles'' and shielded from thermal electrons and the forces of the charged dust particles. Both the dust grain charge and the wakefield structure are also self-consistently determined for various particle configurations. The resultant wakefield potentials are then used to provide dynamic simulations of dust particle pairs. These results will be employed to analyze the formation and dynamics of field-aligned chains in CASPER's PK4 experiment onboard the International Space Station, allowing examination of extended dust chains without the masking force of gravity. This work was supported by the National Science Foundation under Grants PHY-1414523 and PHY-1740203.

Soliton matter in the two-dimensional linear sigma model

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

Dodd, L.R.; Lohe, M.A.; Rossi, M.

1987-10-01

We consider a one-dimensional model of nuclear matter where the quark clusters are described by solutions of the sigma model on a linear lattice in the self-consistent mean field approximation. Exact expressions are given for the baglike solutions confined to a finite interval, corresponding in the infinite interval limit to the free solitons previously found by Campbell and Liao. Periodic, self-consistent solutions which satisfy Bloch's theorem are constructed. Their energies and associated quark sigma field distributions are calculated numerically as functions of the baryon spacing, and compared with those of the uniform quark plasma. The predicted configuration of the groundmore » state depends critically on the assumed manner of filling the lowest band of quark single-particle levels, and on the density. In the absence of additional repulsive forces in the model, we find that the high density massless quark plasma is energetically favored and that there is a smooth transition from the baglike state to a uniform plasma with nonvanishing sigma field at comparatively large lattice constants 2dapprox. =10m/sub q//sup -1/ (m/sub q/ is the quark mass). If dilute filling of the entire band is employed, the clustered state is stable and a first order phase transition can occur for a range of much smaller lattice spacings 2dapprox. =4m/sub q//sup -1/. .AE« less

Show Me the Money: A Systematic Exploration of Manipulations, Moderators, and Mechanisms of Priming Effects.

PubMed

Caruso, Eugene M; Shapira, Oren; Landy, Justin F

2017-08-01

A major challenge for accumulating knowledge in psychology is the variation in methods and participant populations across studies in a single domain. We offer a systematic approach to addressing this challenge and implement it in the domain of money priming. In three preregistered experiments ( N = 4,649), participants were exposed to one of a number of money manipulations before completing self-report measures of money activation (Study 1); engaging in a behavioral-persistence task (Study 3); completing self-report measures of subjective wealth, self-sufficiency, and communion-agency (Studies 1-3); and completing demographic questions (Studies 1-3). Four of the five manipulations we tested activated the concept of money, but, contrary to what we expected based on the preponderance of the published literature, no manipulation consistently affected any dependent measure. Moderation by sociodemographic characteristics was sparse and inconsistent across studies. We discuss implications for theories of money priming and explain how our approach can complement recent efforts to build a reproducible, cumulative psychological science.

Accuracy of Self-Reported Physical Activity Levels in Obese Adolescents

PubMed Central

Elliott, Sarah A.; Baxter, Kimberley A.; Davies, Peter S. W.; Truby, Helen

2014-01-01

Introduction. Self-reported measures of habitual physical activity rely completely on the respondent's ability to provide accurate information on their own physical activity behaviours. Our aim was to investigate if obese adolescents could accurately report their physical activity levels (PAL) using self-reported diaries. Methods. Total energy expenditure (TEE) was measured using doubly labelled water (DLW) and resting energy expenditure (REE) was measured via indirect calorimetry. Activity energy expenditure (AEE) and PAL values were derived from measured TEE and REE. Self-reported, four-day activity diaries were used to calculate daily MET values and averaged to give an estimated PAL value (ePAL). Results. Twenty-two obese adolescents, mean age 13.2 ± 1.8 years, mean BMI 31.3 ± 4.6 kg/m2, completed the study. No significant differences between mean measured and estimated PAL values were observed (1.37 ± 0.13 versus 1.40 ± 0.34, P = 0.74). Bland Altman analysis illustrated a significant relationship (r = −0.76, P < 0.05) between the two methods; thus the bias was not consistent across a range of physical activity levels, with the more inactive overreporting their physical activity. Conclusion. At an individual level, obese adolescents are unlikely to be able to provide an accurate estimation of their own activity. PMID:25247095

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

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

Zhang, Du; Yang, Weitao

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

DOE PAGES

Zhang, Du; Yang, Weitao

2016-10-13

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.; Biegel, Bryan A. (Technical Monitor)

2001-01-01

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Fluctuating chemohydrodynamics and the stochastic motion of self-diffusiophoretic particles

NASA Astrophysics Data System (ADS)

Gaspard, Pierre; Kapral, Raymond

2018-04-01

The propulsion of active particles by self-diffusiophoresis is driven by asymmetric catalytic reactions on the particle surface that generate a mechanochemical coupling between the fluid velocity and the concentration fields of fuel and product in the surrounding solution. Because of thermal and molecular fluctuations in the solution, the motion of micrometric or submicrometric active particles is stochastic. Coupled Langevin equations describing the translation, rotation, and reaction of such active particles are deduced from fluctuating chemohydrodynamics and fluctuating boundary conditions at the interface between the fluid and the particle. These equations are consistent with microreversibility and the Onsager-Casimir reciprocal relations between affinities and currents and provide a thermodynamically consistent basis for the investigation of the dynamics of active particles propelled by diffusiophoretic mechanisms.

Plasma Diffusion in Self-Consistent Fluctuations

NASA Technical Reports Server (NTRS)

Smets, R.; Belmont, G.; Aunai, N.

2012-01-01

The problem of particle diffusion in position space, as a consequence ofeleclromagnetic fluctuations is addressed. Numerical results obtained with a self-consistent hybrid code are presented, and a method to calculate diffusion coefficient in the direction perpendicular to the mean magnetic field is proposed. The diffusion is estimated for two different types of fluctuations. The first type (resuiting from an agyrotropic in itiai setting)is stationary, wide band white noise, and associated to Gaussian probability distribution function for the magnetic fluctuations. The second type (result ing from a Kelvin-Helmholtz instability) is non-stationary, with a power-law spectrum, and a non-Gaussian probabi lity distribution function. The results of the study allow revisiting the question of loading particles of solar wind origin in the Earth magnetosphere.

Numerical Treatment of the Boltzmann Equation for Self-Propelled Particle Systems

NASA Astrophysics Data System (ADS)

Thüroff, Florian; Weber, Christoph A.; Frey, Erwin

2014-10-01

Kinetic theories constitute one of the most promising tools to decipher the characteristic spatiotemporal dynamics in systems of actively propelled particles. In this context, the Boltzmann equation plays a pivotal role, since it provides a natural translation between a particle-level description of the system's dynamics and the corresponding hydrodynamic fields. Yet, the intricate mathematical structure of the Boltzmann equation substantially limits the progress toward a full understanding of this equation by solely analytical means. Here, we propose a general framework to numerically solve the Boltzmann equation for self-propelled particle systems in two spatial dimensions and with arbitrary boundary conditions. We discuss potential applications of this numerical framework to active matter systems and use the algorithm to give a detailed analysis to a model system of self-propelled particles with polar interactions. In accordance with previous studies, we find that spatially homogeneous isotropic and broken-symmetry states populate two distinct regions in parameter space, which are separated by a narrow region of spatially inhomogeneous, density-segregated moving patterns. We find clear evidence that these three regions in parameter space are connected by first-order phase transitions and that the transition between the spatially homogeneous isotropic and polar ordered phases bears striking similarities to liquid-gas phase transitions in equilibrium systems. Within the density-segregated parameter regime, we find a novel stable limit-cycle solution of the Boltzmann equation, which consists of parallel lanes of polar clusters moving in opposite directions, so as to render the overall symmetry of the system's ordered state nematic, despite purely polar interactions on the level of single particles.

Smouldering Remediation (STAR) Technology: Field Pilot Tests and First Full Scale Application

NASA Astrophysics Data System (ADS)

Gerhard, J.; Kinsman, L.; Torero, J. L.

2015-12-01

STAR (Self-sustaining Treatment for Active Remediation) is an innovative remediation technology based on the principles of smoldering combustion where the contaminants are the fuel. The self-sustaining aspect means that a single, local ignition event can result in many days of contaminant destruction in situ. Presented research to date has focused on bench scale experiments, numerical modelling and process understanding. Presented here is the maturation of the in situ technology, including three field pilot tests and a full-scale implementation to treat coal tar-impacted soils. The first pilot determined a Radius of Influence (ROI) for a single ignition of approximately eight feet with an average propagation rate of the reaction of approximately one foot per day. TPH concentrations in soils were reduced from 10,000 milligrams per kilogram to a few hundred milligrams per kilogram. The second pilot was conducted in an area of significant void spaces created through the anthropogenic deposition of clay bricks and tiles. The void spaces led to pre-mature termination of the combustion reaction, limiting ROI and the effectiveness of the technology in this setting. The third case study involved the pilot testing, design, and full-scale implementation of STAR at a 37-acre former chemical manufacturing facility. Three phases of pilot testing were conducted within two hydrogeologic units at the site (i.e., surficial fill and deep alluvial sand units). Pilot testing within the fill demonstrated self-sustained coal tar destruction rates in excess of 800 kg/day supported through air injection at a single well. Deep sand unit testing (twenty-five feet below the water table) resulted in the treatment of a targeted six-foot layer of impacted fine sands to a radial distance of approximately twelve feet. These results (and additional parameters) were used to develop a full-scale STAR design consisting of approximately 1500 surficial fill ignition points and 500 deep sand ignition points and two treatment (air distribution and vapor collection / treatment) systems to remediate an approximately 14-acre footprint of contaminated soils within the project timelines (i.e., by mid-2016). Field activities began in 2014 and progress is currently on-schedule.

Kinematics, influence functions and field quantities for disturbance propagation from moving disturbance sources

NASA Technical Reports Server (NTRS)

Das, A.

1984-01-01

A unified method is presented for deriving the influence functions of moving singularities which determine the field quantities in aerodynamics and aeroacoustics. The moving singularities comprise volume and surface distributions having arbitrary orientations in space and to the trajectory. Hence one generally valid formula for the influence functions which reveal some universal relationships and remarkable properties in the disturbance fields. The derivations used are completely consistent with the physical processes in the propagation field, such that treatment renders new descriptions for some standard concepts. The treatment is uniformly valid for subsonic and supersonic Mach numbers.

Dscam1-mediated self-avoidance counters netrin-dependent targeting of dendrites in Drosophila.

PubMed

Matthews, Benjamin J; Grueber, Wesley B

2011-09-13

Dendrites and axons show precise targeting and spacing patterns for proper reception and transmission of information in the nervous system. Self-avoidance promotes complete territory coverage and nonoverlapping spacing between processes from the same cell [1, 2]. Neurons that lack Drosophila Down syndrome cell adhesion molecule 1 (Dscam1) show aberrant overlap, fasciculation, and accumulation of dendrites and axons, demonstrating a role in self-recognition and repulsion leading to self-avoidance [3-11]. Fasciculation and accumulation of processes suggested that Dscam1 might promote process spacing by counterbalancing developmental signals that otherwise promote self-association [9, 12]. Here we show that Dscam1 functions to counter Drosophila sensory neuron dendritic targeting signals provided by secreted Netrin-B and Frazzled, a netrin receptor. Loss of Dscam1 function resulted in aberrant dendrite accumulation at a Netrin-B-expressing target, whereas concomitant loss of Frazzled prevented accumulation and caused severe deficits in dendritic territory coverage. Netrin misexpression was sufficient to induce ectopic dendritic targeting in a Frazzled-dependent manner, whereas Dscam1 was required to prevent ectopic accumulation, consistent with separable roles for these receptors. Our results suggest that Dscam1-mediated self-avoidance counters extrinsic signals that are required for normal dendritic patterning, but whose action would otherwise favor neurite accumulation. Counterbalancing roles for Dscam1 may be deployed in diverse contexts during neural circuit formation. Copyright © 2011 Elsevier Ltd. All rights reserved.

Dscam1-mediated self-avoidance counters Netrin-dependent targeting of dendrites in Drosophila

PubMed Central

Matthews, Benjamin J.; Grueber, Wesley B.

2011-01-01

SUMMARY Dendrites and axons show precise targeting and spacing patterns for proper reception and transmission of information in the nervous system. Self-avoidance promotes complete territory coverage and non-overlapping spacing between processes from the same cell [1, 2]. Neurons that lack Drosophila Down syndrome cell adhesion molecule 1 (Dscam1) show aberrant overlap, fasciculation, and accumulation of dendrites and axons, demonstrating a role in self-recognition and repulsion leading to self-avoidance [3–11]. Fasciculation and accumulation of processes suggested that Dscam1 might promote process spacing by counterbalancing developmental signals that otherwise promote self-association [9, 12]. Here we show that Dscam1 functions to counter sensory neuron dendritic targeting signals provided by secreted Netrin-B and Frazzled, a netrin receptor. Loss of Dscam1 function resulted in aberrant dendrite accumulation at a Netrin-B expressing target, whereas concomitant loss of Frazzled prevented accumulation and caused severe deficits in dendritic territory coverage. Netrin misexpression was sufficient to induce ectopic dendritic targeting in a Frazzled-dependent manner, whereas Dscam1 was required to prevent ectopic accumulation, consistent with separable roles for these receptors. Our results suggest that Dscam1-mediated self-avoidance counter extrinsic signals that are required for normal dendritic patterning, but whose action would otherwise favor neurite accumulation. Counterbalancing roles for Dscam1 may be deployed in diverse contexts during neural circuit formation. PMID:21871804

Field theory of hyperfluid

NASA Astrophysics Data System (ADS)

Ariki, Taketo

2018-02-01

A hyperfluid model is constructed on the basis of its action entirely free from external constraints, regarding the hyperfluid as a self-consistent classical field. Intrinsic hypermomentum is no longer a supplemental variable given by external constraints, but arises purely from the diffeomorphism covariance of dynamical field. The field-theoretic approach allows natural classification of a hyperfluid on the basis of its symmetry group and corresponding homogeneous space; scalar, spinor, vector, and tensor fluids are introduced as simple examples. Apart from phenomenological constraints, the theory predicts the hypermomentum exchange of fluid via field-theoretic interactions of various classes; fluid–fluid interactions, minimal and non-minimal SU(n) -gauge couplings, and coupling with metric-affine gravity are all successfully formulated within the classical regime.

Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

NASA Astrophysics Data System (ADS)

Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.

2018-02-01

In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.

Self-induced steady-state magnetic field in the negative ion sources with localized rf power deposition

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

Shivarova, A.; Todorov, D., E-mail: dimitar-tdrv@phys.uni-sofia-bg; Lishev, St.

2016-02-15

The study is in the scope of a recent activity on modeling of SPIDER (Source for Production of Ions of Deuterium Extracted from RF plasma) which is under development regarding the neutral beam injection heating system of ITER. The regime of non-ambipolarity in the source, established before, is completed here by introducing in the model the steady state magnetic field, self-induced in the discharge due to the dc current flowing in it. Strong changes in the discharge structure are reported.

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

NASA Astrophysics Data System (ADS)

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016-04-01

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

What is a photon?

NASA Astrophysics Data System (ADS)

Kracklauer, A. F.

2015-09-01

The linguistic and epistemological constraints on finding and expressing an answer to the title question are reviewed. First, it is recalled that "fields" are defined in terms of their effect on "test charges" and not in terms of any, even idealistically considered, primary, native innate qualities of their own. Thus, before fields can be discussed, the theorist has to have already available a defined "test particle" and field source. Clearly, neither the test nor the engendering particles can be defined as elements of the considered field without redefining the term "field." Further, the development of a theory as a logical structure (i.e., an internally self consistent conceptual complex) entails that the subject(s) of the theory (the primitive elements) and the rules governing their interrelationships (axioms) cannot be deduced by any logical procedure. They are always hypothesized on the basis of intuition supported by empirical experience. Given hypothesized primitive elements and axioms it is possible, in principle, to test for the 'completion' of the axiom set (i.e., any addition introduces redundancy) and for self consistency. Thus, theory building is limited to establishing the self consistency of a theory's mathematical expression and comparing that with the external, ontic world. Finally, a classical model with an event-by-event simulation of an EPR-B experiment to test a Bell Inequality is described. This model leads to a violation of Bell's limit without any quantum input (no nonlocal interaction nor entanglement), thus substantiating previous critical analysis of the derivation of Bell inequalities. On the basis of this result, it can be concluded that the electromagnetic interaction possesses no preternatural aspects, and that the usual models in terms of waves, fields and photons are all just imaginary constructs with questionable relation to a presumed reality.

Effect of malocclusion on the self-esteem of adolescents.

PubMed

Taibah, Salwa Mahmoud; Al-Hummayani, Fadia Mohammed

2017-01-01

Esthetics plays an essential role in orthodontic treatment. The psychological effects of malocclusion are an inspiration to improve one's esthetics and seek treatment. This study aimed to assess relationships between self-esteem and malocclusion severity and type in adolescents using a self-esteem measurement scale and the index of treatment need (IOTN) and to investigate the influence of age, sex, and school type in these relationships. Adolescent students aged 12-19 years randomly selected from four private and two governmental schools were enrolled for this study. After completing the self-esteem questionnaire, participants were examined by researchers to evaluate malocclusion severity and type using the IOTN. The sample consisted of 886 participants: 558 females (62.9%) and 328 males (37.1%) with a mean age of 16 years. Chi-square analysis showed that 17.1% of males and 31% of females showed low levels of self-esteem, with a statistically significant difference ( P < 0.001). Cases with multiple malocclusions showed significantly lower self-esteem ( P = 0.018) compared with single-category malocclusion. Anterior teeth spacing, crowding, and overjet malocclusion showed the highest percentages of low self-esteem. The present study supports that malocclusion has negative effects on self-esteem; multiple malocclusions with spacing, crowding, and overjet had the greatest effects.

Effect of malocclusion on the self-esteem of adolescents

PubMed Central

Taibah, Salwa Mahmoud; Al-Hummayani, Fadia Mohammed

2017-01-01

INTRODUCTION: Esthetics plays an essential role in orthodontic treatment. The psychological effects of malocclusion are an inspiration to improve one's esthetics and seek treatment. OBJECTIVES: This study aimed to assess relationships between self-esteem and malocclusion severity and type in adolescents using a self-esteem measurement scale and the index of treatment need (IOTN) and to investigate the influence of age, sex, and school type in these relationships. MATERIALS AND METHODS: Adolescent students aged 12–19 years randomly selected from four private and two governmental schools were enrolled for this study. After completing the self-esteem questionnaire, participants were examined by researchers to evaluate malocclusion severity and type using the IOTN. RESULTS: The sample consisted of 886 participants: 558 females (62.9%) and 328 males (37.1%) with a mean age of 16 years. Chi-square analysis showed that 17.1% of males and 31% of females showed low levels of self-esteem, with a statistically significant difference (P < 0.001). Cases with multiple malocclusions showed significantly lower self-esteem (P = 0.018) compared with single-category malocclusion. Anterior teeth spacing, crowding, and overjet malocclusion showed the highest percentages of low self-esteem. CONCLUSIONS: The present study supports that malocclusion has negative effects on self-esteem; multiple malocclusions with spacing, crowding, and overjet had the greatest effects. PMID:29119092

Azole energetic materials: Initial mechanisms for the energy release from electronical excited nitropyrazoles

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

Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu

2014-01-21

Decomposition of energetic material 3,4-dinitropyrazole (DNP) and two model molecules 4-nitropyrazole and 1-nitropyrazole is investigated both theoretically and experimentally. The initial decomposition mechanisms for these three nitropyrazoles are explored with complete active space self-consistent field (CASSCF) level. The NO molecule is observed as an initial decomposition product from all three materials subsequent to UV excitation. Observed NO products are rotationally cold (<50 K) for all three systems. The vibrational temperature of the NO product from DNP is (3850 ± 50) K, 1350 K hotter than that of the two model species. Potential energy surface calculations at the CASSCF(12,8)/6-31+G(d) level illustratemore » that conical intersections plays an essential role in the decomposition mechanism. Electronically excited S{sub 2} nitropyraozles can nonradiatively relax to lower electronic states through (S{sub 2}/S{sub 1}){sub CI} and (S{sub 1}/S{sub 0}){sub CI} conical intersection and undergo a nitro-nitrite isomerization to generate NO product either in the S{sub 1} state or S{sub 0} state. In model systems, NO is generated in the S{sub 1} state, while in the energetic material DNP, NO is produced on the ground state surface, as the S{sub 1} decomposition pathway is energetically unavailable. The theoretically predicted mechanism is consistent with the experimental results, as DNP decomposes in a lower electronic state than do the model systems and thus the vibrational energy in the NO product from DNP should be hotter than from the model systems. The observed rotational energy distributions for NO are consistent with the final structures of the respective transition states for each molecule.« less

Initial decomposition mechanism for the energy release from electronically excited energetic materials: FOX-7 (1,1-diamino-2,2-dinitroethene, C{sub 2}H{sub 4}N{sub 4}O{sub 4})

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

Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu

Decomposition of the energetic material FOX-7 (1,1-diamino-2,2-dinitroethylene, C{sub 2}H{sub 4}N{sub 4}O{sub 4}) is investigated both theoretically and experimentally. The NO molecule is observed as an initial decomposition product subsequent to electronic excitation. The observed NO product is rotationally cold (<35 K) and vibrationally hot (2800 K). The initial decomposition mechanism is explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) level illustrate that conical intersections play an essential role in the decomposition mechanism. Electronically excited S{sub 2} FOX-7 can radiationlessly relax to lower electronic states through (S{sub 2}/S{sub 1}){sub CI} and (S{submore » 1}/S{sub 0}){sub CI} conical intersections and undergo a nitro-nitrite isomerization to generate NO product on the S{sub 0} state. The theoretically predicted mechanism is consistent with the experimental results. As FOX-7 decomposes on the ground electronic state, thus, the vibrational energy of the NO product from FOX-7 is high. The observed rotational energy distribution for NO is consistent with the final transition state structure on the S{sub 0} state. Ground state FOX-7 decomposition agrees with previous work: the nitro-nitrite isomerization has the lowest average energy barrier, the C–NH{sub 2} bond cleavage is unlikely under the given excitation conditions, and HONO formation on the ground state surface is energy accessible but not the main process.« less

Reaction of H2 with O2 in Excited Electronic States: Reaction Pathways and Rate Constants.

PubMed

Pelevkin, Alexey V; Loukhovitski, Boris I; Sharipov, Alexander S

2017-12-21

Comprehensive quantum chemical analysis with the use of the multireference state-averaged complete active space self-consistent field approach was carried out to study the reactions of H 2 with O 2 in a 1 Δ g , b 1 Σ g + , c 1 Σ u - , and A' 3 Δ u electronically excited states. The energetically favorable reaction pathways and possible intersystem crossings have been revealed. The energy barriers were refined employing the extended multiconfiguration quasi-degenerate second-order perturbation theory. It has been shown that the interaction of O 2 (a 1 Δ g ) and O 2 (A' 3 Δ u ) with H 2 occurs through the H-abstraction process with relatively low activation barriers that resulted in the formation of the HO 2 molecule in A″ and A' electronic states, respectively. Meanwhile, molecular oxygen in singlet sigma states (b 1 Σ g + and c 1 Σ u - ) was proved to be nonreactive with respect to the molecular hydrogen. Appropriate rate constants for revealed reaction and quenching channels have been estimated using variational transition-state theory including corrections for the tunneling effect, possible nonadiabatic transitions, and anharmonicity of vibrations for transition states and reactants. It was demonstrated that the calculated reaction rate constant for the H 2 + O 2 (a 1 Δ g ) process is in reasonable agreement with known experimental data. The Arrhenius approximations for these processes have been proposed for the temperature range T = 300-3000 K.

Self-interacting spin-2 dark matter

NASA Astrophysics Data System (ADS)

Chu, Xiaoyong; Garcia-Cely, Camilo

2017-11-01

Recent developments in bigravity allow one to construct consistent theories of interacting spin-2 particles that are free of ghosts. In this framework, we propose an elementary spin-2 dark matter candidate with a mass well below the TeV scale. We show that, in a certain regime where the interactions induced by the spin-2 fields do not lead to large departures from the predictions of general relativity, such a light dark matter particle typically self-interacts and undergoes self-annihilations via 3-to-2 processes. We discuss its production mechanisms and also identify the regions of the parameter space where self-interactions can alleviate the discrepancies at small scales between the predictions of the collisionless dark matter paradigm and cosmological N-body simulations.

Bianchi cosmologies with p-form gauge fields

NASA Astrophysics Data System (ADS)

Normann, Ben David; Hervik, Sigbjørn; Ricciardone, Angelo; Thorsrud, Mikjel

2018-05-01

In this paper the dynamics of free gauge fields in Bianchi type I–VII h space-times is investigated. The general equations for a matter sector consisting of a p-form field strength (p \\in \\{1, 3\\} ), a cosmological constant (4-form) and perfect fluid in Bianchi type I–VII h space-times are computed using the orthonormal frame method. The number of independent components of a p-form in all Bianchi types I–IX are derived and, by means of the dynamical systems approach, the behaviour of such fields in Bianchi type I and V are studied. Both a local and a global analysis are performed and strong global results regarding the general behaviour are obtained. New self-similar cosmological solutions appear both in Bianchi type I and Bianchi type V, in particular, a one-parameter family of self-similar solutions, ‘Wonderland (λ)’ appears generally in type V and in type I for λ=0 . Depending on the value of the equation of state parameter other new stable solutions are also found (‘The Rope’ and ‘The Edge’) containing a purely spatial field strength that rotates relative to the co-moving inertial tetrad. Using monotone functions, global results are given and the conditions under which exact solutions are (global) attractors are found.

Jet-Cooled Laser-Induced Fluorescence Spectroscopy of T-Butoxy

NASA Astrophysics Data System (ADS)

Reilly, Neil J.; Cheng, Lan; Stanton, John F.; Miller, Terry A.; Liu, Jinjun

2015-06-01

The vibrational structures of the tilde A ^2A_1 and tilde X ^2E states of t-butoxy were obtained in jet-cooled laser-induced fluorescence (LIF) and dispersed fluorescence (DF) spectroscopic measurements. The observed transitions are assigned based on vibrational frequencies calculated using Complete Active Space Self-Consistent Field (CASSCF) method and the predicted Franck-Condon factors. The spin-orbit (SO) splitting was measured to be 35(5) cm-1 for the lowest vibrational level of the ground (tilde X ^2E) state and increases with increasing vibrational quantum number of the CO stretch mode. Vibronic analysis of the DF spectra suggests that Jahn-Teller (JT)-active modes of the ground-state t-butoxy radical are similar to those of methoxy and would be the same if methyl groups were replaced by hydrogen atoms. Coupled-cluster calculations show that electron delocalization, introduced by the substitution of hydrogens with methyl groups, reduces the electronic contribution of the SO splittings by only around ten percent, and a calculation on the vibronic levels based on quasidiabatic model Hamiltonian clearly attributes the relatively small SO splitting of the tilde X ^2E state of t-butoxy mainly to stronger reduction of orbital angular momentum by the JT-active modes when compared to methoxy. The rotational and fine structure of the LIF transition to the first CO stretch overtone level of the tilde A^2A_1 state has been simulated using a spectroscopic model first proposed for methoxy, yielding an accurate determination of the rotational constants of both tilde A and tilde X states.

Role of surface crossings in the photochemistry of nitromethane

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

Arenas, Juan F.; Otero, Juan C.; Pelaez, Daniel

2005-02-22

The photodissociation dynamics of nitromethane (CH{sub 3}NO{sub 2}) starting at the S{sub 3} excited state has been studied at the complete active space self-consistent field level of theory in conjunction with atomic natural orbital type basis sets. In addition, the energies of all the critical points and the energy profiles connecting them have been recomputed with the multiconfigurational second-order perturbation method. It is found that the key step in the reaction mechanism is a radiationless decay through an S{sub 3}/S{sub 2} conical intersection. The branching space spanned by the gradient difference and nonadiabatic coupling vectors of this crossing point comprisesmore » dissociation into excited nitromethane plus singlet atomic oxygen [CH{sub 3}NO(1A{sup ''})+O({sup 1}D)] and S{sub 3}{yields}S{sub 2} deactivation, respectively. Furthermore, deactivated nitromethane S{sub n(nlt3)} can decompose in subsequent steps into CH{sub 3}+NO{sub 2}, where NO{sub 2} is generated at least in two different electronic states (1 {sup 2}B{sub 2} and 1 {sup 2}A{sub 1}). It is shown that formation of excited nitric oxide NO(A {sup 2}{sigma}) arises from CH{sub 3}NO(1A{sup ''}) generated in the previous step. In addition, four crossings between singlet and triplet states are localized; however, no evidence is found for a relevant role of such crossings in the photochemistry of CH{sub 3}NO{sub 2} initiated at S{sub 3} state in the gas phase.« less

Managing lifelike behavior in a dynamic self-assembled system

NASA Astrophysics Data System (ADS)

Ropp, Chad; Bachelard, Nicolas; Wang, Yuan; Zhang, Xiang

Self-organization can arise outside of thermodynamic equilibrium in a process of dynamic self-assembly. This is observed in nature, for example in flocking birds, but can also be created artificially with non-living entities. Such dynamic systems often display lifelike properties, including the ability to self-heal and adapt to environmental changes, which arise due to the collective and often complex interactions between the many individual elements. Such interactions are inherently difficult to predict and control, and limit the development of artificial systems. Here, we report a fundamentally new method to manage dynamic self-assembly through the direct external control of collective phenomena. Our system consists of a waveguide filled with mobile scattering particles. These particles spontaneously self-organize when driven by a coherent field, self-heal when mechanically perturbed, and adapt to changes in the drive wavelength. This behavior is governed by particle interactions that are completely mediated by coherent wave scattering. Compared to hydrodynamic interactions which lead to compact ordered structures, our system displays sinusoidal degeneracy and many different steady-state geometries that can be adjusted using the external field.

Laser Spectroscopy and AB Initio Calculations on the TaF Molecule

NASA Astrophysics Data System (ADS)

Ng, Kiu Fung; Zou, Wenli; Liu, Wenjian; Cheung, Allan S. C.

2016-06-01

Electronic transition spectrum of the tantalum monoflouride (TaF) molecule in the spectral region between 448 and 520 nm has been studied using the technique of laser-ablation/reaction free jet expansion and laser induced fluorescence spectroscopy. TaF molecule was produced by reacting laser-ablated tantalum atoms with sulfur hexafluoride gas seeded in argon. Sixteen vibrational bands with resolved rotational structure have been recorded and analyzed, which were organized into six electronic transition systems and the ground state has been identified to be the X3Σ-(0+) state with bond length, ro, and equilibrium vibrational frequency, ωe, determined to be 1.8209 Å and 700.1 wn respectively. In addition, four vibrational bands belong to another transition system involving lower state with Ω = 2 component has also been analyzed. All observed transitions are with ΔΩ = 0. Least-squares fit of the measured line positions yielded molecular constants for the electronic states involved. The Λ-S and Ω states of TaF were calculated at the state-averaged complete active space self-consistent field (SA-CASSCF) and the subsequent internally contracted multi-reference configuration interaction with singles and doubles and Davidson's cluster correction (MRCISD+Q) levels of theory with the active space of 4 electrons in 6 orbitals, that is, the molecular orbitals corresponding to Ta 5d6s are active. The spin-orbit coupling (SOC) is calculated by the state-interaction approach at the SA-CASSCF level via the relativistic effective core potentials (RECPs) spin-orbit operator, where the diagonal elements of the spin-orbit matrix are replaced by the above MRCISD+Q energies. The spectroscopic properties of the ground and many low-lying electronic states of the TaF molecule will be reported. With respect to the observed electronic states in this work, the calculated results are in good agreement with our experimental determinations. This work represents the first experimental investigation of the molecular structure of the TaF molecule.

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

PubMed

Alcoba, Diego R; Oña, Ofelia B; Massaccesi, Gustavo E; Torre, Alicia; Lain, Luis; Melo, Juan I; Peralta, Juan E; Oliva-Enrich, Josep M

2018-06-12

We analyze the magnetic properties of three mononuclear Co(II) coordination complexes using quantum chemical complete active space self-consistent field and N-electron valence perturbation theory approaches. The complexes are characterized by a distorted tetrahedral geometry in which the central ion is doubly chelated by the icosahedral ligands derived from 1,2-(HS) 2 -1,2-C 2 B 10 H 10 (complex I), from 1,2-(HS) 2 -1,2-C 2 B 10 H 10 and 9,12-(HS) 2 -1,2-C 2 B 10 H 10 (complex II), and from 9,12-(HS) 2 -1,2-C 2 B 10 H 10 (complex III), which are two positional isomers of dithiolated 1,2-dicarba- closo-dodecaborane (complex I). Complex I was realized experimentally recently (Tu, D.; Shao, D.; Yan, H.; Lu, C. Chem. Commun. 2016, 52, 14326) and served to validate the computational protocol employed in this work, while the remaining two proposed complexes can be considered positional isomers of I. Our calculations show that these complexes present different axial and rhombic zero-field splitting anisotropy parameters and different values of the most significant components of the g tensor. The predicted axial anisotropy D = -147.2 cm -1 for complex II is twice that observed experimentally for complex I, D = -72.8 cm -1 , suggesting that this complex may be of interest for practical applications. We also analyze the temperature dependence of the magnetic susceptibility and molar magnetization for these complexes when subject to an external magnetic field. Overall, our results suggest that o-carborane-incorporated Co(II) complexes are worthwhile candidates for experimental exploration as single-ion molecular magnets.

Scaling for quantum tunneling current in nano- and subnano-scale plasmonic junctions.

PubMed

Zhang, Peng

2015-05-19

When two conductors are separated by a sufficiently thin insulator, electrical current can flow between them by quantum tunneling. This paper presents a self-consistent model of tunneling current in a nano- and subnano-meter metal-insulator-metal plasmonic junction, by including the effects of space charge and exchange correlation potential. It is found that the J-V curve of the junction may be divided into three regimes: direct tunneling, field emission, and space-charge-limited regime. In general, the space charge inside the insulator reduces current transfer across the junction, whereas the exchange-correlation potential promotes current transfer. It is shown that these effects may modify the current density by orders of magnitude from the widely used Simmons' formula, which is only accurate for a limited parameter space (insulator thickness > 1 nm and barrier height > 3 eV) in the direct tunneling regime. The proposed self-consistent model may provide a more accurate evaluation of the tunneling current in the other regimes. The effects of anode emission and material properties (i.e. work function of the electrodes, electron affinity and permittivity of the insulator) are examined in detail in various regimes. Our simple model and the general scaling for tunneling current may provide insights to new regimes of quantum plasmonics.

Scaling for quantum tunneling current in nano- and subnano-scale plasmonic junctions

PubMed Central

Zhang, Peng

2015-01-01

When two conductors are separated by a sufficiently thin insulator, electrical current can flow between them by quantum tunneling. This paper presents a self-consistent model of tunneling current in a nano- and subnano-meter metal-insulator-metal plasmonic junction, by including the effects of space charge and exchange correlation potential. It is found that the J-V curve of the junction may be divided into three regimes: direct tunneling, field emission, and space-charge-limited regime. In general, the space charge inside the insulator reduces current transfer across the junction, whereas the exchange-correlation potential promotes current transfer. It is shown that these effects may modify the current density by orders of magnitude from the widely used Simmons’ formula, which is only accurate for a limited parameter space (insulator thickness > 1 nm and barrier height > 3 eV) in the direct tunneling regime. The proposed self-consistent model may provide a more accurate evaluation of the tunneling current in the other regimes. The effects of anode emission and material properties (i.e. work function of the electrodes, electron affinity and permittivity of the insulator) are examined in detail in various regimes. Our simple model and the general scaling for tunneling current may provide insights to new regimes of quantum plasmonics. PMID:25988951

Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation

NASA Astrophysics Data System (ADS)

Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-03-01

This work calculates the potential energy curves of 9 Λ-S and 28 Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states. The 14Π, 14Δ, 16Σ+, and 16Π states are inverted with the spin-orbit coupling effect included. The 14Σ+, 16Σ+, and 16Π states are very weakly bound, whose well depths are only several-hundred cm- 1. One avoided crossing of PECs occurs between the 12Σ+ and 22Σ+ states. To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections are included. The potential energies are extrapolated to the complete basis set limit. The spectroscopic parameters and vibrational levels are calculated. The transition dipole moments are computed. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many transitions are determined. The spectroscopic approaches are proposed for observing these states according to the transition probabilities. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The spectroscopic parameters, vibrational levels, transition dipole moments, as well as transition probabilities reported in this paper could be considered to be very reliable.

TREDI: A self consistent three-dimensional integration scheme for RF-gun dynamics based on the Lienard-Wiechert potentials formalism

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

Giannessi, Luca; Quattromini, Marcello

1997-06-01

We describe the model for the simulation of charged beam dynamics in radiofrequency injectors used in the three dimensional code TREDI, where the inclusion of space charge fields is obtained by means of the Lienard-Wiechert retarded potentials. The problem of charge screening is analyzed in covariant form and some general recipes for charge assignment and noise reduction are given.

The context of empowerment and self-care within the field of diabetes.

PubMed

Scambler, Sasha; Newton, Paul; Asimakopoulou, Koula

2014-11-01

There is a growing emphasis within the diabetes literature on the importance of empowerment as a way of encouraging people to take control of and responsibility for the successful management of their disease. Patients are actively encouraged to become active participants in their care, and there is an expectation that health-care professionals will facilitate this process. This article uses Bourdieu's concept of field, as a bounded social space in which actors conduct their lives day-to-day, to explore the context within which issues of empowerment are addressed and negotiated. The practice of empowerment within the biologically defined and biomedically 'policed' field of diabetes is explored using empirical data from a study of diabetes health-care professionals' understanding and practices around empowerment. It is concluded that rather than promoting active self-management and empowerment, the nature of the field of diabetes, and in particular its privileging of the biomedical, can mitigate against people with diabetes negotiating the field effectively and taking control of the disease and its management. © The Author(s) 2014.

The DOSIS -Experiment onboard the Columbus Laboratory of the International Space Station -First Mission Results from the Active DOSTEL Instruments

NASA Astrophysics Data System (ADS)

Burmeister, Soenke; Berger, Thomas; Beaujean, Rudolf; Boehme, Matthias; Haumann, Lutz; Kortmann, Onno; Labrenz, Johannes; Reitz, Guenther

Besides the effects of the microgravity environment, and the psychological and psychosocial problems encountered in confined spaces, radiation is the main health detriment for long dura-tion human space missions. The radiation environment encountered in space differs in nature from that on earth, consisting mostly of high energetic ions from protons up to iron, resulting in radiation levels far exceeding the ones encountered on earth for occupational radiation workers. Accurate knowledge of the physical characteristics of the space radiation field in dependence on the solar activity, the orbital parameters and the different shielding configurations of the International Space Station ISS is therefore needed. For the investigation of the spatial and temporal distribution of the radiation field inside the European COLUMBUS module the DLR experiment DOSIS (Dose Distribution Inside the ISS) was launched on July 15th 2009 with STS-127 to the ISS. The experimental package was transferred from the Space Shuttle into COLUMBUS on July 18th. It consists in a first part of a combination of passive detector packages (PDP) distributed at 11 locations inside the European Columbus Laboratory. The second part are two active radiation detectors (DOSTELs) with a DDPU (DOSIS Data and Power Unit) in a nomex pouch (DOSIS MAIN BOX) mounted at a fixed location beneath the European Physiology Module (EPM) inside COLUMBUS. After the successful installation the active part has been activated on the 18th July 2009. Each of the DOSTEL units consists of two 6.93 cm PIPS silicon detectors forming a telescope with an opening angle of 120. The two DOSTELs are mounted with their telescope axis perpendicular to each other to investigate anisotropies of the radiation field inside the COLUMBUS module especially during the passes through the South Atlantic Anomaly (SAA) and during Solar Particle Events (SPEs). The data from the DOSTEL units are transferred to ground via the EPM rack which is activated approximately every four weeks for this action. The first data downlink was performed on July 31st 2009. First Results for the DOSTEL measurements such as count rate profiles, dose rates and LET spectra will be presented in comparison to the data obtained by other experiments.

Validation of the National Aeronautics and Space Administration Task Load Index as a tool to evaluate the learning curve for endoscopy training.

PubMed

Mohamed, Rachid; Raman, Maitreyi; Anderson, John; McLaughlin, Kevin; Rostom, Alaa; Coderre, Sylvain

2014-03-01

Although workplace workload assessments exist in different fields, an endoscopy-specific workload assessment tool is lacking. To validate such a workload tool and use it to map the progression of novice trainees in gastroenterology in performing their first endoscopies. The National Aeronautics and Space Administration Task Load Index (NASA-TLX) workload assessment tool was completed by eight novice trainees in gastroenterology and 10 practicing gastroenterologists⁄surgeons. An exploratory factor analysis was performed to construct a streamlined endoscopy-specific task load index, which was subsequently validated. The 'Endoscopy Task Load Index' was used to monitor progression of trainee exertion and self-assessed performance over their first 40 procedures. From the factor analysis of the NASA-TLX, two principal components emerged: a measure of exertion and a measure of self-efficacy. These items became the components of the newly validated Endoscopy Task Load Index. There was a steady decline in self-perceived exertion over the training period, which was more rapid for gastroscopy than colonoscopy. The self-efficacy scores for gastroscopy rapidly increased over the first few procedures, reaching a plateau after this period of time. For colonoscopy, there was a progressive increase in reported self-efficacy over the first three quartiles of procedures, followed by a drop in self-efficacy scores over the final quartile. The present study validated an Endoscopy Task Load Index that can be completed in <1 min. Practical implications of such a tool in endoscopy education include identifying periods of higher perceived exertion among novice endoscopists, facilitating appropriate levels of guidance from trainers.

Welding. Student Learning Guide.

ERIC Educational Resources Information Center

Palm Beach County Board of Public Instruction, West Palm Beach, FL.

This student learning guide contains 30 modules for completing a course in welding. It is designed especially for use in secondary schools in Palm Beach County, Florida. Each module covers one task, and consists of a purpose, performance objective, enabling objectives, learning activities keyed to resources, information sheets, student self-check…

Active matter beyond mean-field: ring-kinetic theory for self-propelled particles.

PubMed

Chou, Yen-Liang; Ihle, Thomas

2015-02-01

Recently, Hanke et al. [Phys. Rev. E 88, 052309 (2013)] showed that mean-field kinetic theory fails to describe collective motion in soft active colloids and that correlations must not be neglected. Correlation effects are also expected to be essential in systems of biofilaments driven by molecular motors and in swarms of midges. To obtain correlations in an active matter system from first principles, we derive a ring-kinetic theory for Vicsek-style models of self-propelled agents from the exact N-particle evolution equation in phase space. The theory goes beyond mean-field and does not rely on Boltzmann's approximation of molecular chaos. It can handle precollisional correlations and cluster formation, which are both important to understand the phase transition to collective motion. We propose a diagrammatic technique to perform a small-density expansion of the collision operator and derive the first two equations of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. An algorithm is presented that numerically solves the evolution equation for the two-particle correlations on a lattice. Agent-based simulations are performed and informative quantities such as orientational and density correlation functions are compared with those obtained by ring-kinetic theory. Excellent quantitative agreement between simulations and theory is found at not-too-small noises and mean free paths. This shows that there are parameter ranges in Vicsek-like models where the correlated closure of the BBGKY hierarchy gives correct and nontrivial results. We calculate the dependence of the orientational correlations on distance in the disordered phase and find that it seems to be consistent with a power law with an exponent around -1.8, followed by an exponential decay. General limitations of the kinetic theory and its numerical solution are discussed.

Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+

NASA Astrophysics Data System (ADS)

Khairat, Toufik; Salah, Mohammed; Marakchi, Khadija; Komiha, Najia

2017-08-01

The dications MgS2+ and SiN2+, experimentally observed by mass spectroscopy, are theoretically studied here. The potential energy curves of the electronic states of the two dications MgS2+ and SiN2+ are mapped and their spectroscopic parameters determined by analysis of the electronic, vibrational and rotational wave functions obtained by using complete active space self-consistent field (CASSCF) calculations, followed by the internally contracted multi-reference configuration interaction (MRCI)+Q associated with the AV5Z correlation consistent atomic orbitals basis sets. In the following, besides the characterization of the potential energy curves, excitation and dissociation energies, spectroscopic constants and a double-ionization spectra of MgS and SiN are determined using the transition moments values and Franck-Condon factors. The electronic ground states of the two dications appear to be of X3∑-nature for MgS2+ and X4∑- for SiN2+ and shows potential wells of about 1.20 eV and 1.40 eV, respectively. Several excited states of these doubly charged molecules also depicted here are slightly bound. The adiabatic double-ionization energies were deduced, at 21.4 eV and 18.4 eV, respectively, from the potential energy curves of the electronic ground states of the neutral and charged species. The neutral molecules, since involved, are also investigated here. From all these results, the experimental lines of the mass spectra of MgS and SiN could be partly assigned.

Three dimensional δf simulations of beams in the SSC

NASA Astrophysics Data System (ADS)

Koga, J.; Tajima, T.; Machida, S.

1993-12-01

A three dimensional δf strong-strong algorithm has been developed to apply to the study of such effects as space charge and beam-beam interaction phenomena in the Superconducting Super Collider (SSC). The algorithm is obtained from the merging of the particle tracking code Simpsons used for 3 dimensional space charge effects and a δf code. The δf method is used to follow the evolution of the non-gaussian part of the beam distribution. The advantages of this method are twofold. First, the Simpsons code utilizes a realistic accelerator model including synchrotron oscillations and energy ramping in 6 dimensional phase space with electromagnetic fields of the beams calculated using a realistic 3 dimensional field solver. Second, the beams are evolving in the fully self-consistent strong-strong sense with finite particle fluctuation noise is greatly reduced as opposed to the weak-strong models where one beam is fixed.

Electronic Transitions of Tungsten Monosulfide

NASA Astrophysics Data System (ADS)

Tsang, L. F.; Chan, Man-Chor; Zou, Wenli; Cheung, Allan S. C.

2017-06-01

Electronic transition spectrum of the tungsten monosulfide (WS) molecule in the near infrared region between 725 nm and 885 nm has been recorded using laser ablation/reaction free-jet expansion and laser induced fluorescence spectroscopy. The WS molecule was produced by reacting laser - ablated tungsten atoms with 1% CS_{2} seeded in argon. Fifteen vibrational bands with resolved rotational structure have been recorded and analyzed, which were organized into seven electronic transition systems. The ground state has been identified to be the X^{3}Σ^{-}(0^{+}) state, and the determined vibrational frequency, ΔG_{1/2} and bond length, r_{0}, are respectively 556.7 cm^{-1} and 2.0676 Å. In addition, vibrational bands belong to another transition system involving lower state with Ω = 1 component have also been analyzed. Least-squares fit of the measured line positions yielded molecular constants for the electronic states involved. The low-lying Λ-S states and Ω sub-states of WS have been calculated using state-averaged complete active space self-consistent field (SA-CASSCF) and followed by MRCISD+Q (internally contracted multi-reference configuration interaction with singles and doubles plus Davidson's cluster correction). The active space consists of 10 electrons in 9 orbitals corresponding to the W 5d6s and S 3p shells. The lower molecular orbitals from W 5s5p and S 3s are inactive but are also correlated, and relativistic effective core potential (RECPs) are adopted to replace the core orbitals with 60 (W) and 10 (S) core electrons, respectively. Spin-orbit coupling (SOC) is calculated via the state-interaction (SI) approach with RECP spin-orbit operators using SA-CASSCF wavefunctions, where the diagonal elements in the SOC matrix are replaced by the corresponding MRCISD+Q energies calculated above. Spectroscopic constants and potential energy curves of the ground and many low-lying Λ-S states and Ω sub-states of the WS molecule are obtained. The calculated spectroscopic constants of the ground and low-lying states are generally in good agreement with our experimental determination. This work represents the first experimental investigation of the electronic and molecular structure of the WS molecule.

Molecular-like hierarchical self-assembly of monolayers of mixtures of particles

PubMed Central

Singh, P.; Hossain, M.; Gurupatham, S. K.; Shah, K.; Amah, E.; Ju, D.; Janjua, M.; Nudurupati, S.; Fischer, I.

2014-01-01

We present a technique that uses an externally applied electric field to self-assemble monolayers of mixtures of particles into molecular-like hierarchical arrangements on fluid-liquid interfaces. The arrangements consist of composite particles (analogous to molecules) which are arranged in a pattern. The structure of a composite particle depends on factors such as the relative sizes of the particles and their polarizabilities, and the electric field intensity. If the particles sizes differ by a factor of two or more, the composite particle has a larger particle at its core and several smaller particles form a ring around it. The number of particles in the ring and the spacing between the composite particles depend on their polarizabilities and the electric field intensity. Approximately same sized particles form chains (analogous to polymeric molecules) in which positively and negatively polarized particles alternate. PMID:25510331

Pressure Safety: Advanced Self-Study 30120

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

Glass, George

2016-02-29

Pressure Safety Advance Self-Study (Course 30120) consists of an introduction, five modules, and a quiz. To receive credit in UTrain for completing this course, you must score 80% or better on the 15-question quiz (check UTrain). Directions for initiating the quiz are appended to the end of this training manual. This course contains several links to LANL websites. UTrain might not support active links, so please copy links into the address line in your browser.

On the quantization of the massless Bateman system

NASA Astrophysics Data System (ADS)

Takahashi, K.

2018-03-01

The so-called Bateman system for the damped harmonic oscillator is reduced to a genuine dual dissipation system (DDS) by setting the mass to zero. We explore herein the condition under which the canonical quantization of the DDS is consistently performed. The roles of the observable and auxiliary coordinates are discriminated. The results show that the complete and orthogonal Fock space of states can be constructed on the stable vacuum if an anti-Hermite representation of the canonical Hamiltonian is adopted. The amplitude of the one-particle wavefunction is consistent with the classical solution. The fields can be quantized as bosonic or fermionic. For bosonic systems, the quantum fluctuation of the field is directly associated with the dissipation rate.

Analysis of a high brightness photo electron beam with self field and wake field effects

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

Parsa, Z.

High brightness sources are the basic ingredients in the new accelerator developments such as Free-Electron Laser experiments. The effects of the interactions between the highly charged particles and the fields in the accelerating structure, e.g. R.F., Space charge and Wake fields can be detrimental to the beam and the experiments. We present and discuss the formulation used, some simulation and results for the Brookhaven National Laboratory high brightness beam that illustrates effects of the accelerating field, space charge forces (e.g. due to self field of the bunch), and the wake field (e.g. arising from the interaction of the cavity surfacemore » and the self field of the bunch).« less

Machine Shop. Student Learning Guide.

ERIC Educational Resources Information Center

Palm Beach County Board of Public Instruction, West Palm Beach, FL.

This student learning guide contains eight modules for completing a course in machine shop. It is designed especially for use in Palm Beach County, Florida. Each module covers one task, and consists of a purpose, performance objective, enabling objectives, learning activities and resources, information sheets, student self-check with answer key,…

Simulation of multipactor on the rectangular grooved dielectric surface

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

Cai, Libing; Wang, Jianguo, E-mail: wanguiuc@mail.xjtu.edu.cn; Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024

2015-11-15

Multipactor discharge on the rectangular grooved dielectric surface is simulated self-consistently by using a two-and-a-half dimensional (2.5 D) electrostatic particle-in-cell (PIC) code. Compared with the electromagnetic PIC code, the former can give much more accurate solution for the space charge field caused by the multipactor electrons and the deposited surface charge. According to the rectangular groove width and height, the multipactor can be divided into four models, the spatial distributions of the multipactor electrons and the space charge fields are presented for these models. It shows that the rectangular groove in different models gives very different suppression effect on themore » multipactor, effective and efficient suppression on the multipactor can only be reached with a proper groove size.« less

Modular space station phase B extension preliminary system design. Volume 2: Operations and crew analyses

NASA Technical Reports Server (NTRS)

Meston, R. D.; Schall, M. R., Jr.; Brockman, C. L.; Bender, W. H.

1972-01-01

All analyses and tradeoffs conducted to establish the MSS operations and crew activities are discussed. The missions and subsystem integrated analyses that were completed to assure compatibility of program elements and consistency with program objectives are presented.

Electron drift velocity and mobility in graphene

NASA Astrophysics Data System (ADS)

Dong, Hai-Ming; Duan, Yi-Feng; Huang, Fei; Liu, Jin-Long

2018-04-01

We present a theoretical study of the electric transport properties of graphene-substrate systems. The drift velocity, mobility, and temperature of the electrons are self-consistently determined using the Boltzmann equilibrium equations. It is revealed that the electronic transport exhibits a distinctly nonlinear behavior. A very high mobility is achieved with the increase of the electric fields increase. The electron velocity is not completely saturated with the increase of the electric field. The temperature of the hot electrons depends quasi-linearly on the electric field. In addition, we show that the electron velocity, mobility, and electron temperature are sensitive to the electron density. These findings could be employed for the application of graphene for high-field nano-electronic devices.

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

PubMed

Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

2018-02-28

A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

Electronic states and potential energy curves of molybdenum carbide and its ions

NASA Astrophysics Data System (ADS)

Denis, Pablo A.; Balasubramanian, K.

2006-07-01

The potential energy curves and spectroscopic constants of the ground and 29 low-lying excited states of MoC with different spin and spatial symmetries within 48000cm-1 have been investigated. We have used the complete active space multiconfiguration self-consistent field methodology, followed by multireference configuration interaction (MRCI) methods. Relativistic effects were considered with the aid of relativistic effective core potentials in conjunction with these methods. The results are in agreement with previous studies that determined the ground state as XΣ-3. At the MRCISD +Q level, the transition energies to the 1Δ3 and 4Δ1 states are 3430 and 8048cm-1, respectively, in fair agreement with the results obtained by DaBell et al. [J. Chem. Phy. 114, 2938 (2001)], namely, 4003 and 7834cm-1, respectively. The three band systems located at 18 611, 20 700, and 22520cm-1 observed by Brugh et al. [J. Chem. Phy. 109, 7851 (1998)] were attributed to the excited 11Σ-3, 14Π3, and 15Π1 states respectively. At the MRCISD level, these states are 17 560, 20 836, and 20952cm-1 above the ground state respectively. We have also identified a Π3 state lying 14309cm-1 above the ground state. The ground states of the molecular ions are predicted to be Σ-4 and Δ2 for MoC- and MoC+, respectively.

Potential surfaces for O atom-polymer reactions

NASA Technical Reports Server (NTRS)

Laskowski, B. C.; Jaffe, R. L.

1987-01-01

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.

PubMed

Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

2009-04-21

Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X (7)Sigma(+), A (7)Pi, and a (5)Sigma(+) states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., r(e) and omega(e) of these states and excitation energy from the X (7)Sigma(+) state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

Ab initio calculation of the electronic structures of the 7∑+ ground and A 7Π and a 5∑+ excited states of MnH

NASA Astrophysics Data System (ADS)

Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

2009-04-01

Electronic structures and molecular constants of the ground ∑7+ and low-lying A 7Π and a ∑5+ electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C∞v symmetry using Slater-type basis sets. To correctly describe the ∑7+ electronic ground state, X ∑7+, at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B ∑7+ excited state. The A 7Π and a ∑5+ states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X ∑7+, A 7Π, and a ∑5+ states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., re and ωe of these states and excitation energy from the X ∑7+ state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

Validity and reliability of a modified english version of the physical activity questionnaire for adolescents.

PubMed

Aggio, Daniel; Fairclough, Stuart; Knowles, Zoe; Graves, Lee

2016-01-01

Adaptation of physical activity self-report questionnaires is sometimes required to reflect the activity behaviours of diverse populations. The processes used to modify self-report questionnaires though are typically underreported. This two-phased study used a formative approach to investigate the validity and reliability of the Physical Activity Questionnaire for Adolescents (PAQ-A) in English youth. Phase one examined test content and response process validity and subsequently informed a modified version of the PAQ-A. Phase two assessed the validity and reliability of the modified PAQ-A. In phase one, focus groups (n = 5) were conducted with adolescents (n = 20) to investigate test content and response processes of the original PAQ-A. Based on evidence gathered in phase one, a modified version of the questionnaire was administered to participants (n = 169, 14.5 ± 1.7 years) in phase two. Internal consistency and test-retest reliability were assessed using Cronbach's alpha and intra-class correlations, respectively. Spearman correlations were used to assess associations between modified PAQ-A scores and accelerometer-derived physical activity, self-reported fitness and physical activity self-efficacy. Phase one revealed that the original PAQ-A was unrepresentative for English youth and that item comprehension varied. Contextual and population/cultural-specific modifications were made to the PAQ-A for use in the subsequent phase. In phase two, modified PAQ-A scores had acceptable internal consistency (α = 0.72) and test-retest reliability (ICC = 0.78). Modified PAQ-A scores were significantly associated with objectively assessed moderate-to-vigorous physical activity (r = 0.39), total physical activity (r = 0.42), self-reported fitness (r = 0.35), and physical activity self-efficacy (r = 0.32) (p ≤ 0.01). The modified PAQ-A had acceptable internal consistency and test-retest reliability. Modified PAQ-A scores displayed weak-to-moderate correlations with objectively measured physical activity, self-reported fitness, and self-efficacy providing evidence of satisfactory criterion and construct validity, respectively. Further testing with more diverse English samples is recommended to provide a more complete assessment of the tool.

Mosaic, self-similarity logic, and biological attraction principles: three explanatory instruments in biology.

PubMed

Agnati, Luigi F; Baluska, Frantisek; Barlow, Peter W; Guidolin, Diego

2009-11-01

From a structural standpoint, living organisms are organized like a nest of Russian matryoshka dolls, in which structures are buried within one another. From a temporal point of view, this type of organization is the result of a history comprised of a set of time backcloths which have accompanied the passage of living matter from its origins up to the present day. The aim of the present paper is to indicate a possible course of this 'passage through time, and suggest how today's complexity has been reached by living organisms. This investigation will employ three conceptual tools, namely the Mosaic, Self-Similarity Logic, and the Biological Attraction principles. Self-Similarity Logic indicates the self-consistency by which elements of a living system interact, irrespective of the spatiotemporal level under consideration. The term Mosaic indicates how, from the same set of elements assembled according to different patterns, it is possible to arrive at completely different constructions: hence, each system becomes endowed with different emergent properties. The Biological Attraction principle states that there is an inherent drive for association and merging of compatible elements at all levels of biological complexity. By analogy with the gravitation law in physics, biological attraction is based on the evidence that each living organism creates an attractive field around itself. This field acts as a sphere of influence that actively attracts similar fields of other biological systems, thereby modifying salient features of the interacting organisms. Three specific organizational levels of living matter, namely the molecular, cellular, and supracellular levels, have been considered in order to analyse and illustrate the interpretative as well as the predictive roles of each of these three explanatory principles.

Mosaic, Self-Similarity Logic, and Biological Attraction principles

PubMed Central

Baluška, František; Barlow, Peter W; Guidolin, Diego

2009-01-01

From a structural standpoint, living organisms are organized like a nest of Russian matryoshka dolls, in which structures are buried within one another. From a temporal point of view, this type of organization is the result of a history comprised of a set of time backcloths which have accompanied the passage of living matter from its origins up to the present day. The aim of the present paper is to indicate a possible course of this ‘passage through time, and suggest how today’s complexity has been reached by living organisms. This investigation will employ three conceptual tools, namely the Mosaic, Self-Similarity Logic, and the Biological Attraction principles. Self-Similarity Logic indicates the self-consistency by which elements of a living system interact, irrespective of the spatiotemporal level under consideration. The term Mosaic indicates how, from the same set of elements assembled according to different patterns, it is possible to arrive at completely different constructions: hence, each system becomes endowed with different emergent properties. The Biological Attraction principle states that there is an inherent drive for association and merging of compatible elements at all levels of biological complexity. By analogy with the gravitation law in physics, biological attraction is based on the evidence that each living organism creates an attractive field around itself. This field acts as a sphere of influence that actively attracts similar fields of other biological systems, thereby modifying salient features of the interacting organisms. Three specific organizational levels of living matter, namely the molecular, cellular, and supracellular levels, have been considered in order to analyse and illustrate the interpretative as well as the predictive roles of each of these three explanatory principles. PMID:20195461

3-D Hybrid Kinetic Modeling of the Interaction Between the Solar Wind and Lunar-like Exospheric Pickup Ions in Case of Oblique/ Quasi-Parallel/Parallel Upstream Magnetic Field

NASA Technical Reports Server (NTRS)

Lipatov, A. S.; Farrell, W. M.; Cooper, J. F.; Sittler, E. C., Jr.; Hartle, R. E.

2015-01-01

The interactions between the solar wind and Moon-sized objects are determined by a set of the solar wind parameters and plasma environment of the space objects. The orientation of upstream magnetic field is one of the key factors which determines the formation and structure of bow shock wave/Mach cone or Alfven wing near the obstacle. The study of effects of the direction of the upstream magnetic field on lunar-like plasma environment is the main subject of our investigation in this paper. Photoionization, electron-impact ionization and charge exchange are included in our hybrid model. The computational model includes the self-consistent dynamics of the light (hydrogen (+), helium (+)) and heavy (sodium (+)) pickup ions. The lunar interior is considered as a weakly conducting body. Our previous 2013 lunar work, as reported in this journal, found formation of a triple structure of the Mach cone near the Moon in the case of perpendicular upstream magnetic field. Further advances in modeling now reveal the presence of strong wave activity in the upstream solar wind and plasma wake in the cases of quasiparallel and parallel upstream magnetic fields. However, little wave activity is found for the opposite case with a perpendicular upstream magnetic field. The modeling does not show a formation of the Mach cone in the case of theta(Sub B,U) approximately equal to 0 degrees.

Current-free double layers: A review

NASA Astrophysics Data System (ADS)

Singh, Nagendra

2011-12-01

During the last decade, there has been an upsurge in the research on current-free DLs (CFDLs). Research includes theory, laboratory measurements, and various applications of CFDLs ranging from plasma thrusters to acceleration of charged particles in space and astrophysical plasmas. The purpose of this review is to present a unified understanding of the basic plasma processes, which lead to the formation of CFDLs. The review starts with the discussion on early research on electric fields and double layers (DLs) and ion acceleration in planar plasma expansion. The review continues with the formation of DLs and rarefaction shocks (RFS) in expanding plasma with two electron populations with different temperatures. The basic theory mitigating the formation of a CFDL by two-electron temperature population is reviewed; we refer to such CFDLs as double layers structures formation by two-temperature electron populations (TET-CFDLs). Application of TET-CFDLS to ion acceleration in laboratory and space plasmas was discussed including the formation of stationary steady-state DLs. A quite different type of CFDLs forms in a helicon plasma device (HPD), in which plasma abruptly expands from a narrow plasma source tube into a wide diffusion tube with abruptly diverging magnetic fields. The formation mechanism of the CFDL in HPD, referred here as current free double layer structure in helicon plasma device (HPD-CFDL), and its applications are reviewed. The formation of a TET-CFDL is due to the self-consistent separation of the two electron populations parallel to the ambient magnetic field. In contrast, a HPD-CFDL forms due to self-consistent separation of electrons and ion perpendicular to the abruptly diverging magnetic field in conjunction with the conducting wall of the expansion chamber in the HPD. One-dimensional theoretical models of CFDLs based on steady-state solution of Vlasov-Poisson system of equations are briefly discussed. Applications of CFDLs ranging from helicon double-layer thrusters (HDLTs) to the accelerations of ions in space and astrophysical plasmas are summarized.

Stronger Intermolecular Forces or Closer Molecular Spacing? Key Impact Factor Research of Gelator Self-Assembly Mechanism.

PubMed

Chen, Si; An, Zhihang; Tong, Xiaoqian; Chen, Yining; Ma, Meng; Shi, Yanqin; Wang, Xu

2017-12-19

The benzene ring of low-molecular-weight gelators provides strong intermolecular forces but increases molecular spacing during self-assembly. To explore both of the above influences on the gel properties, we synthesize two gelators (Glu-CBZ and Glu-DPA) consisting of the same terminal long side chain but different aliphatic functional groups. The aliphatic functional groups are carbobenzoxy group and diphenyl phosphate group. The self-assembly driving forces, self-organization patterns, network morphologies, rheological properties, and the influences of solvents are researched through 1 H NMR spectra, Fourier transform infrared spectra, field-emission scanning electron microscopy images, rheological characterizations curves, tube-inversion experiment, and calculation of van't Hoff plots. The results show that the carbobenzoxy group of Glu-CBZ makes molecules pack more tightly such that it improves the gel properties during static equilibrium. Whereas the diphenyl phosphate group of Glu-DPA provides stronger intermolecular forces, performing outstandingly during dynamic equilibrium. It is advantageous to further investigate the competitive relationship in gel system between the increased number of functional groups and the consequent steric effect.

Extended Gravity: State of the Art and Perspectives

NASA Astrophysics Data System (ADS)

Capozziello, Salvatore; de Laurentis, Mariafelicia

2015-01-01

Several issues coming from Cosmology, Astrophysics and Quantum Field Theory suggest to extend the General Relativity in order to overcome several shortcomings emerging at conceptual and experimental level. From one hand, standard Einstein theory fails as soon as one wants to achieve a full quantum description of space-time. In fact, the lack of a final self-consistent Quantum Gravity Theory can be considered one of the starting points for alternative theories of gravity. Specifically, the approach based on corrections and enlargements of the Einstein scheme, have become a sort of paradigm in the study of gravitational interaction. On the other hand, such theories have acquired great interest in cosmology since they "naturally" exhibit inflationary behaviours which can overcome the shortcomings of standard cosmology. From an astrophysical point of view, Extended Theories of Gravity do not require to find candidates for dark energy and dark matter at fundamental level; the approach starts from taking into account only the "observed" ingredients (i.e., gravity, radiation and baryonic matter); it is in full agreement with the early spirit of General Relativity but one has to relax the strong hypothesis that gravity acts at same way at all scales. Several scalar-tensor and f(R)-models agree with observed cosmology, extragalactic and galactic observations and Solar System tests, and give rise to new effects capable of explaining the observed acceleration of cosmic fluid and the missing matter effect of self-gravitating structures. Despite these preliminary results, no final model addressing all the open issues is available at the moment, however the paradigm seems promising in order to achieve a complete and self-consistent theory working coherently at all interaction scales.

Extravehicular Mobility Unit Training Suit Symptom Study Report

NASA Technical Reports Server (NTRS)

Strauss, Samuel

2004-01-01

The purpose of this study was to characterize the symptoms and injuries experienced by NASA astronauts during extravehicular activity (space walk) spacesuit training at the Neutral Buoyancy Laboratory at Ellington Field, Houston, Texas. We identified the frequency and incidence rates of symptoms by each general body location and characterized mechanisms of injury and effective countermeasures. Based on these findings a comprehensive list of recommendations was made to improve training, test preparation, and current spacesuit components, and to design the next -generation spacesuit. At completion of each test event a comprehensive questionnaire was produced that documented suit symptom comments, identified mechanisms of injury, and recommended countermeasures. As we completed our study we found that most extravehicular mobility unit suit symptoms were mild, self-limited, and controlled by available countermeasures. Some symptoms represented the potential for significant injury with short- and long-term consequences regarding astronaut health and interference with mission objectives. The location of symptoms and injuries that were most clinically significant was in the hands, shoulders, and feet. Correction of suit symptoms issues will require a multidisciplinary approach to improve prevention, early medical intervention, astronaut training, test planning, and suit engineering.

Results of Small-scale Solid Rocket Combustion Simulator testing at Marshall Space Flight Center

NASA Technical Reports Server (NTRS)

Goldberg, Benjamin E.; Cook, Jerry

1993-01-01

The Small-scale Solid Rocket Combustion Simulator (SSRCS) program was established at the Marshall Space Flight Center (MSFC), and used a government/industry team consisting of Hercules Aerospace Corporation, Aerotherm Corporation, United Technology Chemical Systems Division, Thiokol Corporation and MSFC personnel to study the feasibility of simulating the combustion species, temperatures and flow fields of a conventional solid rocket motor (SRM) with a versatile simulator system. The SSRCS design is based on hybrid rocket motor principles. The simulator uses a solid fuel and a gaseous oxidizer. Verification of the feasibility of a SSRCS system as a test bed was completed using flow field and system analyses, as well as empirical test data. A total of 27 hot firings of a subscale SSRCS motor were conducted at MSFC. Testing of the Small-scale SSRCS program was completed in October 1992. This paper, a compilation of reports from the above team members and additional analysis of the instrumentation results, will discuss the final results of the analyses and test programs.

Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program

NASA Astrophysics Data System (ADS)

Colò, Gianluca; Cao, Ligang; Van Giai, Nguyen; Capelli, Luigi

2013-01-01

Random Phase Approximation (RPA) calculations are nowadays an indispensable tool in nuclear physics studies. We present here a complete version implemented with Skyrme-type interactions, with the spherical symmetry assumption, that can be used in cases where the effects of pairing correlations and of deformation can be ignored. The full self-consistency between the Hartree-Fock mean field and the RPA excitations is enforced, and it is numerically controlled by comparison with energy-weighted sum rules. The main limitations are that charge-exchange excitations and transitions involving spin operators are not included in this version. Program summaryProgram title: skyrme_rpa (v 1.00) Catalogue identifier: AENF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5531 No. of bytes in distributed program, including test data, etc.: 39435 Distribution format: tar.gz Programming language: FORTRAN-90/95; easily downgradable to FORTRAN-77. Computer: PC with Intel Celeron, Intel Pentium, AMD Athlon and Intel Core Duo processors. Operating system: Linux, Windows. RAM: From 4 MBytes to 150 MBytes, depending on the size of the nucleus and of the model space for RPA. Word size: The code is written with a prevalent use of double precision or REAL(8) variables; this assures 15 significant digits. Classification: 17.24. Nature of problem: Systematic observations of excitation properties in finite nuclear systems can lead to improved knowledge of the nuclear matter equation of state as well as a better understanding of the effective interaction in the medium. This is the case of the nuclear giant resonances and low-lying collective excitations, which can be described as small amplitude collective motions in the framework of the Random Phase Approximation (RPA). This work provides a tool where one starts from an assumed form of nuclear effective interaction (the Skyrme forces) and builds the self-consistent Hartree-Fock mean field of a given nucleus, and then the RPA multipole excitations of that nucleus. Solution method: The Hartree-Fock (HF) equations are solved in a radial mesh, using a Numerov algorithm. The solutions are iterated until self-consistency is achieved (in practice, when the energy eigenvalues are stable within a desired accuracy). In the obtained mean field, unoccupied states necessary for the RPA calculations are found. For all single-particle states, box boundary conditions are assumed. To solve the RPA problem for a given value of total angular momentum and parity Jπ a coupled basis is constructed and the RPA matrix is diagonalized (protons and neutrons are treated explicitly, and no approximation related to the use of isospin formalism is introduced). The transition amplitudes and transition strengths associated to given external operators are calculated. The HF densities and RPA transition densities are also evaluated. Restrictions: The main restrictions are related to the assumed spherical symmetry and absence of pairing correlations. Running time: The typical running time depends strongly on the nucleus, on the multipolarity, on the choice of the model space and of course on the computer. It can vary from a few minutes to several hours.

Fireball as the result of self-organization of an ensemble of diamagnetic electron-ion nanoparticles in molecular gas

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

Lopasov, V. P., E-mail: lopas@iao.ru

The conditions for dissipative self-organization of a fireball (FB) is a molecular gas by means of a regular correction of an elastic collision of water and nitrogen molecules by the field of a coherent bi-harmonic light wave (BLW) are presented. The BWL field is generated due to conversion of energy of a linear lightning discharge into light energy. A FB consists of two components: an ensemble of optically active diamagnetic electron-ion nanoparticles and a standing wave of elliptical polarization (SWEP). It is shown that the FB lifetime depends on the energies accumulated by nanoparticles and the SWEP field and onmore » the stability of self-oscillations of the energy between nanoparticles and SWEP.« less

Doubly self-consistent field theory of grafted polymers under simple shear in steady state.

PubMed

Suo, Tongchuan; Whitmore, Mark D

2014-03-21

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.

Launch Complex 39 Observation Gantry Area (SWMU# 107) Annual Long-Term Monitoring Report (Year 1) Kennedy Space Center, Florida

NASA Technical Reports Server (NTRS)

Johnson, Jill W.; Towns, Crystal

2015-01-01

This document has been prepared by Geosyntec Consultants, Inc. (Geosyntec) to present and discuss the findings of the 2014 and 2015 Long-Term Monitoring (LTM) activities that were completed at the Launch Complex 39 (LC39) Observation Gantry Area (OGA) located at the John F. Kennedy Space Center (KSC), Florida (Site). The remainder of this report includes: (i) a description of the Site location; (ii) summary of Site background and previous investigations; (iii) description of field activities completed as part of the annual LTM program at the Site; (iv) groundwater flow evaluation; (v) presentation and discussion of field and analytical results; and (vi) conclusions and recommendations. Applicable KSC Remediation Team (KSCRT) Meeting minutes are included in Attachment A. This Annual LTM Letter Report was prepared by Geosyntec Consultants (Geosyntec) for NASA under contract number NNK12CA13B, Delivery Order NNK13CA39T project number PCN ENV2188.

Six-man, self-contained carbon dioxide concentrator subsystem for Space Station Prototype (SSP) application

NASA Technical Reports Server (NTRS)

Kostell, G. D.; Schubert, F. H.; Shumar, J. W.; Hallick, T. M.; Jensen, F. C.

1974-01-01

A six man, self contained, electrochemical carbon dioxide concentrating subsystem for space station prototype use was successfully designed, fabricated, and tested. A test program was successfully completed which covered shakedown testing, design verification testing, and acceptance testing.

Validation of the National Aeronautics and Space Administration Task Load Index as a tool to evaluate-the learning curve for endoscopy training

PubMed Central

Mohamed, Rachid; Raman, Maitreyi; Anderson, John; McLaughlin, Kevin; Rostom, Alaa; Coderre, Sylvain

2014-01-01

BACKGROUND: Although workplace workload assessments exist in different fields, an endoscopy-specific workload assessment tool is lacking. OBJECTIVE: To validate such a workload tool and use it to map the progression of novice trainees in gastroenterology in performing their first endoscopies. METHODS: The National Aeronautics and Space Administration Task Load Index (NASA-TLX) workload assessment tool was completed by eight novice trainees in gastroenterology and 10 practicing gastroenterologists/surgeons. An exploratory factor analysis was performed to construct a streamlined endoscopy-specific task load index, which was subsequently validated. The ‘Endoscopy Task Load Index’ was used to monitor progression of trainee exertion and self-assessed performance over their first 40 procedures. RESULTS: From the factor analysis of the NASA-TLX, two principal components emerged: a measure of exertion and a measure of self-efficacy. These items became the components of the newly validated Endoscopy Task Load Index. There was a steady decline in self-perceived exertion over the training period, which was more rapid for gastroscopy than colonoscopy. The self-efficacy scores for gastroscopy rapidly increased over the first few procedures, reaching a plateau after this period of time. For colonoscopy, there was a progressive increase in reported self-efficacy over the first three quartiles of procedures, followed by a drop in self-efficacy scores over the final quartile. DISCUSSION: The present study validated an Endoscopy Task Load Index that can be completed in <1 min. Practical implications of such a tool in endoscopy education include identifying periods of higher perceived exertion among novice endoscopists, facilitating appropriate levels of guidance from trainers. PMID:24619638

Self-Consistent-Field Calculation on Lithium Hydride for Undergraduates.

ERIC Educational Resources Information Center

Rioux, Frank; Harriss, Donald K.

1980-01-01

Describes a self-consistent-field-linear combination of atomic orbitals-molecular orbital calculation on the valence electrons of lithium hydride using the method of Roothaan. This description is intended for undergraduate physics students.

Development, validity and reliability testing of the East Midlands Evaluation Tool (EMET) for measuring impacts on trainees' confidence and competence following end of life care training.

PubMed

Whittaker, B; Parry, R; Bird, L; Watson, S; Faull, C

2017-02-02

To develop, test and validate a versatile questionnaire, the East Midlands Evaluation Tool (EMET), for measuring effects of end of life care training events on trainees' self-reported confidence and competence. A paper-based questionnaire was designed on the basis of the English Department of Health's core competences for end of life care, with sections for completion pretraining, immediately post-training and also for longer term follow-up. Preliminary versions were field tested at 55 training events delivered by 13 organisations to 1793 trainees working in diverse health and social care backgrounds. Iterative rounds of development aimed to maximise relevance to events and trainees. Internal consistency was assessed by calculating interitem correlations on questionnaire responses during field testing. Content validity was assessed via qualitative content analysis of (1) responses to questionnaires completed by field tester trainers and (2) field notes from a workshop with a separate cohort of experienced trainers. Test-retest reliability was assessed via repeat administration to a cohort of student nurses. The EMET comprises 27 items with Likert-scaled responses supplemented with questions seeking free-text responses. It measures changes in self-assessed confidence and competence on 5 subscales: communication skills; assessment and care planning; symptom management; advance care planning; overarching values and knowledge. Test-retest reliability was found to be good, as was internal consistency: the questions successfully assess different aspects of the same underlying concept. The EMET provides a time-efficient, reliable and flexible means of evaluating effects of training on self-reported confidence and competence in the key elements of end of life care. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

Devices development and techniques research for space life sciences

NASA Astrophysics Data System (ADS)

Zhang, A.; Liu, B.; Zheng, C.

The development process and the status quo of the devices and techniques for space life science in China and the main research results in this field achieved by Shanghai Institute of Technical Physics SITP CAS are reviewed concisely in this paper On the base of analyzing the requirements of devices and techniques for supporting space life science experiments and researches one designment idea of developing different intelligent modules with professional function standard interface and easy to be integrated into system is put forward and the realization method of the experiment system with intelligent distributed control based on the field bus are discussed in three hierarchies Typical sensing or control function cells with certain self-determination control data management and communication abilities are designed and developed which are called Intelligent Agents Digital hardware network system which are consisted of the distributed Agents as the intelligent node is constructed with the normative opening field bus technology The multitask and real-time control application softwares are developed in the embedded RTOS circumstance which is implanted into the system hardware and space life science experiment system platform with characteristic of multitasks multi-courses professional and instant integration will be constructed

On the Role of Global Magnetic Field Configuration in Affecting Ring Current Dynamics

NASA Technical Reports Server (NTRS)

Zheng, Y.; Zaharia, S. G.; Fok, M. H.

2010-01-01

Plasma and field interaction is one important aspect of inner magnetospheric physics. The magnetic field controls particle motion through gradient, curvature drifts and E cross B drift. In this presentation, we show how the global magnetic field affects dynamics of the ring current through simulations of two moderate geomagnetic storms (20 November 2007 and 8-9 March 2008). Preliminary results of coupling the Comprehensive Ring Current Model (CRCM) with a three-dimensional plasma force balance code (to achieve self-consistency in both E and B fields) indicate that inclusion of self-consistency in B tends to mitigate the intensification of the ring current as other similar coupling efforts have shown. In our approach, self-consistency in the electric field is already an existing capability of the CRCM. The magnetic self-consistency is achieved by computing the three-dimensional magnetic field in force balance with anisotropic ring current ion distributions. We discuss the coupling methodology and its further improvement. In addition, comparative studies by using various magnetic field models will be shown. Simulation results will be put into a global context by analyzing the morphology of the ring current, its anisotropy and characteristics ofthe interconnected region 2 field-aligned currents.

"Who I'd Like to Meet: Lil Wayne and God" Self-Disclosure in Emerging Adults' MySpace Profiles

ERIC Educational Resources Information Center

Bobkowski, Piotr Szymon

2010-01-01

Self-disclosure--the communication of information about oneself to another--is fundamental to the construction of a personal online presence. In many online venues (e.g., MySpace, Facebook) users self-disclose themselves into being. This study examined who said what about themselves on MySpace and how consistently they did so in comparison to…

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

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

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Dateo, Christopher E.

2001-01-01

Vertical electronic excitation energies for single states have been computed for the high energy density material (HEDM) Td N4 in order to assess possible synthetic routes that originate from excited electronic states of N2 molecules. Several ab initio theoretical approaches have been used, including complete active space self-consistent field (CASSCF), state averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D)) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD), which is the highest level of theory employed. Standard double zeta polarized (DZP) and triple zeta double polarized (TZ2P) one-particle basis sets were used. The CASSCF calculations are found to overestimate the excitation energies, while the SA-CASSCF approach rectifies this error to some extent, but not completely. The accuracy of the CIS calculations varied depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results are in generally good agreement. Based on the LRCCSD calculations, the lowest six excited singlet states are 9.35(l(sup)T1), 10.01(l(sup)T2), 10.04(1(sup)A2), 10.07(1(sup)E), 10.12(2(sup)T1), and 10.42(2(sup)T2) eV above the ground state, respectively. Comparison of these excited state energies with the energies of possible excited states of N2+N2 fragments, leads us to propose that the most likely synthetic route for Td N4 involving this mechanism arises from combination of two bound quintet states of N2.

QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole

NASA Astrophysics Data System (ADS)

Liu, Xiang-Yang; Fang, Ye-Guang; Xie, Bin-Bin; Fang, Wei-Hai; Cui, Ganglong

2017-06-01

The photoinduced rearrangement reaction mechanism of 1,2,3-thiadiazole remains experimentally elusive. Two possible mechanisms have been proposed to date. The first is a stepwise mechanism via a thiocarbene intermediate; the second is an excited-state concerted rearrangement mechanism. Herein we have adopted both the electronic structure calculations and nonadiabatic dynamics simulations to study the photoinduced rearrangement reactions of 1,2,3-thiadiazole in the S2, S1, and S0 states in solution. On the basis of QM(CASPT2)/MM [quantum mechanics(complete active space self-consistent field second-order perturbation theory)/molecular mechanics] calculations, we have found that (1) the thiocarbene intermediate is not stable; thus, the stepwise mechanism should be unfavorable; (2) the excited-state decay from the S2 via S1 to S0 state is ultrafast and completed within ca. 200 fs; therefore, both the S2 and S1 states should not have a long enough time for the excited-state rearrangements. Instead, we have computationally proposed a modified photoinduced rearrangement mechanism. Upon irradiation, the S2 state is first populated (114.0 kcal/mol), followed by an ultrafast S2 → S1 → S0 excited-state decay along the S-N bond fission, which eventually leads to a very "hot" intermediate with the S-N bond broken (18.3 kcal/mol). Then, thermal rearrangements to thioketene, thiirene, and ethynethiol occur in a concerted asynchronous way. This mechanistic scenario has been verified by full-dimensional trajectory-based nonadiabatic dynamics simulations at the QM(CASPT2)/MM level. Finally, our present computational work provides experimentally interesting mechanistic insights into the photoinduced rearrangement reactions of cyclic and acyclic diazo compounds.

Improving condom use intentions and behavior by changing perceived partner norms: an evaluation of condom promotion videos for college students.

PubMed

Sanderson, Catherine A; Yopyk, Darren J A

2007-07-01

To examine the effectiveness of 2 condom promotion videotapes on self-efficacy, intentions, and behavior. Two hundred twenty college students completed social-cognitive and behavioral measures and were then randomly assigned to receive one of two 30-min condom promotion videotapes (male or female student presenters) or to a wait-list control condition. Participants who watched 1 of the videotapes completed immediate posttest measures, and 85% of participants completed a 4-month follow-up. Self-efficacy for condom use, intentions to use condoms, use of condom during last sex, and consistent condom use over the last month. Participants who received either video reported greater self-efficacy to refuse to have unprotected sex and intentions than controls at follow-up. Individuals who received either video were more likely than controls to report using a condom during last sex with a regular partner, and those who watched the female presenter were more likely to report consistent condom use. Participants benefited in terms of self-efficacy and intentions from receiving either video, but both men and women benefited more in terms of condom use behavior from receiving the female video. Future research is needed to determine whether opposite-sex speaker videos could be beneficial with a larger (and more sexually active) sample and whether these effects are maintained over time. Copyright 2007 APA.

Magnetic Field Triggered Multicycle Damage Sensing and Self Healing.

PubMed

Ahmed, Anansa S; Ramanujan, R V

2015-09-08

Multifunctional materials inspired by biological structures have attracted great interest, e.g. for wearable/ flexible "skin" and smart coatings. A current challenge in this area is to develop an artificial material which mimics biological skin by simultaneously displaying color change on damage as well as self healing of the damaged region. Here we report, for the first time, the development of a damage sensing and self healing magnet-polymer composite (Magpol), which actively responds to an external magnetic field. We incorporated reversible sensing using mechanochromic molecules in a shape memory thermoplastic matrix. Exposure to an alternating magnetic field (AMF) triggers shape recovery and facilitates damage repair. Magpol exhibited a linear strain response upto 150% strain and complete recovery after healing. We have demonstrated the use of this concept in a reusable biomedical device i.e., coated guidewires. Our findings offer a new synergistic method to bestow multifunctionality for applications ranging from medical device coatings to adaptive wing structures.

Example-based learning: comparing the effects of additionally providing three different integrative learning activities on physiotherapy intervention knowledge.

PubMed

Dyer, Joseph-Omer; Hudon, Anne; Montpetit-Tourangeau, Katherine; Charlin, Bernard; Mamede, Sílvia; van Gog, Tamara

2015-03-07

Example-based learning using worked examples can foster clinical reasoning. Worked examples are instructional tools that learners can use to study the steps needed to solve a problem. Studying worked examples paired with completion examples promotes acquisition of problem-solving skills more than studying worked examples alone. Completion examples are worked examples in which some of the solution steps remain unsolved for learners to complete. Providing learners engaged in example-based learning with self-explanation prompts has been shown to foster increased meaningful learning compared to providing no self-explanation prompts. Concept mapping and concept map study are other instructional activities known to promote meaningful learning. This study compares the effects of self-explaining, completing a concept map and studying a concept map on conceptual knowledge and problem-solving skills among novice learners engaged in example-based learning. Ninety-one physiotherapy students were randomized into three conditions. They performed a pre-test and a post-test to evaluate their gains in conceptual knowledge and problem-solving skills (transfer performance) in intervention selection. They studied three pairs of worked/completion examples in a digital learning environment. Worked examples consisted of a written reasoning process for selecting an optimal physiotherapy intervention for a patient. The completion examples were partially worked out, with the last few problem-solving steps left blank for students to complete. The students then had to engage in additional self-explanation, concept map completion or model concept map study in order to synthesize and deepen their knowledge of the key concepts and problem-solving steps. Pre-test performance did not differ among conditions. Post-test conceptual knowledge was higher (P < .001) in the concept map study condition (68.8 ± 21.8%) compared to the concept map completion (52.8 ± 17.0%) and self-explanation (52.2 ± 21.7%) conditions. Post-test problem-solving performance was higher (P < .05) in the self-explanation (63.2 ± 16.0%) condition compared to the concept map study (53.3 ± 16.4%) and concept map completion (51.0 ± 13.6%) conditions. Students in the self-explanation condition also invested less mental effort in the post-test. Studying model concept maps led to greater conceptual knowledge, whereas self-explanation led to higher transfer performance. Self-explanation and concept map study can be combined with worked example and completion example strategies to foster intervention selection.

Nanogenerators for Self-Powered Gas Sensing

NASA Astrophysics Data System (ADS)

Wen, Zhen; Shen, Qingqing; Sun, Xuhui

2017-10-01

Looking toward world technology trends over the next few decades, self-powered sensing networks are a key field of technological and economic driver for global industries. Since 2006, Zhong Lin Wang's group has proposed a novel concept of nanogenerators (NGs), including piezoelectric nanogenerator and triboelectric nanogenerator, which could convert a mechanical trigger into an electric output. Considering motion ubiquitously exists in the surrounding environment and for any most common materials used every day, NGs could be inherently served as an energy source for our daily increasing requirements or as one of self-powered environmental sensors. In this regard, by coupling the piezoelectric or triboelectric properties with semiconducting gas sensing characterization, a new research field of self-powered gas sensing has been proposed. Recent works have shown promising concept to realize NG-based self-powered gas sensors that are capable of detecting gas environment without the need of external power sources to activate the gas sensors or to actively generate a readout signal. Compared with conventional sensors, these self-powered gas sensors keep the approximate performance. Meanwhile, these sensors drastically reduce power consumption and additionally reduce the required space for integration, which are significantly suitable for the wearable devices. This paper gives a brief summary about the establishment and latest progress in the fundamental principle, updated progress and potential applications of NG-based self-powered gas sensing system. The development trend in this field is envisaged, and the basic configurations are also introduced.

High Latitude Precipitating Energy Flux and Joule Heating During Geomagnetic Storms Determined from AMPERE Field-aligned Currents

NASA Astrophysics Data System (ADS)

Robinson, R. M.; Zanetti, L. J.; Anderson, B. J.; Korth, H.; Samara, M.; Michell, R.; Grubbs, G. A., II; Hampton, D. L.; Dropulic, A.

2016-12-01

A high latitude conductivity model based on field-aligned currents measured by the Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) provides the means for complete specification of electric fields and currents at high latitudes. Based on coordinated measurements made by AMPERE and the Poker Flat Incoherent Scatter Radar, the model determines the most likely value of the ionospheric conductance from the direction, magnitude, and magnetic local time of the field-aligned current. A conductance model driven by field-aligned currents ensures spatial and temporal consistency between the calculated electrodynamic parameters. To validate the results, the Pedersen and Hall conductances were used to calculate the energy flux associated with the energetic particle precipitation. When integrated over the entire hemisphere, the total energy flux compares well with the Hemispheric Power Index derived from the OVATION-PRIME model. The conductances were also combined with the field-aligned currents to calculate the self-consistent electric field, which was then used to compute horizontal currents and Joule heating. The magnetic perturbations derived from the currents replicate most of the variations observed in ground-based magnetograms. The model was used to study high latitude particle precipitation, currents, and Joule heating for 24 magnetic storms. In most cases, the total energy input from precipitating particles and Joule heating exhibits a sharply-peaked maximum at the times of local minima in Dst, suggesting a close coupling between the ring current and the high latitude currents driven by the Region 2 field-aligned currents. The rapid increase and decrease of the high latitude energy deposition suggests an explosive transfer of energy from the magnetosphere to the ionosphere just prior to storm recovery.

Doubly self-consistent field theory of grafted polymers under simple shear in steady state

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

Suo, Tongchuan; Whitmore, Mark D., E-mail: mark-whitmore@umanitoba.ca

2014-03-21

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkmanmore » equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.« less

Refining boat electrofishing equipment to improve consistency and reduce harm to fish

USGS Publications Warehouse

Miranda, L.E.

2005-01-01

A major concern with electrofishing is the standardization of sampling equipment and methods, particularly when collections are used to monitor spatial and temporal changes in fish communities. Standardization can not only ensure that stock assessment is consistent - that is, the data collected over time and space have equal meaning and are not influenced by differences in gear or gear application - but also reduce injury by constraining power to ranges that are likely to immobilize fish but unlikely to harm them. Standardization of electrofishing equipment requires adjusting power output to keep constant the amount of power transferred to fish in diverse water conditions. In this study, the power level thresholds required to immobilize and injure fish under controlled laboratory conditions were identified for various size-species combinations and applied to establish power minima and maxima suitable for successful and safe boat electrofishing. The target settings identified allowed survival of 99.4% of the fish collected and held for 2-3 h during field trials; all the mortalities were small fish (???53 mm long). The standardization procedure described herein may be adapted to single boats or fleets and can promote consistency in electrofishing, although it does not completely avoid harm to fish. Because electrofishing is an active capture method applied to changing microenvironments, complete standardization and total avoidance of harm to individual fish are not feasible with present technology, but standardization of controllable variables is advisable.

Mean-field theory of active electrolytes: Dynamic adsorption and overscreening

NASA Astrophysics Data System (ADS)

Frydel, Derek; Podgornik, Rudolf

2018-05-01

We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of constituting ions. One feature of active dynamics is that particles adhere to hard surfaces, regardless of chemical properties of a surface and specifically in complete absence of any chemisorption or physisorption. To carry out the mean-field analysis of the system that is out of equilibrium, we develop the "mean-field simulation" technique, where the simulated system consists of charged parallel sheets moving on a line and obeying active dynamics, with the interaction strength rescaled by the number of sheets. The mean-field limit becomes exact in the limit of an infinite number of movable sheets.

Physical activity intervention effects on perceived stress in working mothers: the role of self-efficacy.

PubMed

Mailey, Emily L; McAuley, Edward

2014-01-01

Working mothers often report elevated stress, and efforts to improve their coping resources are needed to buffer the detrimental effects of stress on health. This study examined the impact of changes in physical activity, self-efficacy, and self-regulation across the course of a brief intervention on subsequent levels of stress in working mothers. Participants (N = 141) were randomly assigned to an intervention or control condition (2:1 ratio). The intervention was conducted in Illinois between March 2011 and January 2012 and consisted of two group-mediated workshop sessions with content based on social cognitive theory. Participants completed measures of physical activity, self-efficacy, self-regulation, and perceived stress at baseline, immediately postintervention, and 6-month follow-up. Stress levels declined across the 6-month period in both groups. Changes in stress were negatively associated with changes in self-efficacy and self-regulation among intervention participants only. Regression analyses revealed the intervention elicited short-term increases in physical activity, self-efficacy, and self-regulation, but only changes in self-efficacy predicted perceived stress at 6-month follow-up. These results suggest that enhancing self-efficacy is likely to improve working mothers' perceived capabilities to cope with stressors in their lives. Future interventions should continue to focus on increasing self-efficacy to promote improvements in physical activity and psychological well-being in this population.

From multisensory integration in peripersonal space to bodily self-consciousness: from statistical regularities to statistical inference.

PubMed

Noel, Jean-Paul; Blanke, Olaf; Serino, Andrea

2018-06-06

Integrating information across sensory systems is a critical step toward building a cohesive representation of the environment and one's body, and as illustrated by numerous illusions, scaffolds subjective experience of the world and self. In the last years, classic principles of multisensory integration elucidated in the subcortex have been translated into the language of statistical inference understood by the neocortical mantle. Most importantly, a mechanistic systems-level description of multisensory computations via probabilistic population coding and divisive normalization is actively being put forward. In parallel, by describing and understanding bodily illusions, researchers have suggested multisensory integration of bodily inputs within the peripersonal space as a key mechanism in bodily self-consciousness. Importantly, certain aspects of bodily self-consciousness, although still very much a minority, have been recently casted under the light of modern computational understandings of multisensory integration. In doing so, we argue, the field of bodily self-consciousness may borrow mechanistic descriptions regarding the neural implementation of inference computations outlined by the multisensory field. This computational approach, leveraged on the understanding of multisensory processes generally, promises to advance scientific comprehension regarding one of the most mysterious questions puzzling humankind, that is, how our brain creates the experience of a self in interaction with the environment. © 2018 The Authors. Annals of the New York Academy of Sciences published by Wiley Periodicals, Inc. on behalf of New York Academy of Sciences.

Suppression of Space Charge Induced Beam Halo in Nonlinear Focusing Channel

DOE PAGES

Batygin, Yuri Konstantinovich; Scheinker, Alexander; Kurennoy, Sergey; ...

2016-01-29

An intense non-uniform particle beam exhibits strong emittance growth and halo formation in focusing channels due to nonlinear space charge forces of the beam. This phenomenon limits beam brightness and results in particle losses. The problem is connected with irreversible distortion of phase space volume of the beam in conventional focusing structures due to filamentation in phase space. Emittance growth is accompanied by halo formation in real space, which results in inevitable particle losses. We discuss a new approach for solving a self-consistent problem for a matched non-uniform beam in two-dimensional geometry. The resulting solution is applied to the problemmore » of beam transport, while avoiding emittance growth and halo formation by the use of nonlinear focusing field. Conservation of a beam distribution function is demonstrated analytically and by particle-in-cell simulation for a beam with a realistic beam distribution.« less

Initial mechanisms for the decomposition of electronically excited energetic materials: 1,5′-BT, 5,5′-BT, and AzTT

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

Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu

2015-03-28

Decomposition of nitrogen-rich energetic materials 1,5′-BT, 5,5′-BT, and AzTT (1,5′-Bistetrazole, 5,5′-Bistetrazole, and 5-(5-azido-(1 or 4)H-1,2,4-triazol-3-yl)tetrazole, respectively), following electronic state excitation, is investigated both experimentally and theoretically. The N{sub 2} molecule is observed as an initial decomposition product from the three materials, subsequent to UV excitation, with a cold rotational temperature (<30 K). Initial decomposition mechanisms for these three electronically excited materials are explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) level illustrate that conical intersections play an essential role in the decomposition mechanism. Electronically excited S{sub 1} molecules can non-adiabatically relaxmore » to their ground electronic states through (S{sub 1}/S{sub 0}){sub CI} conical intersections. 1,5′-BT and 5,5′-BT materials have several (S{sub 1}/S{sub 0}){sub CI} conical intersections between S{sub 1} and S{sub 0} states, related to different tetrazole ring opening positions, all of which lead to N{sub 2} product formation. The N{sub 2} product for AzTT is formed primarily by N–N bond rupture of the –N{sub 3} group. The observed rotational energy distributions for the N{sub 2} products are consistent with the final structures of the respective transition states for each molecule on its S{sub 0} potential energy surface. The theoretically derived vibrational temperature of the N{sub 2} product is high, which is similar to that found for energetic salts and molecules studied previously.« less

Shape coexistence and β decay of 70Br within a beyond-mean-field approach

NASA Astrophysics Data System (ADS)

Petrovici, A.

2018-02-01

β -decay properties of the odd-odd N =Z 70Br nucleus are self-consistently explored within the beyond-mean-field complex excited vampir variational model using an effective interaction obtained from a nuclear matter G -matrix based on the charge-dependent Bonn CD potential and an adequate model space. Results on superallowed Fermi β decay of the ground state and Gamow-Teller decay of the 9+ isomer in 70Br correlated with the shape coexistence and mixing effects on the structure and electromagnetic properties of the populated states in the daughter nucleus 70Se are presented and compared with available data.

Psychogeography in the Age of the Quantified Self — Mental Map modelling with Georeferenced Personal Activity Data

NASA Astrophysics Data System (ADS)

Meier, Sebastian; Glinka, Katrin

2018-05-01

Personal and subjective perceptions of urban space have been a focus of various research projects in the area of cartography, geography, and related fields such as urban planning. This paper illustrates how personal georeferenced activity data can be used in algorithmic modelling of certain aspects of mental maps and customised spatial visualisations. The technical implementation of the algorithm is accompanied by a preliminary study which evaluates the performance of the algorithm. As a linking element between personal perception, interpretation, and depiction of space and the field of cartography and geography, we include perspectives from artistic practice and cultural theory. By developing novel visualisation concepts based on personal data, the paper in part mitigates the challenges presented by user modelling that is, amongst others, used in LBS applications.

Hysteretic dynamics of active particles in a periodic orienting field

PubMed Central

Romensky, Maksym; Scholz, Dimitri; Lobaskin, Vladimir

2015-01-01

Active motion of living organisms and artificial self-propelling particles has been an area of intense research at the interface of biology, chemistry and physics. Significant progress in understanding these phenomena has been related to the observation that dynamic self-organization in active systems has much in common with ordering in equilibrium condensed matter such as spontaneous magnetization in ferromagnets. The velocities of active particles may behave similar to magnetic dipoles and develop global alignment, although interactions between the individuals might be completely different. In this work, we show that the dynamics of active particles in external fields can also be described in a way that resembles equilibrium condensed matter. It follows simple general laws, which are independent of the microscopic details of the system. The dynamics is revealed through hysteresis of the mean velocity of active particles subjected to a periodic orienting field. The hysteresis is measured in computer simulations and experiments on unicellular organisms. We find that the ability of the particles to follow the field scales with the ratio of the field variation period to the particles' orientational relaxation time, which, in turn, is related to the particle self-propulsion power and the energy dissipation rate. The collective behaviour of the particles due to aligning interactions manifests itself at low frequencies via increased persistence of the swarm motion when compared with motion of an individual. By contrast, at high field frequencies, the active group fails to develop the alignment and tends to behave like a set of independent individuals even in the presence of interactions. We also report on asymptotic laws for the hysteretic dynamics of active particles, which resemble those in magnetic systems. The generality of the assumptions in the underlying model suggests that the observed laws might apply to a variety of dynamic phenomena from the motion of synthetic active particles to crowd or opinion dynamics. PMID:26040594

Adventures in Topological Field Theory

NASA Astrophysics Data System (ADS)

Horne, James H.

1990-01-01

This thesis consists of 5 parts. In part I, the topological Yang-Mills theory and the topological sigma model are presented in a superspace formulation. This greatly simplifies the field content of the theories, and makes the Q-invariance more obvious. The Feynman rules for the topological Yang -Mills theory are derived. We calculate the one-loop beta-functions of the topological sigma model in superspace. The lattice version of these theories is presented. The self-duality constraints of both models lead to spectrum doubling. In part II, we show that conformally invariant gravity in three dimensions is equivalent to the Yang-Mills gauge theory of the conformal group in three dimensions, with a Chern-Simons action. This means that conformal gravity is finite and exactly soluble. In part III, we derive the skein relations for the fundamental representations of SO(N), Sp(2n), Su(m| n), and OSp(m| 2n). These relations can be used recursively to calculate the expectation values of Wilson lines in three-dimensional Chern-Simons gauge theory with these gauge groups. A combination of braiding and tying of Wilson lines completely describes the skein relations. In part IV, we show that the k = 1 two dimensional gravity amplitudes at genus 3 agree precisely with the results from intersection theory on moduli space. Predictions for the genus 4 intersection numbers follow from the two dimensional gravity theory. In part V, we discuss the partition function in two dimensional gravity. For the one matrix model at genus 2, we use the partition function to derive a recursion relation. We show that the k = 1 amplitudes completely determine the partition function at arbitrary genus. We present a conjecture for the partition function for the arbitrary topological field theory coupled to topological gravity.

The Effects of Automated Prompting and Self-Monitoring on Homework Completion for a Student with Attention Deficit Hyperactivity Disorder

ERIC Educational Resources Information Center

Blicha, Amy; Belfiore, Phillip J.

2013-01-01

This study examined the effects of an intervention consisting of automated prompting and self-monitoring on the level of independent homework task completion for an elementary-age student with attention deficit hyperactivity disorder (ADHD). Instituting a single subject, within series ABAB design, the results showed a consistent increase and…

Metrication report to the Congress. 1991 activities and 1992 plans

NASA Technical Reports Server (NTRS)

1991-01-01

During 1991, NASA approved a revised metric use policy and developed a NASA Metric Transition Plan. This Plan targets the end of 1995 for completion of NASA's metric initiatives. This Plan also identifies future programs that NASA anticipates will use the metric system of measurement. Field installations began metric transition studies in 1991 and will complete them in 1992. Half of NASA's Space Shuttle payloads for 1991, and almost all such payloads for 1992, have some metric-based elements. In 1992, NASA will begin assessing requirements for space-quality piece parts fabricated to U.S. metric standards, leading to development and qualification of high priority parts.

Influence of spacing and depth of planting to growth and yield of arrowroot (Marantha arundinacea)

NASA Astrophysics Data System (ADS)

Qodliyati, M.; Supriyono; Nyoto, S.

2018-03-01

This study was conducted to determine the optimum spacing and depth of planting to the growth and yield of arrowroot. This research was conducted at the Experimental Field of Agriculture Faculty, Sebelas Maret University on Jumantono, Karanganyar. This research was conducted using Randomized Completely Block Design (RCBD) with two treatment factors of plant spacing and depth of planting. Plant spacing consists of 3 levels, including J1 (30×30 cm), J2 (30×40 cm) and J3 (30×50 cm). Depth of planting consists of 2 levels which are K1 (10 cm) and K2 (20 cm). Data were analyzed by DMRT (Duncan’s Multiple Range Test) at 5% significance level. The results showed that spacing of 30×50 cm have significantly higher plant height, tuber (common names of rhizome) length, and tuber weight per plant. The depth of 20 cm gives a higher yield on the number of tubers per plant and tuber weight per plot variables. Both treatments have no significant interaction on growth and yield.

The unrestricted Hartree-Fock self consistent field calculation for spin density wave state in metallic carbon nanotube

NASA Astrophysics Data System (ADS)

Kobayashi, Katsushi

1997-06-01

The possibility of a spin density wave (SDW) state in a metallic carbon nanotube (CN) and its electronic properties are investigated within the Hartree-Fock self consistent field (SCF) energy-band calculation. Two kinds of spatial SDW states are assumed in this study. Each assumed SDW on the wave function is constructed with the degenerate π orbital in the metallic CN system. The results calculated for the one SDW model of CN always have a relative stability (˜ 0.1 eV/cell) in SCF total energy compared with the original model in which no SDW is assumed. All the results calculated for another SDW model are completely equal to the original one. Moreover, in the energy dispersion of the former stable SDW model, the degenerate π level found in the original model disappears and the band gap (3-5 eV) occurs around at the Fermi level. The energetic stability and the band gap are also found in the π-electron band calculation within the Hubbard Hamiltonian.

Design and performance of an integrated ground and space sensor web for monitoring active volcanoes.

NASA Astrophysics Data System (ADS)

Lahusen, Richard; Song, Wenzhan; Kedar, Sharon; Shirazi, Behrooz; Chien, Steve; Doubleday, Joshua; Davies, Ashley; Webb, Frank; Dzurisin, Dan; Pallister, John

2010-05-01

An interdisciplinary team of computer, earth and space scientists collaborated to develop a sensor web system for rapid deployment at active volcanoes. The primary goals of this Optimized Autonomous Space In situ Sensorweb (OASIS) are to: 1) integrate complementary space and in situ (ground-based) elements into an interactive, autonomous sensor web; 2) advance sensor web power and communication resource management technology; and 3) enable scalability for seamless addition sensors and other satellites into the sensor web. This three-year project began with a rigorous multidisciplinary interchange that resulted in definition of system requirements to guide the design of the OASIS network and to achieve the stated project goals. Based on those guidelines, we have developed fully self-contained in situ nodes that integrate GPS, seismic, infrasonic and lightning (ash) detection sensors. The nodes in the wireless sensor network are linked to the ground control center through a mesh network that is highly optimized for remote geophysical monitoring. OASIS also features an autonomous bidirectional interaction between ground nodes and instruments on the EO-1 space platform through continuous analysis and messaging capabilities at the command and control center. Data from both the in situ sensors and satellite-borne hyperspectral imaging sensors stream into a common database for real-time visualization and analysis by earth scientists. We have successfully completed a field deployment of 15 nodes within the crater and on the flanks of Mount St. Helens, Washington. The demonstration that sensor web technology facilitates rapid network deployments and that we can achieve real-time continuous data acquisition. We are now optimizing component performance and improving user interaction for additional deployments at erupting volcanoes in 2010.

Computationally efficient simulation of electrical activity at cell membranes interacting with self-generated and externally imposed electric fields

NASA Astrophysics Data System (ADS)

Agudelo-Toro, Andres; Neef, Andreas

2013-04-01

Objective. We present a computational method that implements a reduced set of Maxwell's equations to allow simulation of cells under realistic conditions: sub-micron cell morphology, a conductive non-homogeneous space and various ion channel properties and distributions. Approach. While a reduced set of Maxwell's equations can be used to couple membrane currents to extra- and intracellular potentials, this approach is rarely taken, most likely because adequate computational tools are missing. By using these equations, and introducing an implicit solver, numerical stability is attained even with large time steps. The time steps are limited only by the time development of the membrane potentials. Main results. This method allows simulation times of tens of minutes instead of weeks, even for complex problems. The extracellular fields are accurately represented, including secondary fields, which originate at inhomogeneities of the extracellular space and can reach several millivolts. We present a set of instructive examples that show how this method can be used to obtain reference solutions for problems, which might not be accurately captured by the traditional approaches. This includes the simulation of realistic magnitudes of extracellular action potential signals in restricted extracellular space. Significance. The electric activity of neurons creates extracellular potentials. Recent findings show that these endogenous fields act back onto the neurons, contributing to the synchronization of population activity. The influence of endogenous fields is also relevant for understanding therapeutic approaches such as transcranial direct current, transcranial magnetic and deep brain stimulation. The mutual interaction between fields and membrane currents is not captured by today's concepts of cellular electrophysiology, including the commonly used activation function, as those concepts are based on isolated membranes in an infinite, isopotential extracellular space. The presented tool makes simulations with detailed morphology and implicit interactions of currents and fields available to the electrophysiology community.

Self-completeness and the generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Isi, Maximiliano; Mureika, Jonas; Nicolini, Piero

2014-03-01

The generalized uncertainty principle discloses a self-complete characteristic of gravity, namely the possibility of masking any curvature singularity behind an event horizon as a result of matter compression at the Planck scale. In this paper we extend the above reasoning in order to overcome some current limitations to the framework, including the absence of a consistent metric describing such Planck-scale black holes. We implement a minimum-size black hole in terms of the extremal configuration of a neutral non-rotating metric, which we derived by mimicking the effects of the generalized uncertainty principle via a short scale modified version of Einstein gravity. In such a way, we find a self- consistent scenario that reconciles the self-complete character of gravity and the generalized uncertainty principle.

Self-completeness and the generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Isi, Maximiliano; Mureika, Jonas; Nicolini, Piero

2013-11-01

The generalized uncertainty principle discloses a self-complete characteristic of gravity, namely the possibility of masking any curvature singularity behind an event horizon as a result of matter compression at the Planck scale. In this paper we extend the above reasoning in order to overcome some current limitations to the framework, including the absence of a consistent metric describing such Planck-scale black holes. We implement a minimum-size black hole in terms of the extremal configuration of a neutral non-rotating metric, which we derived by mimicking the effects of the generalized uncertainty principle via a short scale modified version of Einstein gravity. In such a way, we find a self-consistent scenario that reconciles the self-complete character of gravity and the generalized uncertainty principle.

Self-consistency in the phonon space of the particle-phonon coupling model

NASA Astrophysics Data System (ADS)

Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

2018-04-01

In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

A simple quantum mechanical treatment of scattering in nanoscale transistors

NASA Astrophysics Data System (ADS)

Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.

2003-05-01

We present a computationally efficient, two-dimensional quantum mechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantum mechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.

The DOSIS and DOSIS 3D Experiments onboard the International Space Station - Results from the Active DOSTEL Instruments

NASA Astrophysics Data System (ADS)

Burmeister, Soenke; Berger, Thomas; Reitz, Guenther; Beaujean, Rudolf; Boehme, Matthias; Haumann, Lutz; Labrenz, Johannes; Kortmann, Onno

2012-07-01

Besides the effects of the microgravity environment, and the psychological and psychosocial problems experienced in confined spaces, radiation is the main health detriment for long duration human space missions. The radiation environment encountered in space differs in nature from that on earth, consisting mostly of high energetic ions from protons up to iron, resulting in radiation levels far exceeding the ones present on earth for occupational radiation workers. Accurate knowledge of the physical characteristics of the space radiation field in dependence on the solar activity, the orbital parameters and the different shielding configurations of the International Space Station ISS is therefore needed. For the investigation of the spatial and temporal distribution of the radiation field inside the European COLUMBUS module the experiment DOSIS (Dose Distribution Inside the ISS) under the lead of DLR was launched on July 15th 2009 with STS-127 to the ISS. The experimental package was transferred from the Space Shuttle into COLUMBUS on July 18th. It consists of a combination of passive detector packages (PDP) distributed at 11 locations inside the European Columbus Laboratory and two active radiation detectors (DOSTELs) with a DDPU (DOSTEL Data and Power Unit) in a nomex pouch (DOSIS MAIN BOX) mounted at a fixed location beneath the European Physiology Module rack (EPM) inside COLUMBUS. The DOSTELs measured during the lowest solar minimum conditions in the space age from July 18th 2009 to June 16th 2011. In July 2011 the active hardware was transferred to ground for refurbishment and preparation for the DOSIS-3D experiment. The hardware will be launched with the Soyuz 30S flight to the ISS on May 15th 2012 and activated approximately ten days later. Data will be transferred from the DOSTEL units to ground via the EPM rack which is activated approximately every four weeks for this action. First Results for the active DOSIS-3D measurements such as count rate profiles, dose rates and LET spectra will be presented in comparison to the data of the DOSIS experiment as well as the DOSMAP experiment which has been performed during solar maximum in 2001.

Self-consistent electrostatic potential due to trapped plasma in the magnetosphere

NASA Technical Reports Server (NTRS)

Miller, Ronald H.; Khazanov, George V.

1993-01-01

A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).

Functional consistency across two behavioural modalities: fire-setting and self-harm in female special hospital patients.

PubMed

Miller, Sarah; Fritzon, Katarina

2007-01-01

Fire-setting and self-harm behaviours among women in high security special hospitals may be understood using Shye's Action System Theory (AST) in which four functional modes are recognized: 'adaptive', 'expressive', 'integrative', and 'conservative'. To test for relationships between different forms of fire-setting and self-harm behaviours and AST modes among women in special hospital, and for consistency within modes across the two behaviours. Clinical case files evidencing both fire-setting and self-harm behaviours (n = 50) were analysed for content, focusing on incident characteristics. A total of 29 fire-setting and 22 self-harm variables were analysed using Smallest Space Analysis (SSA). Chi-square and Spearman's rho (rho) analyses were used to determine functional consistency across behavioural modes. Most women showed one predominant AST mode in fire-setting (n = 39) and self-harm (n = 35). Significant positive correlations were found between integrative and adaptive modes of functioning. The lack of correlation between conservative and expressive modes reflects the differing behaviours used in each activity. Despite this, significant cross-tabulations revealed that each woman had parallel fire-setting and self-harm styles. Findings suggest that, for some women, setting fires and self harm fulfil a similar underlying function. Support is given to AST as a way of furthering understanding of damaging behaviours, whether self- or other-inflicted. Copyright 2007 John Wiley & Sons, Ltd.

Four-Dimensional Continuum Gyrokinetic Code: Neoclassical Simulation of Fusion Edge Plasmas

NASA Astrophysics Data System (ADS)

Xu, X. Q.

2005-10-01

We are developing a continuum gyrokinetic code, TEMPEST, to simulate edge plasmas. Our code represents velocity space via a grid in equilibrium energy and magnetic moment variables, and configuration space via poloidal magnetic flux and poloidal angle. The geometry is that of a fully diverted tokamak (single or double null) and so includes boundary conditions for both closed magnetic flux surfaces and open field lines. The 4-dimensional code includes kinetic electrons and ions, and electrostatic field-solver options, and simulates neoclassical transport. The present implementation is a Method of Lines approach where spatial finite-differences (higher order upwinding) and implicit time advancement are used. We present results of initial verification and validation studies: transition from collisional to collisionless limits of parallel end-loss in the scrape-off layer, self-consistent electric field, and the effect of the real X-point geometry and edge plasma conditions on the standard neoclassical theory, including a comparison of our 4D code with other kinetic neoclassical codes and experiments.

Physical perceptions and self-concept in athletes with muscle dysmorphia symptoms.

PubMed

González-Martí, Irene; Fernández Bustos, Juan Gregorio; Hernández-Martínez, Andrea; Contreras Jordán, Onofre Ricardo

2014-01-01

Individuals affected by Muscle Dysmorphia (MD; body image disorder based on the sub estimation of muscle size), practice weightlifting in order to alleviate their muscular dissatisfaction. Although physical activity is associated with increased physical self-perception, we assume that this was not reproduced in full in people with MD. The study sample consisted of 734 weightlifters and bodybuilders, 562 men and 172 women, who completed the Escala de Satisfacción Muscular, the Physical Self-Concept Questionnaire, and from whom measures of body fat and Fat -Free Mass Index (FFMI) were obtained. The results showed that people suffering from MD symptoms, overall, have poorer physical self-concept perceptions (F = 18.46 - 34.77, p < .01).

Progress toward ultra-stable lasers for use in space

NASA Technical Reports Server (NTRS)

Buoncristiani, A. M.; Sandford, S. P.; Amundsen, R. M.

1992-01-01

This is a summary of a research project that has come to be known as SUNLITE, initially standing for Stanford University - NASA laser in space technology experiment. It involves scientists from the NASA Langley Research Center (LaRC), Stanford University, the National Institute of Standards and Technology (NIST), and the Joint Institute for Laboratory Astrophysics (JILA), and a growing number of other institutions. The long range objective of the SUNLITE effort is to examine the fundamental linewidth and frequency stability limits of an actively stabilized laser oscillator in the microgravity and vibration-free environment of space. The ground-based SUNLITE activities supporting that objective will develop a space-qualified, self-contained and completely automated terahertz oscillator stabilized to a linewidth of less than 3 Hz, along with a measurement system capable of determining laser linewidth to one part in 10(exp 16). The purpose of this paper is to discuss the critical technologies needed to place stabilized lasers in space and to describe the progress made by the SUNLITE project to develop these technologies.

An exploration of Early Childhood Education students’ knowledge and preparation to facilitate physical activity for preschoolers: a cross-sectional study

PubMed Central

2014-01-01

Background Early childhood educators play an important role in influencing preschoolers’ physical activity levels. The current study sought to explore Early Childhood Education (ECE) students’ physical activity-related knowledge and educational experience during their formal training in Ontario. Methods A total of 1,113 ECE students from 20 Ontario Colleges completed the study survey (online or on paper), which examined students’ physical activity course content; awareness of physical activity guidelines; understanding of health-related benefits of physical activity; self-efficacy to facilitate physical activity for preschoolers; self-reported physical activity levels; as well as physical activity-related resource needs. Descriptive statistics and independent samples t-tests were used to analyze the quantitative findings. Results Survey results identified that 72.1% of ECE students had not completed any physical activity/physical education specific courses, while only 28.7% were familiar with, and 2.0% accurately reported, the Canadian Physical Activity Guidelines for the Early Years. Only 10.5% of ECE students reported personal physical activity behaviors consistent with national recommendations for adults (150 minutes/week). ECE students’ mean overall task self-efficacy to facilitate physical activity was 7.37 (SD = 1.64). Self-efficacy was significantly higher (p < .05) when students had taken one or more courses devoted to physical activity/physical education, as well as when students engaged in sufficient physical activity to meet the national guidelines for adults (p < .05). Conclusions The results indicate that the current ECE college curriculum represents an excellent opportunity to provide future childcare providers with enriched physical activity-related training and support, such as physical activity guidelines, workshops, and new ideas for activities. Emphasizing the health benefits of physical activity for adults might be important in light of ECE students’ low self-reported physical activity levels. PMID:25034415

Physical activity, mindfulness meditation, or heart rate variability biofeedback for stress reduction: a randomized controlled trial.

PubMed

van der Zwan, Judith Esi; de Vente, Wieke; Huizink, Anja C; Bögels, Susan M; de Bruin, Esther I

2015-12-01

In contemporary western societies stress is highly prevalent, therefore the need for stress-reducing methods is great. This randomized controlled trial compared the efficacy of self-help physical activity (PA), mindfulness meditation (MM), and heart rate variability biofeedback (HRV-BF) in reducing stress and its related symptoms. We randomly allocated 126 participants to PA, MM, or HRV-BF upon enrollment, of whom 76 agreed to participate. The interventions consisted of psycho-education and an introduction to the specific intervention techniques and 5 weeks of daily exercises at home. The PA exercises consisted of a vigorous-intensity activity of free choice. The MM exercises consisted of guided mindfulness meditation. The HRV-BF exercises consisted of slow breathing with a heart rate variability biofeedback device. Participants received daily reminders for their exercises and were contacted weekly to monitor their progress. They completed questionnaires prior to, directly after, and 6 weeks after the intervention. Results indicated an overall beneficial effect consisting of reduced stress, anxiety and depressive symptoms, and improved psychological well-being and sleep quality. No significant between-intervention effect was found, suggesting that PA, MM, and HRV-BF are equally effective in reducing stress and its related symptoms. These self-help interventions provide easily accessible help for people with stress complaints.

Establishing a framework for studying the emerging cislunar economy

NASA Astrophysics Data System (ADS)

Entrena Utrilla, Carlos Manuel

2017-12-01

Recent developments from the New Space industry have seen the appearance of a number of new companies interested in the creation of a self-sustained economy in cislunar space. Industries such as asteroid mining, Moon mining, and on-orbit manufacturing require the existence of a developed economy in space for the business cases to close in the long term, without the need to have the government as a permanent anchor customer. However, most studies and business plans do not consider the global picture of the cislunar economy, and only work with Earth-based activities when evaluating possible customers and competition. This work aims to set the framework for the study of the cislunar economy as a whole by identifying the market verticals that will form the basis of the economic activities in cislunar space, focusing on activities that create value in space for space. The prospective cislunar market verticals are identified based on a comprehensive review of current space activities and of proposed future business cases. This framework can be expanded in the future with evaluations of market sizes and relationships between verticals to inform business plans and investment decisions. The study was performed during the first two months in the summer of 2016 as part of the author's internship at NASA's Space Portal Office to complete the International Space University Master of Space Studies.

Theory Into Practice: Applying Lessons Learned From Retention Studies To Build A Diverse Graduate Community

NASA Astrophysics Data System (ADS)

Gross, N. A.; Lopez, R.; Hughes, W. J.

2008-03-01

The Center for Integrated Space Weather Modeling (CISM) is a nationally distributed research program that focuses its activities around building a comprehensive physics-based numerical simulation model that describes the space environment from the Sun to the Earth. As a Science and Technology Center (STC) funded by the National Science Foundation (NSF), CISM is committed to training the next generation of space physicists and imbuing them with an understanding of the Sun & Earth as a system. CISM has fostered a thriving, diverse community of graduate students actively engaged in CISM research and related activities. The Center's goal for these students is for them to not only graduate with a strong understanding of their research field, but also with knowledge of related research areas and relationships with other young professionals who work in those areas. To meet this goal, CISM sponsors graduate activities such as graduate retreats, a graduate online community, graduate video conferences, and provides professional interactions with leaders in the field. These activities are designed to develop peer to peer relationships and are exactly the sort of activities that will engage new students in the community. This paper will describe these activities and show that they are consistent with the needs of graduate students as identified in the limited literature on persistence in graduate education. These activities are also consistent with the conclusions about the well studied problem of retention at the undergraduate level. Activities that help to increase retention will also increase the value of diversity recruitment programs, since it will increase the likeliness that these students will persist to graduation.

Defense Acquisitions. Missile Defense Agency Fields Initial Capability but Falls Short of Original Goals

DTIC Science & Technology

2006-03-01

Implementation Plan MAP Missile Defense System Assurance Provisions MDA Missile Defense System NASA National Aeronautics and Space Administration NFIRE ...fourth element, KEI, also delayed some activities related to its Near Field Infrared Experiment ( NFIRE ), which is being conducted to gather data on the...to complete a number of tasks that would have enabled it to conduct the NFIRE experiment. The experiment places sensors aboard a satellite that

After the crash: research-based theater for knowledge transfer.

PubMed

Colantonio, Angela; Kontos, Pia C; Gilbert, Julie E; Rossiter, Kate; Gray, Julia; Keightley, Michelle L

2008-01-01

The aim of this project was to develop and evaluate a research-based dramatic production for the purpose of transferring knowledge about traumatic brain injury (TBI) to health care professionals, managers, and decision makers. Using results drawn from six focus group discussions with key stakeholders (consumers, informal caregivers, and health care practitioners experienced in the field of TBI) and relevant scientific literature, a 50-minute play was produced for the purpose of conveying the experiences of TBI survivors, informal care providers, and health practitioners and best practice for TBI care. A self-administered postperformance survey was distributed to audience members at the end of four performances in Ontario, Canada, to evaluate the play's efficacy. Two hundred ninety-one questionnaires were completed. The questionnaire had five questions scored on a 5-item Likert scale with space for open-ended comments. Consistently high mean scores from the questionnaires indicate that theater is a highly efficacious and engaging method of knowledge transfer, particularly for complex material that deals with human emotion and interpersonal relationships. Responses supported the effectiveness of drama as a knowledge translation strategy and identified its potential to impact practice positively.

Efficacy and Mediation of a Theory-Based Physical Activity Intervention for African American Men Who Have Sex with Men: A Randomized Controlled Trial.

PubMed

Zhang, Jingwen; Jemmott, John B; O'Leary, Ann; Stevens, Robin; Jemmott, Loretta Sweet; Icard, Larry D; Hsu, Janet; Rutledge, Scott E

2017-02-01

Few trials have tested physical-activity interventions among sexual minorities, including African American men who have sex with men (MSM). We examined the efficacy and mediation of the Being Responsible for Ourselves (BRO) physical-activity intervention among African American MSM. African American MSM were randomized to the physical-activity intervention consisting of three 90-min one-on-one sessions or an attention-matched control intervention and completed pre-intervention, immediately post-intervention, and 6- and 12-month post-intervention audio computer-based surveys. Of the 595 participants, 503 completed the 12-month follow-up. Generalized estimating equation models revealed that the intervention increased self-reported physical activity compared with the control intervention, adjusted for pre-intervention physical activity. Mediation analyses suggested that the intervention increased reasoned action approach variables, subjective norm and self-efficacy, increasing intention immediately post-intervention, which increased physical activity during the follow-up period. Interventions targeting reasoned action approach variables may contribute to efforts to increase African American MSM's physical activity. The trial was registered with the ClinicalTrials.gov Identifier NCT02561286 .

Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

DOE PAGES

Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.; ...

2015-10-02

Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H 2TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm –1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm –1, E = 0.1(2) cm –1 and D = 13.4(6) cm –1, E = 0.3(6) cm –1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm –1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series.more » The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6A 1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d 5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX 6 3- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies e λ X (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend. Furthermore, D parameters from CASSCF and NEVPT2 results have been calibrated against those from the INS data, yielding a predictive power of these approaches. Methods to improve the quantitative agreement between ab initio calculated and experimental D and spectroscopic transitions for high-spin Fe(III) complexes are proposed.« less

Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.

PubMed

Stavretis, Shelby E; Atanasov, Mihail; Podlesnyak, Andrey A; Hunter, Seth C; Neese, Frank; Xue, Zi-Ling

2015-10-19

Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H₂TPP = tetraphenylporphyrin) have been directly determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm⁻¹ for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm⁻¹, E = 0.1(2) cm⁻¹ and D = 13.4(6) cm⁻¹, E = 0.3(6) cm⁻¹ for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm⁻¹ for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the ⁶A₁ ground state. D was calculated from wave functions of the electronic multiplets spanned by the d⁵ configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX₆³⁻ complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies e(λ)(X) (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend. D parameters from CASSCF and NEVPT2 results have been calibrated against those from the INS data, yielding a predictive power of these approaches. Methods to improve the quantitative agreement between ab initio calculated and experimental D and spectroscopic transitions for high-spin Fe(III) complexes are proposed.

Development of high performance particle in cell code for the exascale age

NASA Astrophysics Data System (ADS)

Lapenta, Giovanni; Amaya, Jorge; Gonzalez, Diego; Deep-Est H2020 Consortium Collaboration

2017-10-01

Magnetized plasmas are most effectively described by magneto-hydrodynamics, MHD, a fluid theory based on describing some fields defined in space: electromagnetic fields, density, velocity and temperature of the plasma. However, microphysics processes need kinetic theory, where statistical distributions of particles are governed by the Boltzmann equation. While fluid models are based on the ordinary space and time, kinetic models require a six dimensional space, called phase space, besides time. The two methods are not separated but rather interact to determine the system evolution. Arriving at a single self-consistent model is the goal of our research. We present a new approach developed with the goal of extending the reach of kinetic models to the fluid scales. Kinetic models are a higher order description and all fluid effects are included in them. However, the cost in terms of computing power is much higher and it has been so far prohibitively expensive to treat space weather events fully kinetically. We have now designed a new method capable of reducing that cost by several orders of magnitude making it possible for kinetic models to study macroscopic systems. H2020 Deep-EST consortium (European Commission).

Lowest triplet (n, π*) electronic state of acrolein: Determination of structural parameters by cavity ringdown spectroscopy and quantum-chemical methods

NASA Astrophysics Data System (ADS)

Hlavacek, Nikolaus C.; McAnally, Michael O.; Drucker, Stephen

2013-02-01

The cavity ringdown absorption spectrum of acrolein (propenal, CH2=CH—CH=O) was recorded near 412 nm, under bulk-gas conditions at room temperature and in a free-jet expansion. The measured spectral region includes the 0^0_0 band of the T1(n, π*) ← S0 system. We analyzed the 0^0_0 rotational contour by using the STROTA computer program [R. H. Judge et al., J. Chem. Phys. 103, 5343 (1995)], 10.1063/1.470569, which incorporates an asymmetric rotor Hamiltonian for simulating and fitting singlet-triplet spectra. We used the program to fit T1(n, π*) inertial constants to the room-temperature contour. The determined values (cm-1), with 2σ confidence intervals, are A = 1.662 ± 0.003, B = 0.1485 ± 0.0006, C = 0.1363 ± 0.0004. Linewidth analysis of the jet-cooled spectrum yielded a value of 14 ± 2 ps for the lifetime of isolated acrolein molecules in the T1(n, π*), v = 0 state. We discuss the observed lifetime in the context of previous computational work on acrolein photochemistry. The spectroscopically derived inertial constants for the T1(n, π*) state were used to benchmark a variety of computational methods. One focus was on complete active space methods, such as complete active space self-consistent field (CASSCF) and second-order perturbation theory with a CASSCF reference function (CASPT2), which are applicable to excited states. We also examined the equation-of-motion coupled-cluster and time-dependent density function theory excited-state methods, and finally unrestricted ground-state techniques, including unrestricted density functional theory and unrestricted coupled-cluster theory with single and double and perturbative triple excitations. For each of the above methods, we or others [O. S. Bokareva et al., Int. J. Quantum Chem. 108, 2719 (2008)], 10.1002/qua.21803 used a triple zeta-quality basis set to optimize the T1(n, π*) geometry of acrolein. We find that the multiconfigurational methods provide the best agreement with fitted inertial constants, while the economical unrestricted Perdew-Burke-Ernzerhof exchange-correlation hybrid functional (UPBE0) technique performs nearly as well.

Space, ethics and society. A CMES study

NASA Astrophysics Data System (ADS)

Arnould, Jacques

2001-03-01

Ethical issues have for long been limited to the fields of medicine and biotechnology, whereas to-day such matters encompass a growing number of engineering activities. 21 st century citizens are more equiring about technoscientific claims and accomplishments. Has their impact on society and the ecological environment been measured and quantified? With all this accumulated knowledge and progress do they have the ability and means to resolve these self-created difficulties? Or will a totally new approach have to be sought? The debates include space activity not only because of the public funding needed but also because of the possible consequences on humans as well as the terrestrial, orbital or outer environment. Since the fall of 1998, CNES has undertaken the study of the role played by space activities in to-day's society and that of the future, seeking to clarify the objectives of the former with the expectations of the latter, and how they converge. The purpose of this study is to determine precisely the ethical responsibility of the space agencies and to pursue more sociological and philosophical research on the ethical scope of space activities.

Two Way Coupling RAM-SCB to the Space Weather Modeling Framework

NASA Astrophysics Data System (ADS)

Welling, D. T.; Jordanova, V. K.; Zaharia, S. G.; Toth, G.

2010-12-01

The Ring current Atmosphere interaction Model with Self-Consistently calculated 3D Magnetic field (RAM-SCB) has been used to successfully study inner magnetosphere dynamics during different solar wind and magnetosphere conditions. Recently, one way coupling of RAM-SCB with the Space Weather Modeling Framework (SWMF) has been achieved to replace all data or empirical inputs with those obtained through first-principles-based codes: magnetic field and plasma flux outer boundary conditions are provided by the Block Adaptive Tree Solar wind Roe-type Upwind Scheme (BATS-R-US) MHD code, convection electric field is provided by the Ridley Ionosphere Model (RIM), and ion composition is provided by the Polar Wind Outflow Model (PWOM) combined with a multi-species MHD approach. These advances, though creating a powerful inner magnetosphere virtual laboratory, neglect the important mechanisms through which the ring current feeds back into the whole system, primarily the stretching of the magnetic field lines and shielding of the convection electric field through strong region two Field Aligned Currents (FACs). In turn, changing the magnetosphere in this way changes the evolution of the ring current. To address this shortcoming, the coupling has been expanded to include feedback from RAM-SCB to the other coupled codes: region two FACs are returned to the RIM while total plasma pressure is used to nudge the MHD solution towards the RAM-SCB values. The impacts of the two way coupling are evaluated on three levels: the global magnetospheric level, focusing on the impact on the ionosphere and the shape of the magnetosphere, the regional level, examining the impact on the development of the ring current in terms of energy density, anisotropy, and plasma distribution, and the local level to compare the new results to in-situ measurements of magnetic and electric field and plasma. The results will also be compared to past simulations using the one way coupling and no coupling whatsoever. This work is the first to fully couple an anisotropic kinetic ring current code with a self-consistently calculated magnetic field to a set of global models.

Potential energy surfaces of LaH + and LaH + 2

NASA Astrophysics Data System (ADS)

Das, Kalyan K.; Balasubramanian, K.

1991-03-01

Using the complete active space multiconfiguration self-consistent field (CAS-MCSCF) followed by full second-order configuration interaction (SOCI) calculations, 16 electronic states of LaH+ and 8 electronic states of LaH+2 are investigated. The potential energy surface of these electronic states of LaH+2 and LaH+ are computed. These calculations show that the 3F(5d2) ground state of La+ ion forms a weak complex with H2. The La+(1D) excited state inserts into H2 with a small barrier (<8 kcal/mol) to form the 1A1 ground state of LaH+2 (re=2.057 Å, θe=106°). At the SOCI level of theory LaH+2 is found to be 11 kcal/mol more stable than La+(3F)+H2. Our calculations explain the experimental observations on La++H2→LaH++H reaction. The adiabatic ionization potential (IP) of LaH2 and LaH are calculated as 5.23 and 5.33 eV, respectively. The ground state of LaH+ was found to be a 2Δ state. We compute De(LaH+) and De(HLa-H+) as 2.54 eV in excellent agreement with the experimental De(LaH+)=2.57 eV measured by Armentrout and co-workers. The spin-orbit effects of LaH+ were also studied using the relativistic configuration interaction (RCI) method.

The visible spectrum of zirconium dioxide, ZrO2

NASA Astrophysics Data System (ADS)

Le, Anh; Steimle, Timothy C.; Gupta, Varun; Rice, Corey A.; Maier, John P.; Lin, Sheng H.; Lin, Chih-Kai

2011-09-01

The electronic spectrum of a cold molecular beam of zirconium dioxide, ZrO2, has been investigated using laser induced fluorescence (LIF) in the region from 17 000 cm-1 to 18 800 cm-1 and by mass-resolved resonance enhanced multi-photon ionization (REMPI) spectroscopy from 17 000 cm-1-21 000 cm-1. The LIF and REMPI spectra are assigned to progressions in the tilde A{^1}B_2(ν1, ν2, ν3) ← tilde X{^1}A_1(0, 0, 0) transitions. Dispersed fluorescence from 13 bands was recorded and analyzed to produce harmonic vibrational parameters for the tilde X{^1}A_1 state of ω1 = 898(1) cm-1, ω2 = 287(2) cm-1, and ω3 = 808(3) cm-1. The observed transition frequencies of 45 bands in the LIF and REMPI spectra produce origin and harmonic vibrational parameters for the tilde A{^1}B_2 state of Te = 16 307(8) cm-1, ω1 = 819(3) cm-1, ω2 = 149(3) cm-1, and ω3 = 518(4) cm-1. The spectra were modeled using a normal coordinate analysis and Franck-Condon factor predictions. The structures, harmonic vibrational frequencies, and the potential energies as a function of bending angle for the tilde A{^1}B_2 and tilde X{^1}A_1 states are predicted using time-dependent density functional theory, complete active space self-consistent field, and related first-principle calculations. A comparison with isovalent TiO2 is made.

On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds

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

Vlaisavljevich, Bess; Miró, Pere; Cramer, Christopher J.

2011-06-28

Eleven experimentally characterized complexes containing heterobimetallic bonds between elements of the f-block and other elements were examined by quantum chemical methods: [(η⁵-C₅H₅)₂(THF)LuRu(η⁵-C₅H₅) (CO)₂], [(η⁵-C₅Me₅)₂(I)ThRu(η⁵-C₅H₅) (CO)₂], [(η⁵-C₅H₅)₂YRe(η⁵-C₅H₅)₂], [{N(CH₂CH₂NSiMe₃)₃}URe(η⁵-C₅H₅)₂], [Y{Ga(NArCh)₂}{C(PPh₂NSiH₃)₂}(CH₃OCH₃)₂], [{N(CH₂CH₂NSiMe₃)₃}U{Ga(NArCH)₂}(THF)], [(η⁵-C₅H₅)₃UGa(η⁵-C₅Me₅)], [Yb(η⁵-C₅H₅){Si(SiMe₃)₃(THF)₂}], [(η⁵-C₅H₅)₃U(SnPh₃)], [(η⁵-C₅H₅)₃U(SiPh₃)], and (Ph[Me]N)₃USi(SiMe₃)₃. Geometries in good agreement with experiment were obtained at the density functional level of theory. The multiconfigurational complete active space self-consistent field method (CASSCF) and subsequent corrections with second order perturbation theory (CASPT2) were applied to further understand the electronic structure of the lanthanide/actinide–metal (or metal–metalloid) bonds. Fragment calculations and energy-decomposition analyses were also performed and indicate that charge transfer occurs from one supported metalmore » fragment to the other, while the bonding itself is always dominated by ionic character.« less

HERO - A 3D general relativistic radiative post-processor for accretion discs around black holes

NASA Astrophysics Data System (ADS)

Zhu, Yucong; Narayan, Ramesh; Sadowski, Aleksander; Psaltis, Dimitrios

2015-08-01

HERO (Hybrid Evaluator for Radiative Objects) is a 3D general relativistic radiative transfer code which has been tailored to the problem of analysing radiation from simulations of relativistic accretion discs around black holes. HERO is designed to be used as a post-processor. Given some fixed fluid structure for the disc (i.e. density and velocity as a function of position from a hydrodynamic or magnetohydrodynamic simulation), the code obtains a self-consistent solution for the radiation field and for the gas temperatures using the condition of radiative equilibrium. The novel aspect of HERO is that it combines two techniques: (1) a short-characteristics (SC) solver that quickly converges to a self-consistent disc temperature and radiation field, with (2) a long-characteristics (LC) solver that provides a more accurate solution for the radiation near the photosphere and in the optically thin regions. By combining these two techniques, we gain both the computational speed of SC and the high accuracy of LC. We present tests of HERO on a range of 1D, 2D, and 3D problems in flat space and show that the results agree well with both analytical and benchmark solutions. We also test the ability of the code to handle relativistic problems in curved space. Finally, we discuss the important topic of ray defects, a major limitation of the SC method, and describe our strategy for minimizing the induced error.

Self-energy renormalization for inhomogeneous nonequilibrium systems and field expansion via complete set of time-dependent wavefunctions

NASA Astrophysics Data System (ADS)

Kuwahara, Y.; Nakamura, Y.; Yamanaka, Y.

2018-04-01

The way to determine the renormalized energy of inhomogeneous systems of a quantum field under an external potential is established for both equilibrium and nonequilibrium scenarios based on thermo field dynamics. The key step is to find an extension of the on-shell concept valid in homogeneous case. In the nonequilibrium case, we expand the field operator by time-dependent wavefunctions that are solutions of the appropriately chosen differential equation, synchronizing with temporal change of thermal situation, and the quantum transport equation is derived from the renormalization procedure. Through numerical calculations of a triple-well model with a reservoir, we show that the number distribution and the time-dependent wavefunctions are relaxed consistently to the correct equilibrium forms at the long-term limit.

Electron holes in phase space: What they are and why they matter

NASA Astrophysics Data System (ADS)

Hutchinson, I. H.

2017-05-01

This is a tutorial and selective review explaining the fundamental concepts and some currently open questions concerning the plasma phenomenon of the electron hole. The widespread occurrence of electron holes in numerical simulations, space-craft observations, and laboratory experiments is illustrated. The elementary underlying theory is developed of a one-dimensional electron hole as a localized potential maximum, self-consistently sustained by a deficit of trapped electron phase-space density. The spatial extent of a hole is typically a few Debye lengths; what determines the minimum and maximum possible lengths is explained, addressing the key aspects of the as yet unsettled dispute between the integral and differential approaches to hole structure. In multiple dimensions, holes tend to form less readily; they generally require a magnetic field and distribution-function anisotropy. The mechanisms by which they break up are explained, noting that this transverse instability is not fully understood. Examples are given of plasma circumstances where holes play an important role, and of recent progress on understanding their holistic kinematics and self-acceleration.

Simulations of Instabilities in Tidal Tails

NASA Astrophysics Data System (ADS)

Comparetta, Justin N.; Quillen, A. C.

2010-05-01

We use graphics cards to run a hybrid test particle/N-body simulation to integrate 4 million massless particle trajectories within fully self-consistent N-body simulations of 128,000 - 256,000 particles. The number of massless particles allows us to resolve fine structure in the spatial distribution and phase space of a dwarf galaxy that is disrupted in the tidal field of a Milky Way type galaxy. The tidal tails exhibit clumping or a smoke-like appearance. By running simulations with different satellite particle mass, number of massive vs massless particles and with and without a galaxy disk, we have determined that the instabilities are not due to numerical noise or shocking as the satellite passes through the disk of the Galaxy. The instability is possibly a result of self-gravity which indicates it may be due to Jeans instabilities. Simulations involving different halo particle mass may suggest limitations on dark matter halo substructure. We find that the instabilities are visible in velocity space as well as real space and thus could be identified from velocity surveys as well as number counts.

Characterization of the HSiN HNSi system in its electronic ground state

NASA Astrophysics Data System (ADS)

Lind, Maria C.; Pickard, Frank C.; Ingels, Justin B.; Paul, Ankan; Yamaguchi, Yukio; Schaefer, Henry F.

2009-03-01

The electronic ground states (X˜Σ+1) of HSiN, HNSi, and the transition state connecting the two isomers were systematically studied using configuration interaction with single and double (CISD) excitations, coupled cluster with single and double (CCSD) excitations, CCSD with perturbative triple corrections [CCSD(T)], multireference complete active space self-consistent field (CASSCF), and internally contracted multireference configuration interaction (ICMRCI) methods. The correlation-consistent polarized valence (cc-pVXZ), augmented correlation-consistent polarized valence (aug-cc-pVXZ) (X=T,Q,5), correlation-consistent polarized core-valence (cc-pCVYZ), and augmented correlation-consistent polarized core-valence (aug-cc-pCVYZ) (Y=T,Q) basis sets were used. Via focal point analyses, we confirmed the HNSi isomer as the global minimum on the ground state HSiN HNSi zero-point vibrational energy corrected surface and is predicted to lie 64.7kcalmol-1 (22640cm-1, 2.81eV) below the HSiN isomer. The barrier height for the forward isomerization reaction (HSiN→HNSi) is predicted to be 9.7kcalmol-1, while the barrier height for the reverse process (HNSi→HSiN) is determined to be 74.4kcalmol-1. The dipole moments of the HSiN and HNSi isomers are predicted to be 4.36 and 0.26D, respectively. The theoretical vibrational isotopic shifts for the HSiN/DSiN and HNSi/DNSi isotopomers are in strong agreement with the available experimental values. The dissociation energy for HSiN [HSiN(X˜Σ+1)→H(S2)+SiN(XΣ+2)] is predicted to be D0=59.6kcalmol-1, whereas the dissociation energy for HNSi [HNSi(X˜Σ+1)→H(S2)+NSi(XΣ+2)] is predicted to be D0=125.0kcalmol-1 at the CCSD(T)/aug-cc-pCVQZ level of theory. Anharmonic vibrational frequencies computed using second order vibrational perturbation theory are in good agreement with available matrix isolation experimental data for both HSiN and HNSi isomers root mean squared derivation (RMSD=9cm-1).

The Limit of Free Magnetic Energy in Active Regions

NASA Technical Reports Server (NTRS)

Moore, Ron; Falconer, David; Sterling, Alphonse

2012-01-01

By measuring from active-region magnetograms a proxy of the free energy in the active region fs magnetic field, it has been found previously that (1) there is an abrupt upper limit to the free energy the field can hold that increases with the amount of magnetic field in the active region, the active region fs magnetic flux content, and (2) the free energy is usually near its limit when the field explodes in a CME/flare eruption. That is, explosive active regions are concentrated in a main-sequence path bordering the free-energy ]limit line in (flux content, free-energy proxy) phase space. Here, from measurement of Marshall Space Flight Center vector magnetograms, we find the magnetic condition that underlies the free ]energy limit and the accompanying main sequence of explosive active regions. Using a suitable free ]energy proxy measured from vector magnetograms of 44 active regions, we find that (1) in active regions at and near their free ]energy limit, the ratio of magnetic-shear free energy to the non ]free magnetic energy the potential field would have is approximately 1 in the core field, the field rooted along the neutral line, and (2) this ratio is progressively less in active regions progressively farther below their free ]energy limit. This shows that most active regions in which this core-field energy ratio is much less than 1 cannot be triggered to explode; as this ratio approaches 1, most active regions become capable of exploding; and when this ratio is 1 or greater, most active regions are compelled to explode. From these results we surmise the magnetic condition that determines the free ]energy limit is the ratio of the free magnetic energy to the non-free energy the active region fs field would have were it completely relaxed to its potential ]field configuration, and that this ratio is approximately 1 at the free-energy limit and in the main sequence of explosive active regions.

Perisaccadic Receptive Field Expansion in the Lateral Intraparietal Area.

PubMed

Wang, Xiaolan; Fung, C C Alan; Guan, Shaobo; Wu, Si; Goldberg, Michael E; Zhang, Mingsha

2016-04-20

Humans and monkeys have access to an accurate representation of visual space despite a constantly moving eye. One mechanism by which the brain accomplishes this is by remapping visual receptive fields around the time of a saccade. In this process a neuron can be excited by a probe stimulus in the current receptive field, and also simultaneously by a probe stimulus in the location that will be brought into the neuron's receptive field by the saccade (the future receptive field), even before saccade begins. Here we show that perisaccadic neuronal excitability is not limited to the current and future receptive fields but encompasses the entire region of visual space across which the current receptive field will be swept by the saccade. A computational model shows that this receptive field expansion is consistent with the propagation of a wave of activity across the cerebral cortex as saccade planning and remapping proceed. Copyright © 2016 Elsevier Inc. All rights reserved.

Compton thick AGN in Chandra sureys

NASA Astrophysics Data System (ADS)

Brightman, Murray; Nandra, Kirpal

2014-07-01

We present the results from the X-ray spectral analysis of active galactic nuclei (AGN) in the Chandra Deep Field-South, AEGIS-XD and Chandra-COSMOS surveys, focussing on the identification and characterisation of the most heavily obscured, Compton thick (CT, N H > 104 cm-2) sources. Our sample is comprised of 3088 X-ray selected sources, which has a high rate of redshift completeness (97%). The aim is to produce the largest and cleanest uniform sample of these sources from the data as possible. We identify these sources through X-ray spectral fitting, utilising torus spectral models designed for heavily obscured AGN which self consistently include the spectral signatures of heavy absorption, being Compton scattering, photoelectric absorption and iron Kα fluorescence. We identify a total of 163 CT AGN covering an intrinsic 2-10 keV X-ray luminosity range of 102 -3 × 105 erg s-1 and from z = 0.1-7.

Analysis of a Lunar Base Electrostatic Radiation Shield Concept

NASA Technical Reports Server (NTRS)

Buhler, Charles R.

2004-01-01

Space weather can be defined as the total ensemble of radiation in space, as well as on the surface of moons and asteroids. It consists of electromagnetic, charged-particle, and neutral particle radiation. The fundamental goal behind this NIAC Phase I research is to investigate methods of generating a static electric-field potential phi(x, y, z) in the volume above and around a "safe" or protected area on the lunar surface so that trajectories of harmful charged particle radiation are modified (deflected or reflected), thus creating a shadow over that region. Since the charged particles are not neutralized but merely redirected, there will be areas outside of the shadowed protected region that will have a higher flux concentration of radiation. One of the fundamental limitations of the static electric (electrostatic)-field approach to radiation shielding is that complete shadowing is accomplished only by complete reflection, which can only occur for shield voltages greater than or equal to the kinetic energy (in electron volts) of the incoming charged particles. Just as habitats on Earth are protected from severe weather events and conditions, such as extreme temperatures, high winds, and UV radiation, using multiple methods of shielding protection from severe space weather will undoubtedly require multiple strategies. The electrostatic shield concept may be one of many methods employed to protect astronaut habitats on the lunar surface from some of the harmful effects of space weather.

From Excessive Journal Self-Cites to Citation Stacking: Analysis of Journal Self-Citation Kinetics in Search for Journals, Which Boost Their Scientometric Indicators.

PubMed

Heneberg, Petr

2016-01-01

Bibliometric indicators increasingly affect careers, funding, and reputation of individuals, their institutions and journals themselves. In contrast to author self-citations, little is known about kinetics of journal self-citations. Here we hypothesized that they may show a generalizable pattern within particular research fields or across multiple fields. We thus analyzed self-cites to 60 journals from three research fields (multidisciplinary sciences, parasitology, and information science). We also hypothesized that the kinetics of journal self-citations and citations received from other journals of the same publisher may differ from foreign citations. We analyzed the journals published the American Association for the Advancement of Science, Nature Publishing Group, and Editura Academiei Române. We found that although the kinetics of journal self-cites is generally faster compared to foreign cites, it shows some field-specific characteristics. Particularly in information science journals, the initial increase in a share of journal self-citations during post-publication year 0 was completely absent. Self-promoting journal self-citations of top-tier journals have rather indirect but negligible direct effects on bibliometric indicators, affecting just the immediacy index and marginally increasing the impact factor itself as long as the affected journals are well established in their fields. In contrast, other forms of journal self-citations and citation stacking may severely affect the impact factor, or other citation-based indices. We identified here a network consisting of three Romanian physics journals Proceedings of the Romanian Academy, Series A, Romanian Journal of Physics, and Romanian Reports in Physics, which displayed low to moderate ratio of journal self-citations, but which multiplied recently their impact factors, and were mutually responsible for 55.9%, 64.7% and 63.3% of citations within the impact factor calculation window to the three journals, respectively. They did not receive nearly any network self-cites prior impact factor calculation window, and their network self-cites decreased sharply after the impact factor calculation window. Journal self-citations and citation stacking requires increased attention and elimination from citation indices.

From Excessive Journal Self-Cites to Citation Stacking: Analysis of Journal Self-Citation Kinetics in Search for Journals, Which Boost Their Scientometric Indicators

PubMed Central

2016-01-01

Bibliometric indicators increasingly affect careers, funding, and reputation of individuals, their institutions and journals themselves. In contrast to author self-citations, little is known about kinetics of journal self-citations. Here we hypothesized that they may show a generalizable pattern within particular research fields or across multiple fields. We thus analyzed self-cites to 60 journals from three research fields (multidisciplinary sciences, parasitology, and information science). We also hypothesized that the kinetics of journal self-citations and citations received from other journals of the same publisher may differ from foreign citations. We analyzed the journals published the American Association for the Advancement of Science, Nature Publishing Group, and Editura Academiei Române. We found that although the kinetics of journal self-cites is generally faster compared to foreign cites, it shows some field-specific characteristics. Particularly in information science journals, the initial increase in a share of journal self-citations during post-publication year 0 was completely absent. Self-promoting journal self-citations of top-tier journals have rather indirect but negligible direct effects on bibliometric indicators, affecting just the immediacy index and marginally increasing the impact factor itself as long as the affected journals are well established in their fields. In contrast, other forms of journal self-citations and citation stacking may severely affect the impact factor, or other citation-based indices. We identified here a network consisting of three Romanian physics journals Proceedings of the Romanian Academy, Series A, Romanian Journal of Physics, and Romanian Reports in Physics, which displayed low to moderate ratio of journal self-citations, but which multiplied recently their impact factors, and were mutually responsible for 55.9%, 64.7% and 63.3% of citations within the impact factor calculation window to the three journals, respectively. They did not receive nearly any network self-cites prior impact factor calculation window, and their network self-cites decreased sharply after the impact factor calculation window. Journal self-citations and citation stacking requires increased attention and elimination from citation indices. PMID:27088862

Autonomous self-powered structural health monitoring system

NASA Astrophysics Data System (ADS)

Qing, Xinlin P.; Anton, Steven R.; Zhang, David; Kumar, Amrita; Inman, Daniel J.; Ooi, Teng K.

2010-03-01

Structural health monitoring technology is perceived as a revolutionary method of determining the integrity of structures involving the use of multidisciplinary fields including sensors, materials, system integration, signal processing and interpretation. The core of the technology is the development of self-sufficient systems for the continuous monitoring, inspection and damage detection of structures with minimal labor involvement. A major drawback of the existing technology for real-time structural health monitoring is the requirement for external electrical power input. For some applications, such as missiles or combat vehicles in the field, this factor can drastically limit the use of the technology. Having an on-board electrical power source that is independent of the vehicle power system can greatly enhance the SHM system and make it a completely self-contained system. In this paper, using the SMART layer technology as a basis, an Autonomous Self-powered (ASP) Structural Health Monitoring (SHM) system has been developed to solve the major challenge facing the transition of SHM systems into field applications. The architecture of the self-powered SHM system was first designed. There are four major components included in the SHM system: SMART Layer with sensor network, low power consumption diagnostic hardware, rechargeable battery with energy harvesting device, and host computer with supporting software. A prototype of the integrated self-powered active SHM system was built for performance and functionality testing. Results from the evaluation tests demonstrated that a fully charged battery system is capable of powering the SHM system for active scanning up to 10 hours.

A practical nonlocal model for heat transport in magnetized laser plasmas

NASA Astrophysics Data System (ADS)

Nicolaï, Ph. D.; Feugeas, J.-L. A.; Schurtz, G. P.

2006-03-01

A model of nonlocal transport for multidimensional radiation magnetohydrodynamics codes is presented. In laser produced plasmas, it is now believed that the heat transport can be strongly modified by the nonlocal nature of the electron conduction. Other mechanisms, such as self-generated magnetic fields, may also affect the heat transport. The model described in this work, based on simplified Fokker-Planck equations aims at extending the model of G. Schurtz, Ph. Nicolaï, and M. Busquet [Phys. Plasmas 7, 4238 (2000)] to magnetized plasmas. A complete system of nonlocal equations is derived from kinetic equations with self-consistent electric and magnetic fields. These equations are analyzed and simplified in order to be implemented into large laser fusion codes and coupled to other relevant physics. The model is applied to two laser configurations that demonstrate the main features of the model and point out the nonlocal Righi-Leduc effect in a multidimensional case.

Rural Latino youth park use: characteristics, park amenities, and physical activity.

PubMed

Perry, Cynthia K; Saelens, Brain E; Thompson, Beti

2011-06-01

Less than half of youth engage in sufficient physical activity to achieve health benefits. Key environmental factors of park and recreation spaces may influence youth physical activity. We sought to ascertain youth characteristics and behaviors that attract youth to parks with specific amenities and encourage physical activity while at the parks in a rural, predominantly Latino community. We examined the quality of amenities in the 13 parks and recreation spaces that middle school aged youth have access to in their community using the Environmental Assessment of Parks and Recreation Spaces (EAPRS) tool. Middle school students completed surveys in the school classroom (n = 1,102) regarding park use, physical activity, and intrapersonal characteristics (e.g., motivators). We used logistic regression to identify correlates of any park use, use of higher quality field and court parks, and active and sedentary park use. Younger age, participation in an after school activity, and identification of a team as a motivator were positively associated with any park use. Use of higher quality court and field parks was associated with participation in an after school activity and being Latino. The odds of being active in the parks were greater for boys and Latinos. Older age and alcohol use are correlated with being sedentary at the park, while odds of being sedentary at the park were lower for boys and youth who met physical activity guidelines. Organized team activities may encourage active use of higher quality fields and courts parks by Latino youth; thereby, increasing their level of physical activity.

Continuous Cooling from 10 K to 4 K Using a Toroidal ADR

NASA Technical Reports Server (NTRS)

DiPirro, Michael J.; Canavan, Edgar R.; Shirron, Peter J.; Tuttle, James G.

2003-01-01

Future large infrared space telescopes will require cooling to 4K to achieve background limited performance for submillimeter wavelengths. These observatories will require lifetimes of many years and will have relatively large cooling requirements making stored helium dewars impractical. We have designed and are building an adiabatic demagnetization refrigerator (ADR) for use in cooling relatively large loads (10- 100 mW) at 4K and rejecting that heat to a cryocooler operating at 1 OK. Cryocoolers below 1 OK have poor thermodynamic efficiency and ADRs can operate in this temperature range with an efficiency of 75% of Carnot or better. Overall, this can save as much as 2/3 of the input power required to operate a 4K cryocooler. The ADR magnet consists of 8 short coils wired in series and arranged in a toroid to provide self shielding of its magnetic field. This will save mass (about 30% of the mass or about 1.5 kg in our small version, higher percentages in higher cooling power, larger versions) that would have been used for passive or active shields in an ordinary solenoid. The toroid has a 100 mm outer diameter and will produce an approximately 3T average field. In the initial demonstration model the toroid coils will be wound with ordinary NbTi wire and operated at 4K. A second version will then use Nb3Sn wire to provide complete 10K operation. As a refrigerant for this temperature range we will use either GdLiF4 or GdF3 crystals, pending tests of these crystals' cooling capacity per field and thermal conductance. Preliminary indications are that these materials are superior to GGG. We will use gas gap heat switches to alternately connect the toroid to the cold load and the warm heat sink. A small continuous stage will maintain the cold end at 4K while the main toroid is recycled.

On the `simple' form of the gravitational action and the self-interacting graviton

NASA Astrophysics Data System (ADS)

Tomboulis, E. T.

2017-09-01

The so-called ΓΓ-form of the gravitational Lagrangian, long known to provide its most compact expression as well as the most efficient generation of the graviton vertices, is taken as the starting point for discussing General Relativity as a theory of the self-interacting graviton. A straightforward but general method of converting to a covariant formulation by the introduction of a reference metric is given. It is used to recast the Einstein field equation as the equation of motion of a spin-2 particle interacting with the canonical energy-momentum tensor symmetrized by the standard Belinfante method applicable to any field carrying nonzero spin. This represents the graviton field equation in a form complying with the precepts of standard field theory. It is then shown how representations based on other, at face value completely unrelated definitions of energy-momentum (pseudo)tensors are all related by the addition of appropriate superpotential terms. Specifically, the superpotentials are explicitly constructed which connect to: i) the common definition consisting simply of the nonlinear part of the Einstein tensor; ii) the Landau-Lifshitz definition.

Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

NASA Astrophysics Data System (ADS)

Pécoul, S.; Heuraux, S.; Koch, R.; Leclert, G.; Bécoulet, A.; Colas, L.

1999-09-01

Self-consistent calculations of the 3D electric field patterns between the screen and the plasma have been made with the ICANT code for realistic antennas. Here we explain how the ICRH antennas of the Tore Supra tokamak are modelled.

Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

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

Pecoul, S.; Heuraux, S.; Koch, R.

1999-09-20

Self-consistent calculations of the 3D electric field patterns between the screen and the plasma have been made with the ICANT code for realistic antennas. Here we explain how the ICRH antennas of the Tore Supra tokamak are modelled.

Addendum to "Colored-noise-induced discontinuous transitions in symbiotic ecosystems".

PubMed

Sauga, Ako; Mankin, Romi

2005-06-01

A symbiotic ecosystem with Gompertz self-regulation and with adaptive competition between populations is studied by means of a N-species Lotka-Volterra stochastic model. The influence of fluctuating environment on the carrying capacity of a population is modeled as a dichotomous noise. The study is a follow up of previous investigations of symbiotic ecosystems subjected to the generalized Verhulst self-regulation [Phys. Rev. E 69, 061106 (2004); 65, 051108 (2002)]. In the framework of mean-field approximation the behavior of the solutions of the self-consistency equation for a stationary system is examined analytically in the full phase space of system parameters. Depending on the mutual interplay of symbiosis and competition of species, variation of noise parameters (amplitude, correlation time) can induce doubly unidirectional discontinuous transitions as well as single unidirectional discontinuous transitions of the mean population size.

Addendum to ``Colored-noise-induced discontinuous transitions in symbiotic ecosystems''

NASA Astrophysics Data System (ADS)

Sauga, Ako; Mankin, Romi

2005-06-01

A symbiotic ecosystem with Gompertz self-regulation and with adaptive competition between populations is studied by means of a N -species Lotka-Volterra stochastic model. The influence of fluctuating environment on the carrying capacity of a population is modeled as a dichotomous noise. The study is a follow up of previous investigations of symbiotic ecosystems subjected to the generalized Verhulst self-regulation [Phys. Rev. E 69, 061106 (2004); 65, 051108 (2002)]. In the framework of mean-field approximation the behavior of the solutions of the self-consistency equation for a stationary system is examined analytically in the full phase space of system parameters. Depending on the mutual interplay of symbiosis and competition of species, variation of noise parameters (amplitude, correlation time) can induce doubly unidirectional discontinuous transitions as well as single unidirectional discontinuous transitions of the mean population size.

Self-consistent hybrid functionals for solids: a fully-automated implementation

NASA Astrophysics Data System (ADS)

Erba, A.

2017-08-01

A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

Observability of ionospheric space-time structure with ISR: A simulation study

NASA Astrophysics Data System (ADS)

Swoboda, John; Semeter, Joshua; Zettergren, Matthew; Erickson, Philip J.

2017-02-01

The sources of error from electronically steerable array (ESA) incoherent scatter radar (ISR) systems are investigated both theoretically and with use of an open-source ISR simulator, developed by the authors, called Simulator for ISR (SimISR). The main sources of error incorporated in the simulator include statistical uncertainty, which arises due to nature of the measurement mechanism and the inherent space-time ambiguity from the sensor. SimISR can take a field of plasma parameters, parameterized by time and space, and create simulated ISR data at the scattered electric field (i.e., complex receiver voltage) level, subsequently processing these data to show possible reconstructions of the original parameter field. To demonstrate general utility, we show a number of simulation examples, with two cases using data from a self-consistent multifluid transport model. Results highlight the significant influence of the forward model of the ISR process and the resulting statistical uncertainty on plasma parameter measurements and the core experiment design trade-offs that must be made when planning observations. These conclusions further underscore the utility of this class of measurement simulator as a design tool for more optimal experiment design efforts using flexible ESA class ISR systems.

Manipulating the ABCs of self-assembly via low-χ block polymer design

PubMed Central

Chang, Alice B.; Lee, Byeongdu; Garland, Carol M.; Jones, Simon C.; Matsen, Mark W.

2017-01-01

Block polymer self-assembly typically translates molecular chain connectivity into mesoscale structure by exploiting incompatible blocks with large interaction parameters (χij). In this article, we demonstrate that the converse approach, encoding low-χ interactions in ABC bottlebrush triblock terpolymers (χAC ≲ 0), promotes organization into a unique mixed-domain lamellar morphology, which we designate LAMP. Transmission electron microscopy indicates that LAMP exhibits ACBC domain connectivity, in contrast to conventional three-domain lamellae (LAM3) with ABCB periods. Complementary small-angle X-ray scattering experiments reveal a strongly decreasing domain spacing with increasing total molar mass. Self-consistent field theory reinforces these observations and predicts that LAMP is thermodynamically stable below a critical χAC, above which LAM3 emerges. Both experiments and theory expose close analogies to ABA′ triblock copolymer phase behavior, collectively suggesting that low-χ interactions between chemically similar or distinct blocks intimately influence self-assembly. These conclusions provide fresh opportunities for block polymer design with potential consequences spanning all self-assembling soft materials. PMID:28588139

Self-attitude awareness training: An aid to effective performance in microgravity and virtual environments

NASA Technical Reports Server (NTRS)

Parker, Donald E.; Harm, D. L.; Florer, Faith L.

1993-01-01

This paper describes ongoing development of training procedures to enhance self-attitude awareness in astronaut trainees. The procedures are based on observations regarding self-attitude (perceived self-orientation and self-motion) reported by astronauts. Self-attitude awareness training is implemented on a personal computer system and consists of lesson stacks programmed using Hypertalk with Macromind Director movie imports. Training evaluation will be accomplished by an active search task using the virtual Spacelab environment produced by the Device for Orientation and Motion Environments Preflight Adaptation Trainer (DOME-PAT) as well as by assessment of astronauts' performance and sense of well-being during orbital flight. The general purpose of self-attitude awareness training is to use as efficiently as possible the limited DOME-PAT training time available to astronauts prior to a space mission. We suggest that similar training procedures may enhance the performance of virtual environment operators.

Multiple domains of social support are associated with diabetes self-management among Veterans.

PubMed

Gray, Kristen E; Hoerster, Katherine D; Reiber, Gayle E; Bastian, Lori A; Nelson, Karin M

2018-01-01

Objectives To examine, among Veterans, relationships of general social support and diabetes-specific social support for physical activity and healthy eating with diabetes self-management behaviors. Methods Patients from VA Puget Sound, Seattle completed a cross-sectional survey in 2012-2013 ( N = 717). We measured (a) general social support and (b) diabetes-specific social support for healthy eating and physical activity with domains reflecting support person participation, encouragement, and sharing ideas. Among 189 self-reporting diabetes patients, we fit linear and modified Poisson regression models estimating associations of social support with diabetes self-management behaviors: adherence to general and diabetes-specific diets and blood glucose monitoring (days/week); physical activity (< vs. ≥150 min/week); and smoking status (smoker/non-smoker). Results General social support was not associated with diabetes self-management. For diabetes-specific social support, higher healthy eating support scores across all domains were associated with better adherence to general and diabetes-specific diets. Higher physical activity support scores were positively associated with ≥150 min/week of physical activity only for the participation domain. Discussion Diabetes-specific social support was a stronger and more consistent correlate of improved self-management than general social support, particularly for lifestyle behaviors. Incorporating family/friends into Veterans' diabetes self-management routines may lead to better self-management and improvements in disease control and outcomes.

The influence of pore-fluid in the soil on ground vibrations from a tunnel embedded in a layered half-space

NASA Astrophysics Data System (ADS)

Yuan, Zonghao; Cao, Zhigang; Boström, Anders; Cai, Yuanqiang

2018-04-01

A computationally efficient semi-analytical solution for ground-borne vibrations from underground railways is proposed and used to investigate the influence of hydraulic boundary conditions at the scattering surfaces and the moving ground water table on ground vibrations. The arrangement of a dry soil layer with varying thickness resting on a saturated poroelastic half-space, which includes a circular tunnel subject to a harmonic load at the tunnel invert, creates the scenario of a moving water table for research purposes in this paper. The tunnel is modelled as a hollow cylinder, which is made of viscoelastic material and buried in the half-space below the ground water table. The wave field in the dry soil layer consists of up-going and down-going waves while the wave field in the tunnel wall consists of outgoing and regular cylindrical waves. The complete solution for the saturated half-space with a cylindrical hole is composed of down-going plane waves and outgoing cylindrical waves. By adopting traction-free boundary conditions on the ground surface and continuity conditions at the interfaces of the two soil layers and of the tunnel and the surrounding soil, a set of algebraic equations can be obtained and solved in the transformed domain. Numerical results show that the moving ground water table can cause an uncertainty of up to 20 dB for surface vibrations.

International cooperation in the field of space life sciences: European Space Agency's (ESA) perspectives.

PubMed

Oser, H

1989-08-01

International cooperation in life sciences, as in any other of the space research fields, takes place at two distinct levels: scientist to scientist, or agency to agency. This article is more concerned with the agency to agency level, which involves the arrangements made between two partners for the flying of experiments and/or hardware on space missions. International cooperation is inherent to the European Space Agency (ESA), since it consists of 13 member states (Austria, Belgium, Denmark, France, Ireland, Italy, the Netherlands, Norway, Spain, Sweden, Switzerland, United Kingdom, and West Germany) and one associated member, Finland. ESA also has special cooperative arrangements with Canada. Life sciences research in ESA is carried out within the Microgravity Research Program, an optional program to which member states (in this case all but Austria and Ireland) contribute "a la carte," and receive their "share" accordingly. Therefore, many of the activities are naturally linked to international arrangements within the member states, and also to arrangements between the agencies, with life sciences being the dominant activity between NASA and ESA.

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

NASA Astrophysics Data System (ADS)

Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N-body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

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

Wu, Xufen; Wang, Yougang; Feix, Martin

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N -body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbitsmore » with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.« less

The James Webb Space Telescope: Mission Overview and Status

NASA Technical Reports Server (NTRS)

Greenhouse, Matthew A.

2009-01-01

The James Webb Space Telescope (JWST) is the infrared successor to the Hubble Space Telescope. It is a cryogenic infrared space observatory with a 25 sq. m aperture (6 m telescope yielding diffraction limited angular resolution at a wavelength of 2 micron. The science instrument payload includes three passively cooled near-infrared instruments providing broad- and narrow-band imagery, coronagraphy, as well as multi object and integral-field spectroscopy over the 0.6 < 0 < 5.0 micron spectrum. An actively cooled mid-infrared instrument provides broad-band imagery, coronagraphy, and integral-field spectroscopy over the 5.0 < 0 < 29 micron spectrum. The JWST is being developed by NASA, in partnership with the European and Canadian Space Agencies, as a general user facility with science observations to be proposed by the international astronomical community in a manner similar to the Hubble Space Telescope. Technology development and mission design are complete, and construction is underway in all areas of the program. The JWST is on schedule to reach launch readiness during 2014.

The James Webb Space Telescope: Mission Overview and Status

NASA Technical Reports Server (NTRS)

Greenhouse, Matthew A.

2011-01-01

The James Webb Space Telescope (JWST) is the Infrared successor to the Hubble Space Telescope. It is a cryogenic infrared space observatory with a 25 sq m aperture (6 m class) telescope yielding diffraction limited angular resolution at a wave1ength of 2 micron. The science instrument payload includes three passively cooled near-infrared instruments providing broad- and narrow-band imagery, coronagraphy, as well as multi-object and integral-field spectroscopy over the 0.6

Particle Simulations of the Guard Electrode Effects on the Photoelectron Distribution Around an Electric Field Sensor

NASA Astrophysics Data System (ADS)

Miyake, Y.; Usui, H.; Kojima, H.

2010-12-01

In tenuous space plasma environment, photoelectrons emitted due to solar illumination produce a high-density photoelectron cloud localized in the vicinity of a spacecraft body and an electric field sensor. The photoelectron current emitted from the sensor has also received considerable attention because it becomes a primary factor in determining floating potentials of the sunlit spacecraft and sensor bodies. Considering the fact that asymmetric photoelectron distribution between sunlit and sunless sides of the spacecraft occasionally causes a spurious sunward electric field, we require quantitative evaluation of the photoelectron distribution around the spacecraft and its influence on electric field measurements by means of a numerical approach. In the current study, we applied the Particle-in-Cell plasma simulation to the analysis of the photoelectron environment around spacecraft. By using the PIC modeling, we can self-consistently consider the plasma kinetics. This enables us to simulate the formation of the photoelectron cloud as well as the spacecraft and sensor charging in a self-consistent manner. We report the progress of an analysis on photoelectron environment around MEFISTO, which is an electric field instrument for the BepiColombo/MMO spacecraft to Mercury’s magnetosphere. The photoelectron guard electrode is a key technology for ensuring an optimum photoelectron environment. We show some simulation results on the guard electrode effects on surrounding photoelectrons and discuss a guard operation condition for producing the optimum photoelectron environment. We also deal with another important issue, that is, how the guard electrode can mitigate an undesirable influence of an asymmetric photoelectron distribution on electric field measurements.

Magnetic Field Triggered Multicycle Damage Sensing and Self Healing

NASA Astrophysics Data System (ADS)

Ahmed, Anansa S.; Ramanujan, R. V.

2015-09-01

Multifunctional materials inspired by biological structures have attracted great interest, e.g. for wearable/ flexible “skin” and smart coatings. A current challenge in this area is to develop an artificial material which mimics biological skin by simultaneously displaying color change on damage as well as self healing of the damaged region. Here we report, for the first time, the development of a damage sensing and self healing magnet-polymer composite (Magpol), which actively responds to an external magnetic field. We incorporated reversible sensing using mechanochromic molecules in a shape memory thermoplastic matrix. Exposure to an alternating magnetic field (AMF) triggers shape recovery and facilitates damage repair. Magpol exhibited a linear strain response upto 150% strain and complete recovery after healing. We have demonstrated the use of this concept in a reusable biomedical device i.e., coated guidewires. Our findings offer a new synergistic method to bestow multifunctionality for applications ranging from medical device coatings to adaptive wing structures.

Magnetic Field Triggered Multicycle Damage Sensing and Self Healing

PubMed Central

Ahmed, Anansa S.; Ramanujan, R. V.

2015-01-01

Multifunctional materials inspired by biological structures have attracted great interest, e.g. for wearable/ flexible “skin” and smart coatings. A current challenge in this area is to develop an artificial material which mimics biological skin by simultaneously displaying color change on damage as well as self healing of the damaged region. Here we report, for the first time, the development of a damage sensing and self healing magnet-polymer composite (Magpol), which actively responds to an external magnetic field. We incorporated reversible sensing using mechanochromic molecules in a shape memory thermoplastic matrix. Exposure to an alternating magnetic field (AMF) triggers shape recovery and facilitates damage repair. Magpol exhibited a linear strain response upto 150% strain and complete recovery after healing. We have demonstrated the use of this concept in a reusable biomedical device i.e., coated guidewires. Our findings offer a new synergistic method to bestow multifunctionality for applications ranging from medical device coatings to adaptive wing structures. PMID:26348284

Angle Measurement of Objects outside the Linear Field of View of a Strapdown Semi-Active Laser Seeker.

PubMed

Zheng, Yongbin; Chen, Huimin; Zhou, Zongtan

2018-05-23

The accurate angle measurement of objects outside the linear field of view (FOV) is a challenging task for a strapdown semi-active laser seeker and is not yet well resolved. Considering the fact that the strapdown semi-active laser seeker is equipped with GPS and an inertial navigation system (INS) on a missile, in this work, we present an angle measurement method based on the fusion of the seeker’s data and GPS and INS data for a strapdown semi-active laser seeker. When an object is in the nonlinear FOV or outside the FOV, by solving the problems of space consistency and time consistency, the pitch angle and yaw angle of the object can be calculated via the fusion of the last valid angles measured by the seeker and the corresponding GPS and INS data. The numerical simulation results demonstrate the correctness and effectiveness of the proposed method.

An economic evaluation of a self-management programme of activity, coping and education for patients with chronic obstructive pulmonary disease.

PubMed

Dritsaki, Melina; Johnson-Warrington, Vicki; Mitchell, Katy; Singh, Sally; Rees, Karen

2016-02-01

The aim was to undertake a cost-utility analysis of a self-management programme of activity, coping and education (SPACE) for chronic obstructive pulmonary disease (COPD). The analysis was conducted alongside a six-month randomized controlled trial in 30 primary care settings. The economic analysis used data from 184 patients with confirmed diagnosis of COPD, forced expiratory volume in one second/forced vital capacity ratio <0.7 and with grade 2-5 on the Medical Research Council dyspnoea scale. Participants received either a self-management programme consisting of an education manual (SPACE for COPD) and consultation or usual care. Six-month costs were estimated from the National Health Service and Personal Social Services perspective and quality-adjusted life years (QALYs) were calculated based on patient responses at baseline and six months.The mean difference in costs between usual care and SPACE FOR COPD programme was -£27.18 (95% confidence interval (CI); -£122.59 to £68.25) while mean difference in QALYs was -0.10 (95% CI; -0.17 to -0.02). The results suggest that the intervention is more costly and more effective than usual care. The probability of the intervention being cost-effective was 97% at a threshold of £20,000/QALY gained. We conclude that the SPACE FOR COPD programme is cost-effective compared to usual care. © The Author(s) 2015.

NASA's Space Launch System: Systems Engineering Approach for Affordability and Mission Success

NASA Technical Reports Server (NTRS)

Hutt, John J.; Whitehead, Josh; Hanson, John

2017-01-01

NASA is working toward the first launch of a new, unmatched capability for deep space exploration, with launch readiness planned for 2018. The initial Block 1 configuration of the Space Launch System will more than double the mass and volume to Low Earth Orbit (LEO) of any launch vehicle currently in operation - with a path to evolve to the greatest capability ever developed. The program formally began in 2011. The vehicle successfully passed Preliminary Design Review (PDR) in 2013, Key Decision Point C (KDPC) in 2014 and Critical Design Review (CDR) in October 2015 - nearly 40 years since the last CDR of a NASA human-rated rocket. Every major SLS element has completed components of test and flight hardware. Flight software has completed several development cycles. RS-25 hotfire testing at NASA Stennis Space Center (SSC) has successfully demonstrated the space shuttle-heritage engine can perform to SLS requirements and environments. The five-segment solid rocket booster design has successfully completed two full-size motor firing tests in Utah. Stage and component test facilities at Stennis and NASA Marshall Space Flight Center are nearing completion. Launch and test facilities, as well as transportation and other ground support equipment are largely complete at NASA's Kennedy, Stennis and Marshall field centers. Work is also underway on the more powerful Block 1 B variant with successful completion of the Exploration Upper Stage (EUS) PDR in January 2017. NASA's approach is to develop this heavy lift launch vehicle with limited resources by building on existing subsystem designs and existing hardware where available. The systems engineering and integration (SE&I) of existing and new designs introduces unique challenges and opportunities. The SLS approach was designed with three objectives in mind: 1) Design the vehicle around the capability of existing systems; 2) Reduce work hours for nonhardware/ software activities; 3) Increase the probability of mission success by focusing effort on more critical activities.

Phase-space methods for the spin dynamics in condensed matter systems

PubMed Central

Hurst, Jérôme; Manfredi, Giovanni

2017-01-01

Using the phase-space formulation of quantum mechanics, we derive a four-component Wigner equation for a system composed of spin- fermions (typically, electrons) including the Zeeman effect and the spin–orbit coupling. This Wigner equation is coupled to the appropriate Maxwell equations to form a self-consistent mean-field model. A set of semiclassical Vlasov equations with spin effects is obtained by expanding the full quantum model to first order in the Planck constant. The corresponding hydrodynamic equations are derived by taking velocity moments of the phase-space distribution function. A simple closure relation is proposed to obtain a closed set of hydrodynamic equations. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320903

A fluid description of plasma double-layers

NASA Technical Reports Server (NTRS)

Levine, J. S.; Crawford, F. W.

1979-01-01

The space-charge double-layer that forms between two plasmas with different densities and thermal energies was investigated using three progressively realistic models which are treated by fluid theory, and take into account four species of particles: electrons and ions reflected by the double-layer, and electrons and ions transmitted through it. The two plasmas are assumed to be cold, and the self-consistent potential, electric field and space-charge distributions within the double-layer are determined. The effects of thermal velocities are taken into account for the reflected particles, and the modifications to the cold plasma solutions are established. Further modifications due to thermal velocities of the transmitted particles are examined. The applicability of a one dimensional fluid description, rather than plasma kinetic theory, is discussed. Theoretical predictions are compared with double layer potentials and lengths deduced from laboratory and space plasma experiments.

The nonlinear wave equation for higher harmonics in free-electron lasers

NASA Technical Reports Server (NTRS)

Colson, W. B.

1981-01-01

The nonlinear wave equation and self-consistent pendulum equation are generalized to describe free-electron laser operation in higher harmonics; this can significantly extend their tunable range to shorter wavelengths. The dynamics of the laser field's amplitude and phase are explored for a wide range of parameters using families of normalized gain curves applicable to both the fundamental and harmonics. The electron phase-space displays the fundamental physics driving the wave, and this picture is used to distinguish between the effects of high gain and Coulomb forces.

Saturable nonlinear dielectric waveguide with applications to broad-area semiconductor lasers.

PubMed

Mehuys, D; Mittelstein, M; Salzman, J; Yariv, A

1987-11-01

Self-focusing in a passive dielectric waveguide with a saturable nonlinearity is studied. The eigensolutions constitute a good approximation to the lateral modes of broad-area semiconductor lasers under low-duty-cycle pulsed conditions. The laser modes are predicted to consist of adjacent filaments coupled in phase, leading to a single-lobed far field, and to be stable with increased current injection above saturation intensity. The ultimate filament spacing is inversely proportional to the threshold gain, and thus wider filaments are expected in low-threshold broad-area lasers.

Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

PubMed

Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

2009-11-30

A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. Copyright 2009 Wiley Periodicals, Inc.

Quantum gravity extension of the inflationary scenario.

PubMed

Agullo, Ivan; Ashtekar, Abhay; Nelson, William

2012-12-21

Since the standard inflationary paradigm is based on quantum field theory on classical space-times, it excludes the Planck era. Using techniques from loop quantum gravity, the paradigm is extended to a self-consistent theory from the Planck scale to the onset of slow roll inflation, covering some 11 orders of magnitude in energy density and curvature. This preinflationary dynamics also opens a small window for novel effects, e.g., a source for non-Gaussianities, which could extend the reach of cosmological observations to the deep Planck regime of the early Universe.

Conformational Asymmetry and Quasicrystal Approximants in Linear Diblock Copolymers

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Multisensory Integration of Visual and Vestibular Signals Improves Heading Discrimination in the Presence of a Moving Object

PubMed Central

Dokka, Kalpana; DeAngelis, Gregory C.

2015-01-01

Humans and animals are fairly accurate in judging their direction of self-motion (i.e., heading) from optic flow when moving through a stationary environment. However, an object moving independently in the world alters the optic flow field and may bias heading perception if the visual system cannot dissociate object motion from self-motion. We investigated whether adding vestibular self-motion signals to optic flow enhances the accuracy of heading judgments in the presence of a moving object. Macaque monkeys were trained to report their heading (leftward or rightward relative to straight-forward) when self-motion was specified by vestibular, visual, or combined visual-vestibular signals, while viewing a display in which an object moved independently in the (virtual) world. The moving object induced significant biases in perceived heading when self-motion was signaled by either visual or vestibular cues alone. However, this bias was greatly reduced when visual and vestibular cues together signaled self-motion. In addition, multisensory heading discrimination thresholds measured in the presence of a moving object were largely consistent with the predictions of an optimal cue integration strategy. These findings demonstrate that multisensory cues facilitate the perceptual dissociation of self-motion and object motion, consistent with computational work that suggests that an appropriate decoding of multisensory visual-vestibular neurons can estimate heading while discounting the effects of object motion. SIGNIFICANCE STATEMENT Objects that move independently in the world alter the optic flow field and can induce errors in perceiving the direction of self-motion (heading). We show that adding vestibular (inertial) self-motion signals to optic flow almost completely eliminates the errors in perceived heading induced by an independently moving object. Furthermore, this increased accuracy occurs without a substantial loss in the precision. Our results thus demonstrate that vestibular signals play a critical role in dissociating self-motion from object motion. PMID:26446214

Young Engineers and Scientists (YES) 2009 - Engaging Students and Teachers in Space Research

NASA Astrophysics Data System (ADS)

Boice, D. C.; Reiff, P. H.

2009-12-01

During the past 17 years, Young Engineers and Scientists (YES) has been a community partnership between local high schools in San Antonio, Texas (USA), and Southwest Research Institute (SwRI). The goals of YES are to increase the number of high school students, especially those from underrepresented groups, seeking careers in science and engineering, to enhance their success in entering the college and major of their choice, and to promote teacher development in STEM fields. This is accomplished by allowing students and teachers to interact on a continuing basis with role models at SwRI in real-world research experiences in physical sciences (including space science), information sciences, and a variety of engineering fields. A total of 218 students have completed YES or are currently enrolled. Of these students, 37% are females and 56% are ethnic minorities, reflecting the local ethnic diversity, and 67% represent underserved groups. Presently, there are 20 students and 3 teachers enrolled in the YES 2009/2010 Program. YES consists of an intensive three-week summer workshop held at SwRI where students and teachers experience the research environment and a collegial mentorship where they complete individual research projects under the guidance of SwRI mentors during the academic year. At the end of the school year, students publicly present and display their work, spreading career awareness to other students and teachers. Teachers participate in an in-service workshop to share classroom materials and spread awareness of space-related research. YES students develop a website (yesserver.space.swri.edu) for topics in space science (this year was NASA's MMS Mission) and high school science teachers develop space-related lessons for classroom presentation. Partnerships between research institutes, local high schools, and community foundations, like the YES Program, can positively affect students’ preparation for STEM careers via real-world research experiences with mentorship teams consisting of professional staff and qualified teachers. Acknowledgements. We acknowledge support from the NASA MMS Mission, Texas Space Grant Consortium, SwRI, and local charitable foundations.

Young Engineers and Scientists (YES) 2010 - Engaging Teachers in Space Research

NASA Astrophysics Data System (ADS)

Boice, D. C.; Reiff, P. H.

2010-12-01

During the past 18 years, Young Engineers and Scientists (YES) has been a community partnership between local high schools in San Antonio, Texas (USA), and Southwest Research Institute (SwRI). The goals of YES are to increase the number of high school students, especially those from underrepresented groups, seeking careers in science and engineering, to enhance their success in entering the college and major of their choice, and to promote teacher development in STEM fields. This is accomplished by allowing students and teachers to interact on a continuing basis with role models at SwRI in real-world research experiences in physical sciences (including space science), information sciences, and a variety of engineering fields. A total of 239 students have completed YES or are currently enrolled. Of these students, 38% are females and 56% are ethnic minorities, reflecting the local ethnic diversity, and 67% represent underserved groups. Presently, there are 21 students and 9 secondary school teachers enrolled in the YES 2010/2011 Program. YES consists of an intensive three-week summer workshop held at SwRI where students and teachers experience the research environment and a collegial mentorship where they complete individual research projects under the guidance of SwRI mentors during the academic year. YES students develop a website (yesserver.space.swri.edu) for topics in space science (this year was ESA's Rosetta Mission) and high school STEM teachers develop space-related lessons for classroom presentation. Teachers participate in an in-service workshop to share their developed classroom materials and spread awareness of space-related research. At the end of the school year, students publicly present and display their work, spreading career awareness to other students and teachers. Partnerships between research institutes, local high schools, and community foundations, like the YES Program, can positively affect students’ preparation for STEM careers via real-world research experiences with mentorship teams consisting of professional staff and qualified teachers. Acknowledgements: We acknowledge support from the NASA MMS Mission, Texas Space Grant Consortium, SwRI, and local charitable foundations.

Research and Development at NASA

NASA Technical Reports Server (NTRS)

2004-01-01

The Vision for Space Exploration marks the next segment of NASA's continuing journey to find answers to compelling questions about the origins of the solar system, the existence of life beyond Earth, and the ability of humankind to live on other worlds. The success of the Vision relies upon the ongoing research and development activities conducted at each of NASA's 10 field centers. In an effort to promote synergy across NASA as it works to meet its long-term goals, the Agency restructured its Strategic Enterprises into four Mission Directorates that align with the Vision. Consisting of Exploration Systems, Space Operations, Science, and Aeronautics Research, these directorates provide NASA Headquarters and the field centers with a streamlined approach to continue exploration both in space and on Earth.

Long term dose monitoring onboard the European Columbus module of the international space station (ISS) in the frame of DOSIS and DOSIS 3D project - results from the active instruments

NASA Astrophysics Data System (ADS)

Burmeister, Soenke; Berger, Thomas; Reitz, Guenther; Boehme, Matthias; Haumann, Lutz; Labrenz, Johannes

Besides the effects of the microgravity environment, and the psychological and psychosocial problems encountered in confined spaces, radiation is the main health detriment for long duration human space missions. The radiation environment encountered in space differs in nature from that on earth, consisting mostly of high energetic ions from protons up to iron, resulting in radiation levels far exceeding the ones encountered on earth for occupational radiation workers. Accurate knowledge of the physical characteristics of the space radiation field in dependence on the solar activity, the orbital parameters and the different shielding configurations of the International Space Station ISS is therefore needed. For the investigation of the spatial and temporal distribution of the radiation field inside the European COLUMBUS module the experiment DOSIS (Dose Distribution Inside the ISS) under the lead of DLR has been launched on July 15 (th) 2009 with STS-127 to the ISS. The experimental package was transferred from the Space Shuttle into COLUMBUS on July 18 (th) . It consists of a combination of passive detector packages (PDP) distributed at 11 locations inside the European Columbus Laboratory and two active radiation detectors (Dosimetry Telescopes = DOSTELs) with a DDPU (DOSTEL Data and Power Unit) in a Nomex pouch (DOSIS MAIN BOX) mounted at a fixed location beneath the European Physiology Module rack (EPM) inside COLUMBUS. The active components of the DOSIS experiment were operational from July 18 (th) 2009 to June 16 (th) 2011. After refurbishment the hardware has been reactivated on May 15 (th) 2012 as active part of the DOSIS 3D experiment and provides continuous data since this activation. The presentation will focus on the latest results from the two DOSTEL instruments as absorbed dose, dose equivalent and the related LET spectra gathered within the DOSIS (2009 - 2011) and DOSIS 3D (2012 - 2014) experiment. The CAU contributions to DOSIS and DOSIS 3D are financially supported by BMWi under Grants 50WB0826, 50WB1026 and 50WB1232

Part 1: Classical laser. Part 2: The effect of velocity changing collisions on the output of a gas laser. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Borenstein, M.

1972-01-01

A classical model for laser action is discussed, in which an active medium consisting of anharmonic oscillators interacts with an electromagnetic field in a resonant cavity. Comparison with the case of a medium consisting of harmonic oscillators shows the significance of nonlinearities for producing self-sustained oscillations in the radiation field. A theoretical model is presented for the pressure dependence of the intensity of a gas laser, in which only velocity-changing collisions with foreign gas atoms are included. A collision model for hard sphere, repulsive interactions was derived. Collision theory was applied to a third-order expansion of the polarization in powers of the cavity electric field (weak signal theory).

How do the outcomes of the DEKA Arm compare to conventional prostheses?

PubMed

Resnik, Linda J; Borgia, Matthew L; Acluche, Frantzy; Cancio, Jill M; Latlief, Gail; Sasson, Nicole

2018-01-01

Objectives were to 1) compare self-reported function, dexterity, activity performance, quality of life and community integration of the DEKA Arm to conventional prostheses; and 2) examine differences in outcomes by conventional prosthesis type, terminal device type and by DEKA Arm configuration level. This was a two-part study; Part A consisted of in-laboratory training. Part B consisted of home use. Study participants were 23 prosthesis users (mean age = 45 ± 16; 87% male) who completed Part A, and 15 (mean age = 45 ± 18; 87% male) who completed Parts A and B. Outcomes including self-report and performance measures, were collected at Baseline using participants' personal prostheses and at the End of Parts A and B. Scores were compared using paired t-tests. Wilcoxon signed-rank tests were used to compare outcomes for the full sample, and for the sample stratified by device and terminal device type. Analysis of outcomes by configuration level was performed graphically. At the End of Part A activity performance using the DEKA Arm and conventional prosthesis was equivalent, but slower with the DEKA Arm. After Part B, performance using the DEKA Arm surpassed conventional prosthesis scores, and speed of activity completion was equivalent. Participants reported using the DEKA Arm to perform more activities, had less perceived disability, and less difficulty in activities at the End of A and B as compared to Baseline. No differences were observed in dexterity, prosthetic skill, spontaneity, pain, community integration or quality of life. Comparisons stratified by device type revealed similar patterns. Graphic comparisons revealed variations by configuration level. Participants using the DEKA Arm had less perceived disability and more engagement of the prosthesis in everyday tasks, although activity performance was slower. After home use experience, activity performance was improved and activity speed equivalent to using conventional prostheses.

Reconfigurable Very Long Instruction Word (VLIW) Processor

NASA Technical Reports Server (NTRS)

Velev, Miroslav N.

2015-01-01

Future NASA missions will depend on radiation-hardened, power-efficient processing systems-on-a-chip (SOCs) that consist of a range of processor cores custom tailored for space applications. Aries Design Automation, LLC, has developed a processing SOC that is optimized for software-defined radio (SDR) uses. The innovation implements the Institute of Electrical and Electronics Engineers (IEEE) RazorII voltage management technique, a microarchitectural mechanism that allows processor cores to self-monitor, self-analyze, and selfheal after timing errors, regardless of their cause (e.g., radiation; chip aging; variations in the voltage, frequency, temperature, or manufacturing process). This highly automated SOC can also execute legacy PowerPC 750 binary code instruction set architecture (ISA), which is used in the flight-control computers of many previous NASA space missions. In developing this innovation, Aries Design Automation has made significant contributions to the fields of formal verification of complex pipelined microprocessors and Boolean satisfiability (SAT) and has developed highly efficient electronic design automation tools that hold promise for future developments.

Completing and Adapting Models of Biological Processes

NASA Technical Reports Server (NTRS)

Margaria, Tiziana; Hinchey, Michael G.; Raffelt, Harald; Rash, James L.; Rouff, Christopher A.; Steffen, Bernhard

2006-01-01

We present a learning-based method for model completion and adaptation, which is based on the combination of two approaches: 1) R2D2C, a technique for mechanically transforming system requirements via provably equivalent models to running code, and 2) automata learning-based model extrapolation. The intended impact of this new combination is to make model completion and adaptation accessible to experts of the field, like biologists or engineers. The principle is briefly illustrated by generating models of biological procedures concerning gene activities in the production of proteins, although the main application is going to concern autonomic systems for space exploration.

Test-retest reliability of the Mandarin versions of the Hypertension Self-Care Profile instrument.

PubMed

Ngoh, Soh Heng Agnes; Lim, Hazel Wai Ling; Koh, Yi Ling Eileen; Tan, Ngiap Chuan

2017-11-01

Self-efficacy in essential hypertension can be measured using scales, such as the "Hypertension Self-Care Profile" (HTN-SCP) questionnaire. It assesses "Behavior", "Motivation", and "Self-efficacy" in 3 domains, respectively. This study aimed to validate the Mandarin version of HTN-SCP instrument (HTN-SCP-Mn) targeted at patients of Chinese ethnicity with hypertension.Our study recruited Chinese patients, aged 40 years and older, with essential hypertension from a public primary healthcare clinic in Singapore. The 60-item HTN-SCP-Mn questionnaire was completed online using a tablet or smartphone on enrolment. A retest was conducted 2 weeks after the initial test. Reliability was assessed by internal consistency and test-retest reliability using Cronbach alpha and intraclass correlation coefficients (ICC). Differences between the overall HTN-SCP-Mn scores of the patients and their self-reported self-management activities were also determined using independent t test.Of the 153 patients who completed the HTN-SCP-Mn during the initial test, 79 responded to the test-retest evaluation. Reliability of the 3 domains "Behavior", "Motivation", and "Self-efficacy" obtained high internal consistency (Cronbach alpha = 0.838, 0.929, and 0.927, respectively). The item total correlation ranged from 0.058 to 0.677 for Behavior, 0.374 to 0.798 for Motivation, and 0.326 to 0.767 for self-efficacy. The ICC indicated fair to good test-retest reliability with scores of 0.643, 0.579, and 0.710 for the respective domains.The results showed face validity of the HTN-SCP-Mn instrument, indicating its potential application in mandarin-proficient patients. Further study is needed to correlate its scores with objective demonstration of self-efficacy.

Naturally induced secondary radiation in interplanetary space: Preliminary analyses for gamma radiation and radioisotope production from thermal neutron activation

NASA Technical Reports Server (NTRS)

Plaza-Rosado, Heriberto

1991-01-01

Thermal neutron activation analyses were carried out for various space systems components to determine gamma radiation dose rates and food radiation contamination levels. The space systems components selected were those for which previous radiation studies existed. These include manned space vehicle radiation shielding, liquid hydrogen propellant tanks for a Mars mission, and a food supply used as space vehicle radiation shielding. The computational method used is based on the fast neutron distribution generated by the BRYNTRN and HZETRN transport codes for Galactic Cosmic Rays (GCR) at solar minimum conditions and intense solar flares in space systems components. The gamma dose rates for soft tissue are calculated for water and aluminum space vehicle slab shields considering volumetric source self-attenuation and exponential buildup factors. In the case of the lunar habitat with regolith shielding, a completely exposed spherical habitat was assumed for mathematical convenience and conservative calculations. Activation analysis of the food supply used as radiation shielding is presented for four selected nutrients: potassium, calcium, sodium, and phosphorus. Radioactive isotopes that could represent a health hazard if ingested are identified and their concentrations are identified. For nutrients soluble in water, it was found that all induced radioactivity was below the accepted maximum permissible concentrations.

Naturally induced secondary radiation in interplanetary space: Preliminary analyses for gamma radiation and radioisotope production from thermal neutron activation

NASA Astrophysics Data System (ADS)

Plaza-Rosado, Heriberto

1991-09-01

Thermal neutron activation analyses were carried out for various space systems components to determine gamma radiation dose rates and food radiation contamination levels. The space systems components selected were those for which previous radiation studies existed. These include manned space vehicle radiation shielding, liquid hydrogen propellant tanks for a Mars mission, and a food supply used as space vehicle radiation shielding. The computational method used is based on the fast neutron distribution generated by the BRYNTRN and HZETRN transport codes for Galactic Cosmic Rays (GCR) at solar minimum conditions and intense solar flares in space systems components. The gamma dose rates for soft tissue are calculated for water and aluminum space vehicle slab shields considering volumetric source self-attenuation and exponential buildup factors. In the case of the lunar habitat with regolith shielding, a completely exposed spherical habitat was assumed for mathematical convenience and conservative calculations. Activation analysis of the food supply used as radiation shielding is presented for four selected nutrients: potassium, calcium, sodium, and phosphorus. Radioactive isotopes that could represent a health hazard if ingested are identified and their concentrations are identified. For nutrients soluble in water, it was found that all induced radioactivity was below the accepted maximum permissible concentrations.

Using a Web-Based Approach to Assess Test-Retest Reliability of the "Hypertension Self-Care Profile" Tool in an Asian Population: A Validation Study.

PubMed

Koh, Yi Ling Eileen; Lua, Yi Hui Adela; Hong, Liyue; Bong, Huey Shin Shirley; Yeo, Ling Sui Jocelyn; Tsang, Li Ping Marianne; Ong, Kai Zhi; Wong, Sook Wai Samantha; Tan, Ngiap Chuan

2016-03-01

Essential hypertension often requires affected patients to self-manage their condition most of the time. Besides seeking regular medical review of their life-long condition to detect vascular complications, patients have to maintain healthy lifestyles in between physician consultations via diet and physical activity, and to take their medications according to their prescriptions. Their self-management ability is influenced by their self-efficacy capacity, which can be assessed using questionnaire-based tools. The "Hypertension Self-Care Profile" (HTN-SCP) is 1 such questionnaire assessing self-efficacy in the domains of "behavior," "motivation," and "self-efficacy." This study aims to determine the test-retest reliability of HTN-SCP in an English-literate Asian population using a web-based approach. Multiethnic Asian patients, aged 40 years and older, with essential hypertension were recruited from a typical public primary care clinic in Singapore. The investigators guided the patients to fill up the web-based 60-item HTN-SCP in English using a tablet or smartphone on the first visit and refilled the instrument 2 weeks later in the retest. Internal consistency and test-retest reliability were evaluated using Cronbach's Alpha and intraclass correlation coefficients (ICC), respectively. The t test was used to determine the relationship between the overall HTN-SCP scores of the patients and their self-reported self-management activities. A total of 160 patients completed the HTN-SCP during the initial test, from which 71 test-retest responses were completed. No floor or ceiling effect was found for the scores for the 3 subscales. Cronbach's Alpha coefficients were 0.857, 0.948, and 0.931 for "behavior," "motivation," and "self-efficacy" domains respectively, indicating high internal consistency. The item-total correlation ranges for the 3 scales were from 0.105 to 0.656 for Behavior, 0.401 to 0.808 for Motivation, 0.349 to 0.789 for Self-efficacy. The corresponding ICC scores of 0.671, 0.762, and 0.720 for these respective domains showed good test-retest reliability. The correlation of the HTN-SCP scores and patients' reported self-management measures were significant, except for keeping their food diary. HTN-SCP showed satisfactory internal consistency and test-retest reliability in an English literate Asian population. A web-based approach is feasible if similar studies are needed to validate its translated versions of the tool for wider application in the local multilingual population.

Toward large space systems. [Space Construction Base development from shuttles

NASA Technical Reports Server (NTRS)

Daros, C. J.; Freitag, R. F.; Kline, R. L.

1977-01-01

The design of the Space Transportation System, consisting of the Space Shuttle, Spacelab, and upper stages, provides experience for the development of more advanced space systems. The next stage will involve space stations in low earth orbit with limited self-sufficiency, characterized by closed ecological environments, space-generated power, and perhaps the first use of space materials. The third phase would include manned geosynchronous space-station activity and a return to lunar operations. Easier access to space will encourage the use of more complex, maintenance-requiring satellites than those currently used. More advanced space systems could perform a wide range of public services such as electronic mail, personal and police communication, disaster control, earthquake detection/prediction, water availability indication, vehicle speed control, and burglar alarm/intrusion detection. Certain products, including integrated-circuit chips and some enzymes, can be processed to a higher degree of purity in space and might eventually be manufactured there. Hardware including dishes, booms, and planar surfaces necessary for advanced space systems and their development are discussed.

Brain system for mental orientation in space, time, and person.

PubMed

Peer, Michael; Salomon, Roy; Goldberg, Ilan; Blanke, Olaf; Arzy, Shahar

2015-09-01

Orientation is a fundamental mental function that processes the relations between the behaving self to space (places), time (events), and person (people). Behavioral and neuroimaging studies have hinted at interrelations between processing of these three domains. To unravel the neurocognitive basis of orientation, we used high-resolution 7T functional MRI as 16 subjects compared their subjective distance to different places, events, or people. Analysis at the individual-subject level revealed cortical activation related to orientation in space, time, and person in a precisely localized set of structures in the precuneus, inferior parietal, and medial frontal cortex. Comparison of orientation domains revealed a consistent order of cortical activity inside the precuneus and inferior parietal lobes, with space orientation activating posterior regions, followed anteriorly by person and then time. Core regions at the precuneus and inferior parietal lobe were activated for multiple orientation domains, suggesting also common processing for orientation across domains. The medial prefrontal cortex showed a posterior activation for time and anterior for person. Finally, the default-mode network, identified in a separate resting-state scan, was active for all orientation domains and overlapped mostly with person-orientation regions. These findings suggest that mental orientation in space, time, and person is managed by a specific brain system with a highly ordered internal organization, closely related to the default-mode network.

Physical activity, self-efficacy, and health-related quality of life in persons with multiple sclerosis: analysis of associations between individual-level changes over one year.

PubMed

Motl, Robert W; McAuley, Edward; Wynn, Daniel; Sandroff, Brian; Suh, Yoojin

2013-03-01

Physical activity and self-efficacy represent behavioral and psychological factors, respectively, that are compromised in persons with multiple sclerosis (MS), but might be modifiable through intervention and result in better health-related quality of life (HRQOL). The present study adopted a panel research design and examined the associations between individual-level changes in physical activity, self-efficacy, and HRQOL over a one-year period in persons with MS. The sample consisted of 269 persons with relapsing-remitting MS who completed the Godin Leisure-Time Questionnaire (GLTEQ), Multiple Sclerosis Self-Efficacy (MSSE) Scale, and Multiple Sclerosis Quality of Life-29 (MSIS-29) Scale on two occasions that were separated by 1 year. The data were analyzed using panel analysis in Mplus 3.0. The initial panel analysis indicated that individual-level change in physical activity was associated with individual-level change in both physical and psychological HRQOL. The subsequent panel analysis indicated that (a) individual-level change in self-efficacy for functioning with MS was associated with individual-level change in physical HRQOL, whereas individual-level change in self-efficacy for control was associated with individual-level change in psychological HRQOL; (b) individual-level change in self-efficacy for functioning with MS, but not self-efficacy for control, mediated the association between individual-level change in physical activity and physical HRQOL; and (c) individual-level change in self-efficacy for controlling MS was the strongest predictor of individual-level change in HRQOL. Physical activity and self-efficacy both might be important targets of subsequent behavioral and self-management interventions for improving the HRQOL of persons with MS, although self-efficacy is seemingly more important than physical activity.

Oxygen uptake during functional activities after stroke—Reliability and validity of a portable ergospirometry system

PubMed Central

Brurok, Berit; Tjønna, Arnt Erik; Tørhaug, Tom; Askim, Torunn

2017-01-01

Background People with stroke have a low peak aerobic capacity and experience increased effort during performance of daily activities. The purpose of this study was to examine test-retest reliability of a portable ergospirometry system in people with stroke during performance of functional activities in a field-test. Secondary aims were to examine the proportion of oxygen consumed during the field-test in relation to the peak-test and to analyse the correlation between the oxygen uptake during the field-test and peak-test in order to support the validity of the field-test. Methods With simultaneous measurement of oxygen consumption, participants performed a standardized field-test consisting of five activities; walking over ground, stair walking, stepping over obstacles, walking slalom between cones and from a standing position lifting objects from one height to another. All activities were performed in self-selected speed. Prior to the field-test, a peak aerobic capacity test was performed. The field-test was repeated minimum 2 and maximum 14 days between the tests. ICC2,1 and Bland Altman tests (Limits of Agreement, LoA) were used to analyse test-retest reliability. Results In total 31 participants (39% women, mean (SD) age 54.5 (12.7) years and 21.1 (14.3) months’ post-stroke) were included. The ICC2,1 was ≥ 0.80 for absolute V̇O2, relative V̇O2, minute ventilation, CO2, respiratory exchange ratio, heart rate and Borgs rating of perceived exertion. ICC2,1 for total time to complete the field-test was 0.99. Mean difference in steady state V̇O2 during Test 1 and Test 2 was -0.40 (2.12) The LoAs were -3.75 and 4.51. Participants spent 60.7% of their V̇O2peak performing functional activities. Correlation between field-test and peak-test was 0.689, p = 0.001 for absolute and 0.733, p = 0.001 for relative V̇O2. Conclusions This study presents first evidence on reliability of oxygen uptake during performance of functional activities after stroke, showing very good test-retest reliability. The secondary analysis showed that the amount of energy spent during the field-test relative to the peak-test was high and the correlation between the two test was good, supporting the validity of this method. PMID:29065164

Representations of time coordinates in FITS. Time and relative dimension in space

NASA Astrophysics Data System (ADS)

Rots, Arnold H.; Bunclark, Peter S.; Calabretta, Mark R.; Allen, Steven L.; Manchester, Richard N.; Thompson, William T.

2015-02-01

Context. In a series of three previous papers, formulation and specifics of the representation of world coordinate transformations in FITS data have been presented. This fourth paper deals with encoding time. Aims: Time on all scales and precisions known in astronomical datasets is to be described in an unambiguous, complete, and self-consistent manner. Methods: Employing the well-established World Coordinate System (WCS) framework, and maintaining compatibility with the FITS conventions that are currently in use to specify time, the standard is extended to describe rigorously the time coordinate. Results: World coordinate functions are defined for temporal axes sampled linearly and as specified by a lookup table. The resulting standard is consistent with the existing FITS WCS standards and specifies a metadata set that achieves the aims enunciated above.

Effect of thermionic cathode heating current self-magnetic field on gaseous plasma generator characteristics

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

Lopatin, I. V., E-mail: lopatin@opee.hcei.tsc.ru; Akhmadeev, Yu. H.; Koval, N. N.

2015-10-15

The performance capabilities of the PINK, a plasma generator with a thermionic cathode mounted in the cavity of a hollow cathode, depending for its operation on a non-self-sustained low-pressure gas discharge have been investigated. It has been shown that when a single-filament tungsten cathode 2 mm in diameter is used and the peak filament current is equal to or higher than 100 A, the self-magnetic field of the filament current significantly affects the discharge current and voltage waveforms. This effect is due to changes in the time and space distributions of the emission current density from the hot cathode. Whenmore » the electron mean free path is close to the characteristic dimensions of the thermionic cathode, the synthesized plasma density distribution is nonuniform and the cathode is etched nonuniformly. The cathode lifetime in this case is 8–12 h. Using a cathode consisting of several parallel-connected tungsten filaments ∼0.8 mm in diameter moderates the effect of the self-magnetic field of the filament current and nearly doubles the cathode lifetime. The use of this type of cathode together with a discharge igniting electrode reduces the minimum operating pressure in the plasma generator to about one third of that required for the generator operation with a single-filament cathode (to 0.04 Pa)« less

Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

NASA Technical Reports Server (NTRS)

Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

2007-01-01

We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

Side-chain conformational space analysis (SCSA): A multi conformation-based QSAR approach for modeling and prediction of protein-peptide binding affinities

NASA Astrophysics Data System (ADS)

Zhou, Peng; Chen, Xiang; Shang, Zhicai

2009-03-01

In this article, the concept of multi conformation-based quantitative structure-activity relationship (MCB-QSAR) is proposed, and based upon that, we describe a new approach called the side-chain conformational space analysis (SCSA) to model and predict protein-peptide binding affinities. In SCSA, multi-conformations (rather than traditional single-conformation) have received much attention, and the statistical average information on multi-conformations of side chains is determined using self-consistent mean field theory based upon side chain rotamer library. Thereby, enthalpy contributions (including electrostatic, steric, hydrophobic interaction and hydrogen bond) and conformational entropy effects to the binding are investigated in terms of occurrence probability of residue rotamers. Then, SCSA was applied into the dataset of 419 HLA-A*0201 binding peptides, and nonbonding contributions of each position in peptide ligands are well determined. For the peptides, the hydrogen bond and electrostatic interactions of the two ends are essential to the binding specificity, van der Waals and hydrophobic interactions of all the positions ensure strong binding affinity, and the loss of conformational entropy at anchor positions partially counteracts other favorable nonbonding effects.

Cognitive and Behavioral Skills Exercises Completed by Patients with Major Depression During Smartphone Cognitive Behavioral Therapy: Secondary Analysis of a Randomized Controlled Trial

PubMed Central

Horikoshi, Masaru; Fujita, Hirokazu; Tsujino, Naohisa; Jinnin, Ran; Kako, Yuki; Ogawa, Sei; Sato, Hirotoshi; Kitagawa, Nobuki; Shinagawa, Yoshihiro; Ikeda, Yoshio; Imai, Hissei; Tajika, Aran; Ogawa, Yusuke; Akechi, Tatsuo; Yamada, Mitsuhiko; Shimodera, Shinji; Watanabe, Norio; Inagaki, Masatoshi; Hasegawa, Akio

2018-01-01

Background A strong and growing body of evidence has demonstrated the effectiveness of cognitive behavioral therapy (CBT), either face-to-face, in person, or as self-help via the Internet, for depression. However, CBT is a complex intervention consisting of several putatively effective components, and how each component may or may not contribute to the overall effectiveness of CBT is poorly understood. Objective The aim of this study was to investigate how the users of smartphone CBT use and benefit from various components of the program. Methods This is a secondary analysis from a 9-week, single-blind, randomized controlled trial that has demonstrated the effectiveness of adjunctive use of smartphone CBT (Kokoro-App) over antidepressant pharmacotherapy alone among patients with drug-resistant major depressive disorder (total n=164, standardized mean difference in depression severity at week 9=0.40, J Med Internet Res). Kokoro-App consists of three cognitive behavioral skills of self-monitoring, behavioral activation, and cognitive restructuring, with corresponding worksheets to fill in. All activities of the participants learning each session of the program and completing each worksheet were uploaded onto Kokoro-Web, which each patient could use for self-check. We examined what use characteristics differentiated the more successful users of the CBT app from the less successful ones, split at the median of change in depression severity. Results A total of 81 patients with major depression were allocated to the smartphone CBT. On average, they completed 7.0 (standard deviation [SD] 1.4) out of 8 sessions of the program; it took them 10.8 (SD 4.2) days to complete one session, during which they spent 62 min (SD 96) on the app. There were no statistically significant differences in the number of sessions completed, time spent for the program, or the number of completed self-monitoring worksheets between the beneficiaries and the nonbeneficiaries. However, the former completed more behavioral activation tasks, engaged in different types of activities, and also filled in more cognitive restructuring worksheets than the latter. Activities such as “test-drive a new car,” “go to a coffee shop after lunch,” or “call up an old friend” were found to be particularly rewarding. All cognitive restructuring strategies were found to significantly decrease the distress level, with “What would be your advice to a friend who has a similar problem?” found more helpful than some other strategies. Conclusions The CBT program offered via smartphone and connected to the remote server is not only effective in alleviating depression but also opens a new avenue in gathering information of what and how each participant may utilize the program. The activities and strategies found useful in this analysis will provide valuable information in brush-ups of the program itself and of mobile health (mHealth) in general. Trial Registration Japanese Clinical Trials Registry UMIN CTR 000013693; https://upload.umin.ac.jp/cgi-open-bin/ctr_e/ ctr_view.cgi?recptno=R000015984 (Archived by WebCite at http://www.webcitation.org/6u6pxVwik) PMID:29326098

Hybrid Simulations of Pickup Ions and Ion Cyclotron Waves at Enceladus

NASA Astrophysics Data System (ADS)

Cowee, M.; Wei, H.; Tokar, R. L.

2014-12-01

Saturn's moon Enceladus releases tens of kilograms per second of water-group neutrals from its southern plumes. These neutrals are ionized and accelerated by the background co-rotation electric field, producing a local population of pickup ions with a ring distribution in velocity space. This velocity space distribution is highly unstable to the growth of electromagnetic ion cyclotron waves whose amplitudes are generally related to the pickup ion production rate, the mass of the pickup ion, the pickup velocity, and the degree of damping by the background plasma. Observations from the Cassini spacecraft show the amplitudes of the waves generally increase with distance within 2 Enceladus radii of the Moon, consistent with an increasing density of pickup ion source, but then decrease right at the Moon, consistent with zero pickup velocity in the stagnating plasma flow. In order to interpret the observed wave amplitudes in terms of ion production rates at Enceladus, we carry out self-consistent hybrid simulations of the growth of ion cyclotron waves from pickup ions to determine the relationship between wave amplitude and background plasma and ion pickup conditions.

Twistor encoding of Lienard--Wiechert fields in Minkowski space-time

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

Porter, J.R.

1985-03-01

The twistor encoding of the anti-self-dual Lienard--Wiechert field on Minkowski space-time yields a considerably richer structure than that of the Coulomb field encoding due to the presence of a nonzero radiation field. The combination of advanced and retarded transverse fields together with the longitudinal field and the individual aspects of these fields provides this structure. Higher-order longitudinal moments can be incorporated so that general longitudinal fields can be given a twistor description.

Low-Frequency Oscillations and Transport Processes Induced by Multiscale Transverse Structures in the Polar Wind Outflow: A Three-Dimensional Simulation

NASA Technical Reports Server (NTRS)

Ganguli, Supriya B.; Gavrishchaka, Valeriy V.

1999-01-01

Multiscale transverse structures in the magnetic-field-aligned flows have been frequently observed in the auroral region by FAST and Freja satellites. A number of multiscale processes, such as broadband low-frequency oscillations and various cross-field transport effects are well correlated with these structures. To study these effects, we have used our three-dimensional multifluid model with multiscale transverse inhomogeneities in the initial velocity profile. Self-consistent-frequency mode driven by local transverse gradients in the generation of the low field-aligned ion flow and associated transport processes were simulated. Effects of particle interaction with the self-consistent time-dependent three-dimensional wave potential have been modeled using a distribution of test particles. For typical polar wind conditions it has been found that even large-scale (approximately 50 - 100 km) transverse inhomogeneities in the flow can generate low-frequency oscillations that lead to significant flow modifications, cross-field particle diffusion, and other transport effects. It has also been shown that even small-amplitude (approximately 10 - 20%) short-scale (approximately 10 km) modulations of the original large-scale flow profile significantly increases low-frequency mode generation and associated cross-field transport, not only at the local spatial scales imposed by the modulations but also on global scales. Note that this wave-induced cross-field transport is not included in any of the global numerical models of the ionosphere, ionosphere-thermosphere, or ionosphere-polar wind. The simulation results indicate that the wave-induced cross-field transport not only affects the ion outflow rates but also leads to a significant broadening of particle phase-space distribution and transverse particle diffusion.

Design methodology and projects for space engineering

NASA Technical Reports Server (NTRS)

Nichols, S.; Kleespies, H.; Wood, K.; Crawford, R.

1993-01-01

NASA/USRA is an ongoing sponsor of space design projects in the senior design course of the Mechanical Engineering Department at The University of Texas at Austin. This paper describes the UT senior design sequence, consisting of a design methodology course and a capstone design course. The philosophical basis of this sequence is briefly summarized. A history of the Department's activities in the Advanced Design Program is then presented. The paper concludes with a description of the projects completed during the 1991-92 academic year and the ongoing projects for the Fall 1992 semester.

Electron Holes in phase-space: what they are and why they matter

NASA Astrophysics Data System (ADS)

Hutchinson, I. H.

2016-10-01

Plasma electron holes are soliton-like electric potential structures sustained self-consistently by a deficit of phase-space density on trapped orbits. They are a class of Bernstein Green and Kruskal (BGK)-mode phase-space vortices, long studied in basic analytic and computational theory and observed in some experiments. Recently it has become clear from space-craft observations that isolated potential structures with the character of electron holes constitute an important component of space-plasma turbulence. Modern computational simulations of collisionless plasmas also often observe electron holes to form as a nonlinear consequence of kinetic electron instabilities. This tutorial will explain the basic theory of electron hole structure, trace the development of the understanding of electron holes, and survey some of the observational evidence for their significance. It was found early on that unmagnetized multidimensional simulations of electron two-stream instabilities do not show the long lived holes that appear in one dimension. Deliberately-created 1-D slab holes in multiple dimensions experience a transverse instability unless the guiding magnetic field is strong enough. Analysis has yet to identify unequivocally the instability mechanism and threshold; but it can show that spherically symmetric holes in 3-D without magnetic field are essentially impossible. Recent simulations have studied holes' formation, self-acceleration, merging, splitting, and growth. Analytic understanding of many of these phenomena is gained from the kinematics of the hole regarded as a coherent entity, accounting for the plasma momentum changes it induces, and especially the interaction with the ions. Electron holes can travel at up to approximately the electron thermal speed, but not slower (relative to ions) than several times the ion acoustic speed. Some notable current research questions will be described.

High-power 1.25 µm InAs QD VECSEL based on resonant periodic gain structure

NASA Astrophysics Data System (ADS)

Albrecht, Alexander R.; Rotter, Thomas J.; Hains, Christopher P.; Stintz, Andreas; Xin, Guofeng; Wang, Tsuei-Lian; Kaneda, Yushi; Moloney, Jerome V.; Malloy, Kevin J.; Balakrishnan, Ganesh

2011-03-01

We compare an InAs quantum dot (QD) vertical external-cavity surface-emitting laser (VECSEL) design consisting of 4 groups of 3 closely spaced QD layers with a resonant periodic gain (RPG) structure, where each of the 12 QD layers is placed at a separate field antinode. This increased the spacing between the QDs, reducing strain and greatly improving device performance. For thermal management, the GaAs substrate was thinned and indium bonded to CVD diamond. A fiber-coupled 808 nm diode laser was used as pump source, a 1% transmission output coupler completed the cavity. CW output powers over 4.5 W at 1250 nm were achieved.

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

DOE PAGES

Banerjee, Amartya S.; Suryanarayana, Phanish; Pask, John E.

2016-01-21

Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization of DIIS in which Pulay extrapolation is performed at periodic intervals rather than on every self-consistent field iteration, and linear mixing is performed on all other iterations. Lastly, we demonstrate through numerical tests on a wide variety of materials systems in the framework of density functional theory that the proposed generalization of Pulay's method significantly improves its robustness and efficiency.

Pair-Starved Pulsar Magnetospheres

NASA Technical Reports Server (NTRS)

Muslimov, Alex G.; Harding, Alice K.

2009-01-01

We propose a simple analytic model for the innermost (within the light cylinder of canonical radius, approx. c/Omega) structure of open-magnetic-field lines of a rotating neutron star (NS) with relativistic outflow of charged particles (electrons/positrons) and arbitrary angle between the NS spin and magnetic axes. We present the self-consistent solution of Maxwell's equations for the magnetic field and electric current in the pair-starved regime where the density of electron-positron plasma generated above the pulsar polar cap is not sufficient to completely screen the accelerating electric field and thus establish thee E . B = 0 condition above the pair-formation front up to the very high altitudes within the light cylinder. The proposed mode1 may provide a theoretical framework for developing the refined model of the global pair-starved pulsar magnetosphere.

Undeveloped green space and free-time physical activity in 11 to 13-year-old children.

PubMed

Janssen, Ian; Rosu, Andrei

2015-02-21

Research on the association between the physical environment and physical activity in children has focused on built and developed features or total green space. The impact of natural, undeveloped green spaces is unknown. The objective of this study was to determine whether the presence of undeveloped green spaces in the home neighborhood are associated with physical activity in 11 to 13-year-olds. This was a cross-sectional study of grade 6 to 8 urban residing Canadian students who participated in the 2009/10 Health Behaviour in School-Aged Children survey. Children self-reported the frequency they participated in physical activity in their free-time outside of school hours. Geographic Information Systems (GIS) were used to assess the proportion of land area within 1 km of participants' homes that was devoted to publicly accessible meadows (i.e., field vegetated primarily by grass and other non-woody plants) and treed areas (i.e., field vegetated primarily by trees and shrubs). Ordinal logistic regression models were used to examine the relationships between the undeveloped green space areas and free-time physical activity. Several intrapersonal, family, and neighborhood environment factors were controlled for in these regression models. The proportion of neighborhood land covered by meadows was not associated with the physical activity outcome (p > 0.6). However, the proportion of neighborhood land covered by treed areas was independently associated with the physical activity outcome (p = 0.02). For each additional 5% increase in the proportion of neighborhood land covered by treed areas there was a corresponding 5% increase (95% confidence interval: 1-10% increase) in the relative odds of increasing free-time physical activity outside of school hours. The physical activity levels of 11 to 13-year-old children was associated with the amount of space in their home neighborhood devoted to treed areas.

Augmented Self-Modeling as a Treatment for Children with Selective Mutism.

ERIC Educational Resources Information Center

Kehle, Thomas J.; Madaus, Melissa R.; Baratta, Victoria S.; Bray, Melissa A.

1998-01-01

Describes the treatment of three children experiencing selective mutism. The procedure utilized incorporated self-modeling, mystery motivators, self-reinforcement, stimulus fading, spacing, and antidepressant medication. All three children evidenced a complete cessation of selective mutism and maintained their treatment gains at follow-up.…

Bayesian power spectrum inference with foreground and target contamination treatment

NASA Astrophysics Data System (ADS)

Jasche, J.; Lavaux, G.

2017-10-01

This work presents a joint and self-consistent Bayesian treatment of various foreground and target contaminations when inferring cosmological power spectra and three-dimensional density fields from galaxy redshift surveys. This is achieved by introducing additional block-sampling procedures for unknown coefficients of foreground and target contamination templates to the previously presented ARES framework for Bayesian large-scale structure analyses. As a result, the method infers jointly and fully self-consistently three-dimensional density fields, cosmological power spectra, luminosity-dependent galaxy biases, noise levels of the respective galaxy distributions, and coefficients for a set of a priori specified foreground templates. In addition, this fully Bayesian approach permits detailed quantification of correlated uncertainties amongst all inferred quantities and correctly marginalizes over observational systematic effects. We demonstrate the validity and efficiency of our approach in obtaining unbiased estimates of power spectra via applications to realistic mock galaxy observations that are subject to stellar contamination and dust extinction. While simultaneously accounting for galaxy biases and unknown noise levels, our method reliably and robustly infers three-dimensional density fields and corresponding cosmological power spectra from deep galaxy surveys. Furthermore, our approach correctly accounts for joint and correlated uncertainties between unknown coefficients of foreground templates and the amplitudes of the power spectrum. This effect amounts to correlations and anti-correlations of up to 10 per cent across wide ranges in Fourier space.

NUMERICAL SIMULATIONS OF CORONAL HEATING THROUGH FOOTPOINT BRAIDING

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

Hansteen, V.; Pontieu, B. De; Carlsson, M.

2015-10-01

Advanced three-dimensional (3D) radiative MHD simulations now reproduce many properties of the outer solar atmosphere. When including a domain from the convection zone into the corona, a hot chromosphere and corona are self-consistently maintained. Here we study two realistic models, with different simulated areas, magnetic field strength and topology, and numerical resolution. These are compared in order to characterize the heating in the 3D-MHD simulations which self-consistently maintains the structure of the atmosphere. We analyze the heating at both large and small scales and find that heating is episodic and highly structured in space, but occurs along loop-shaped structures, andmore » moves along with the magnetic field. On large scales we find that the heating per particle is maximal near the transition region and that widely distributed opposite-polarity field in the photosphere leads to a greater heating scale height in the corona. On smaller scales, heating is concentrated in current sheets, the thicknesses of which are set by the numerical resolution. Some current sheets fragment in time, this process occurring more readily in the higher-resolution model leading to spatially highly intermittent heating. The large-scale heating structures are found to fade in less than about five minutes, while the smaller, local, heating shows timescales of the order of two minutes in one model and one minutes in the other, higher-resolution, model.« less

Risk of defeats in the central nervous system during deep space missions.

PubMed

Kokhan, Viktor S; Matveeva, Marina I; Mukhametov, Azat; Shtemberg, Andrey S

2016-12-01

Space flight factors (SFF) significantly affect the operating activity of astronauts during deep space missions. Gravitational overloads, hypo-magnetic field and ionizing radiation are the main SFF that perturb the normal activity of the central nervous system (CNS). Acute and chronic CNS risks include alterations in cognitive abilities, reduction of motor functions and behavioural changes. Multiple experimental works have been devoted to the SFF effects on integrative functional activity of the brain; however, the model parameters utilized have not always been ideal and consistent. Even less is known regarding the combined effects of these SFF in a real interplanetary mission, for example to Mars. Our review aims to systemize and analyse the last advancements in astrobiology, with a focus on the combined effects of SFF; as well as to discuss on unification of the parameters for ground-based models of deep space missions. Copyright © 2016 Elsevier Ltd. All rights reserved.

Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

NASA Technical Reports Server (NTRS)

Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

2009-01-01

Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

Students take the lead for learning in practice: A process for building self-efficacy into undergraduate nursing education.

PubMed

Henderson, Amanda; Harrison, Penny; Rowe, Jennifer; Edwards, Sam; Barnes, Margaret; Henderson, Simon; Henderson, Amanda

2018-04-10

To prepare graduate nurses for practice, the curriculum and pedagogy need to facilitate student engagement, active learning and the development of self-efficacy. This pilot project describes and explores an initiative, the Check-in and Check-out process, that aims to engage students as active partners in their learning and teaching in their clinical preparation for practice. Three interdependent elements make up the process: a check-in (briefing) part; a clinical practice part, which supports students as they engage in their learning and practise clinical skills; and a check-out (debriefing) part. A student evaluation of this initiative confirmed the value of the process, which has subsequently been embedded in the preparation for practice and work-integrated learning courses in the undergraduate nursing programs at the participating university. The introduction of a singular learning process provides consistency in the learning approach used across clinical learning spaces, irrespective of their location or focus. A consistent learning process-including a common language that easily transfers across all clinical courses and clinical settings-arguably enhances the students' learning experience, helps them to actively manage their preparation for clinical practice and to develop self-efficacy. Copyright © 2018. Published by Elsevier Ltd.

[Development and evaluation of a program to promote self management in patients with chronic hepatitis B].

PubMed

Yang, Jin-Hyang

2012-04-01

The purpose of this study was to identify the effects of the program to promote self management for patients with chronic hepatitis B. The research was a quasi-experimental design using a non-equivalent control group pre-post test. The participants were 61 patients, 29 in the experimental group and 32 in the control group. A pretest and 2 posttests were conducted to measure main variables. For the experimental group, the self-management program, consisting of counseling-centered activities in small groups, was given for 6 weeks. Data were analyzed using χ², t-test, and repeated measures ANOVA with PASW statistics program. There were statistically significant increases in knowledge, self-efficacy, active ways of coping, and self-management compliance but not in passive ways of coping in the experimental group compared to the control group over two different times. The results of this study indicate that the self-management program is effective in increasing knowledge, self-efficacy, active ways of coping, and self-management compliance among patients with chronic hepatitis B. Therefore, it can be usefully utilized in the field of nursing for patients with chronic disease as a nursing intervention for people with chronic hepatitis B.

Numerical Studies of High-Intensity Injection Painting for Project X

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

Drozhdin, A.I.; Vorobiev, L.G.; Johnson, D.E.

Injection phase space painting enables the mitigation of space charge and stability issues, and will be indispensable for the Project-X at Fermilab [1], delivering high-intensity proton beams to HEP experiments. Numerical simulations of multi-turn phase space painting have been performed for the FNAL Recycler Ring, including a self-consistent space charge model. The goal of our studies was to study the injection painting with inclusion of 3D space charge, using the ORBIT tracking code. In a current scenario the painting lasts for 110 turns, twice faster, than we considered in this paper. The optimal wave-forms for painting kickers, which ensure themore » flatter phase distributions, should be found. So far we used a simplified model for painting kicker strength (implemented as the 'ideal bump' in ORBIT). We will include a more realistic field map for the chicane magnets. Additional stripping simulations will be combined. We developed a block for longitudinal painting, which works with arbitrary notches in incoming micro-bunch buckets. The appropriate choice of the amplitude of the second harmonic of RF field will help to flatten the RF-bucket contours, as was demonstrated in 1D simulations. Non-linear lattice issue will be also addressed.« less

The JWST Science Instrument Payload: Mission Context and Status

NASA Technical Reports Server (NTRS)

Greenhouse, Matthew A.

2014-01-01

The James Webb Space Telescope (JWST) is the scientific successor to the Hubble Space Telescope. It is a cryogenic infrared space observatory with a 25 sq m aperture (6 m class) telescope that will achieve diffraction limited angular resolution at a wavelength of 2 microns. The science instrument payload includes four passively cooled near-infrared instruments providing broad- and narrow-band imagery, coronography, as well as multi-object and integral-field spectroscopy over the 0.6 < lambda < 5.0 microns spectrum. An actively cooled mid-infrared instrument provides broad-band imagery, coronography, and integral-field spectroscopy over the 5.0 < lambda < 29 microns spectrum. The JWST is being developed by NASA, in partnership with the European and Canadian Space Agencies, as a general user facility with science observations to be proposed by the international astronomical community in a manner similar to the Hubble Space Telescope. Technology development and mission design are complete. Construction, integration and verification testing is underway in all areas of the program. The JWST is on schedule for launch during 2018.

Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity

DOE PAGES

Leto, Domenick F.; Massie, Allyssa A.; Rice, Derek B.; ...

2016-11-01

The mononuclear Mn(IV)-oxo complex [Mn IV(O)(N4py)] 2+, where N4py is the pentadentate ligand N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine, we propose to attack C–H bonds by an excited-state reactivity pattern [Cho, K.-B.; Shaik, S.; Nam, W. J. Phys. Chem. Lett. 2012, 3, 2851-2856 (DOI: 10.1021/jz301241z)]. In this model, a 4E excited state is utilized to provide a lower-energy barrier for hydrogen-atom transfer. This proposal is intriguing, as it offers both a rationale for the relatively high hydrogen-atom-transfer reactivity of [Mn IV(O)(N4py)] 2+ and a guideline for creating more reactive complexes through ligand modification. Here we employ a combination of electronic absorption and variable-temperature magnetic circularmore » dichroism (MCD) spectroscopy to experimentally evaluate this excited-state reactivity model. Using these spectroscopic methods, in conjunction with time-dependent density functional theory (TD-DFT) and complete-active space self-consistent-field calculations (CASSCF), we define the ligand-field and charge-transfer excited states of [MnIV(O)(N4py)]2+. Through a graphical analysis of the signs of the experimental C-term MCD signals, we unambiguously assign a low-energy MCD feature of [Mn IV(O)(N4py)] 2+ as the 4E excited state predicted to be involved in hydrogen-atom-transfer reactivity. The CASSCF calculations predict enhanced Mn III-oxyl character on the excited-state 4E surface, consistent with previous DFT calculations. Potential-energy surfaces, developed using the CASSCF methods, are used to determine how the energies and wave functions of the ground and excited states evolved as a function of Mn=O distance. Furthermore, the unique insights into ground- and excited-state electronic structure offered by these spectroscopic and computational studies are harmonized with a thermodynamic model of hydrogen-atom-transfer reactivity, which predicts a correlation between transition-state barriers and driving force« less

Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity

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

Leto, Domenick F.; Massie, Allyssa A.; Rice, Derek B.

The mononuclear Mn(IV)-oxo complex [Mn IV(O)(N4py)] 2+, where N4py is the pentadentate ligand N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine, we propose to attack C–H bonds by an excited-state reactivity pattern [Cho, K.-B.; Shaik, S.; Nam, W. J. Phys. Chem. Lett. 2012, 3, 2851-2856 (DOI: 10.1021/jz301241z)]. In this model, a 4E excited state is utilized to provide a lower-energy barrier for hydrogen-atom transfer. This proposal is intriguing, as it offers both a rationale for the relatively high hydrogen-atom-transfer reactivity of [Mn IV(O)(N4py)] 2+ and a guideline for creating more reactive complexes through ligand modification. Here we employ a combination of electronic absorption and variable-temperature magnetic circularmore » dichroism (MCD) spectroscopy to experimentally evaluate this excited-state reactivity model. Using these spectroscopic methods, in conjunction with time-dependent density functional theory (TD-DFT) and complete-active space self-consistent-field calculations (CASSCF), we define the ligand-field and charge-transfer excited states of [MnIV(O)(N4py)]2+. Through a graphical analysis of the signs of the experimental C-term MCD signals, we unambiguously assign a low-energy MCD feature of [Mn IV(O)(N4py)] 2+ as the 4E excited state predicted to be involved in hydrogen-atom-transfer reactivity. The CASSCF calculations predict enhanced Mn III-oxyl character on the excited-state 4E surface, consistent with previous DFT calculations. Potential-energy surfaces, developed using the CASSCF methods, are used to determine how the energies and wave functions of the ground and excited states evolved as a function of Mn=O distance. Furthermore, the unique insights into ground- and excited-state electronic structure offered by these spectroscopic and computational studies are harmonized with a thermodynamic model of hydrogen-atom-transfer reactivity, which predicts a correlation between transition-state barriers and driving force« less

Self-consistent molecular dynamics formulation for electric-field-mediated electrolyte transport through nanochannels

NASA Astrophysics Data System (ADS)

Raghunathan, A. V.; Aluru, N. R.

2007-07-01

A self-consistent molecular dynamics (SCMD) formulation is presented for electric-field-mediated transport of water and ions through a nanochannel connected to reservoirs or baths. The SCMD formulation is compared with a uniform field MD approach, where the applied electric field is assumed to be uniform, for 2nm and 3.5nm wide nanochannels immersed in a 0.5M KCl solution. Reservoir ionic concentrations are maintained using the dual-control-volume grand canonical molecular dynamics technique. Simulation results with varying channel height indicate that the SCMD approach calculates the electrostatic potential in the simulation domain more accurately compared to the uniform field approach, with the deviation in results increasing with the channel height. The translocation times and ionic fluxes predicted by uniform field MD can be substantially different from those predicted by the SCMD approach. Our results also indicate that during a 2ns simulation time K+ ions can permeate through a 1nm channel when the applied electric field is computed self-consistently, while the permeation is not observed when the electric field is assumed to be uniform.

Tracking CMEs using data from the Solar Stormwatch project; observing deflections and other properties

NASA Astrophysics Data System (ADS)

Jones, Shannon R.; Barnard, Luke A.; Scott, Christopher J.; Owens, Mathew J.; Wilkinson, Julia

2017-09-01

With increasing technological dependence, society is becoming ever more affected by changes in the near-Earth space environment caused by space weather. The primary driver of these hazards are coronal mass ejections (CMEs). Solar Stormwatch is a citizen science project in which volunteers participated in several activities which characterized CMEs in the remote sensing images from the Sun Earth Connection Coronal and Heliospheric Investigation (SECCHI) instrument package on the twin STEREO spacecraft. Here we analyze the results of the "Track-it-back" activity, in which CMEs were tracked back through the COR1, COR2, and EUVI images. Analysis of the COR1, COR2, and EUVI data together allows CMEs to be studied consistently throughout the whole field of view spanned by these instruments (out to 15 RS). A total of 4783 volunteers took part in this activity, creating a data set containing 23,801 estimates of CME timing, location, and size. We used these data to produce a catalogue of 41 CMEs, which is the first to consistently track CMEs through each of these instruments. We assess how the CME speeds, propagation directions, and widths vary as the CMEs propagate through the fields of view of the different imagers. In particular, we compare the observed CME deflections between the COR1 and COR2 fields of view to the separation between the CME source region and the heliospheric current sheet (HCS), demonstrating that in general, these CMEs appear to deflect toward the HCS, consistent with other modeling studies of CME propagation.

Vacuum birefringence in strong magnetic fields: (II) Complex refractive index from the lowest Landau level

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

Hattori, Koichi, E-mail: khattori@yonsei.ac.kr; Itakura, Kazunori, E-mail: kazunori.itakura@kek.jp; Department of Particle and Nuclear Studies, Graduate University for Advanced Studies

2013-07-15

We compute the refractive indices of a photon propagating in strong magnetic fields on the basis of the analytic representation of the vacuum polarization tensor obtained in our previous paper. When the external magnetic field is strong enough for the fermion one-loop diagram of the polarization tensor to be approximated by the lowest Landau level, the propagating mode in parallel to the magnetic field is subject to modification: The refractive index deviates from unity and can be very large, and when the photon energy is large enough, the refractive index acquires an imaginary part indicating decay of a photon intomore » a fermion–antifermion pair. We study dependences of the refractive index on the propagating angle and the magnetic-field strength. It is also emphasized that a self-consistent treatment of the equation which defines the refractive index is indispensable for accurate description of the refractive index. This self-consistent treatment physically corresponds to consistently including the effects of back reactions of the distorted Dirac sea in response to the incident photon. -- Highlights: •Vacuum birefringence and photon decay are described by the complex refractive index. •Resummed photon vacuum polarization tensor in the lowest Landau level is used. •Back reactions from the distorted Dirac sea are self-consistently taken into account. •Self-consistent treatment drastically changes structure in photon energy dependence. •Dependences on photon propagation angle and magnetic-field strength are presented.« less

Cancer-specific self-efficacy and psychosocial and functional adaptation to early stage breast cancer.

PubMed

Manne, Sharon L; Ostroff, Jamie S; Norton, Tina R; Fox, Kevin; Grana, Generosa; Goldstein, Lori

2006-04-01

Although self-efficacy is considered a key psychological resource in adapting to chronic physical illness, this construct has received less attention among individuals coping with cancer. To examine changes in cancer self-efficacy over time among women with early stage breast cancer and associations between task-specific domains of self-efficacy and specific psychological, relationship, and functional outcomes. Ninety-five women diagnosed with early stage breast cancer completed surveys postsurgery and 1 year later. Cancer-related self-efficacy was relatively stable over 1 year, with only 2 domains of efficacy-(a) Activity Management and (b) Self-Satisfaction-evidencing significant increases over the 1-year time period. Cross-sectional findings were relatively consistent with predictions and suggested that specific domains of self-efficacy were more strongly related to relevant domains of adaptation. Longitudinal findings were not as consistent with the domain-specificity hypothesis but did suggest several predictive associations between self-efficacy and outcomes. Personal Management self-efficacy was associated with higher relationship satisfaction, higher Communication Self-Efficacy was associated with less functional impairment, and higher Affective Management self-efficacy was associated with higher self-esteem 1 year later. Specific domains of cancer-related self-efficacy are most closely related to relevant areas of adaptation when considered cross-sectionally, but further study is needed to clarify the nature of these relationships over time.

Martian Dust Devil Electron Avalanche Process and Associated Electrochemistry

NASA Technical Reports Server (NTRS)

Jackson, Telana L.; Farrell, William M.; Delory, Gregory T.; Nithianandam, Jeyasingh

2010-01-01

Mars' dynamic atmosphere displays localized dust devils and larger, global dust storms. Based on terrestrial analog studies, electrostatic modeling, and laboratory work these features will contain large electrostatic fields formed via triboelectric processes. In the low-pressure Martian atmosphere, these fields may create an electron avalanche and collisional plasma due to an increase in electron density driven by the internal electrical forces. To test the hypothesis that an electron avalanche is sustained under these conditions, a self-consistent atmospheric process model is created including electron impact ionization sources and electron losses via dust absorption, electron dissociation attachment, and electron/ion recombination. This new model is called the Dust Devil Electron Avalanche Model (DDEAM). This model solves simultaneously nine continuity equations describing the evolution of the primary gaseous chemical species involved in the electrochemistry. DDEAM monitors the evolution of the electrons and primary gas constituents, including electron/water interactions. We especially focus on electron dynamics and follow the electrons as they evolve in the E field driven collisional gas. When sources and losses are self-consistently included in the electron continuity equation, the electron density grows exponentially with increasing electric field, reaching an equilibrium that forms a sustained time-stable collisional plasma. However, the character of this plasma differs depending upon the assumed growth rate saturation process (chemical saturation versus space charge). DDEAM also shows the possibility of the loss of atmospheric methane as a function of electric field due to electron dissociative attachment of the hydrocarbon. The methane destruction rates are presented and can be included in other larger atmospheric models.

Individualized Instruction in Science, Earth-Space Project, Self-Directed Activities.

ERIC Educational Resources Information Center

Kuczma, R. M.

As a supplement to Learning Activity Packages (LAP) of the earth-space project, this manual presents self-directed activities especially designed for individualized instruction. Besides an introduction to LAP characteristics, sets of instructions are given in connection with the metric system, the earth's dimensions, indirect evidence for atomic…

Individualized Instruction in Science, Time-Space-Matter, Self-Directed Activities.

ERIC Educational Resources Information Center

Kuczma, R. M.

As a supplement to Learning Activity Packages (LAP) on the time-space-matter subject, details are presented for self-directed activities. Major descriptions are given on the background of LAP characteristics, metric system, profile graph construction, spectroscope operation, radiant energy measurement, sunspot effects, density determination,…

Assessment of Motivational Cognitions in Diabetes Self-Care: the Motivation Thought Frequency Scales for Glucose Testing, Physical Activity and Healthy Eating.

PubMed

Parham, Sophie C; Kavanagh, David J; Gericke, Christian A; King, Neil; May, Jon; Andrade, Jackie

2017-06-01

There is a need for improved measurement of motivation for diabetes self-care. The Elaborated Intrusion Theory of Desire offers a coherent framework for understanding and identifying the cognitive-affective events that constitute the subjective experience of motivation and may therefore inform the development of such an instrument. Recent research has shown the resultant Motivation Thought Frequency scale (MTF) to have a stable factor structure (Intensity, Incentives Imagery, Self-Efficacy Imagery, Availability) when applied to physical activity, excessive snacking or alcohol use in the general population. The current study aimed to confirm the four-factor structure of the MTF for glucose testing, physical activity and healthy eating in people with type 2 diabetes. Associations with self-reports of concurrent diabetic self-care behaviours were also examined. Confirmatory factor analyses tested the internal structure, and multiple regressions assessed the scale's relationship with concurrent self-care behaviours. The MTF was completed by 340 adults with type 2 diabetes, and 237 from that sample also reported self-care behaviours. Separate MTFs assessed motivation for glucose testing, physical activity and healthy eating. Self-care was assessed using questions from the Summary of Diabetes Self-Care Activities. The MTF for each goal achieved an acceptable fit on all indices after selected errors within factors were allowed to intercorrelate. Intensity and Self-Efficacy Imagery provided the strongest and most consistent correlations with relevant self-care behaviours. Results provide preliminary support for the MTF in a diabetes sample. Testing of its sensitivity to change and its predictive utility over time is needed.

Self-Consistent Field Lattice Model for Polymer Networks.

PubMed

Tito, Nicholas B; Storm, Cornelis; Ellenbroek, Wouter G

2017-12-26

A lattice model based on polymer self-consistent field theory is developed to predict the equilibrium statistics of arbitrary polymer networks. For a given network topology, our approach uses moment propagators on a lattice to self-consistently construct the ensemble of polymer conformations and cross-link spatial probability distributions. Remarkably, the calculation can be performed "in the dark", without any prior knowledge on preferred chain conformations or cross-link positions. Numerical results from the model for a test network exhibit close agreement with molecular dynamics simulations, including when the network is strongly sheared. Our model captures nonaffine deformation, mean-field monomer interactions, cross-link fluctuations, and finite extensibility of chains, yielding predictions that differ markedly from classical rubber elasticity theory for polymer networks. By examining polymer networks with different degrees of interconnectivity, we gain insight into cross-link entropy, an important quantity in the macroscopic behavior of gels and self-healing materials as they are deformed.

Modeling Advance Life Support Systems

NASA Technical Reports Server (NTRS)

Pitts, Marvin; Sager, John; Loader, Coleen; Drysdale, Alan

1996-01-01

Activities this summer consisted of two projects that involved computer simulation of bioregenerative life support systems for space habitats. Students in the Space Life Science Training Program (SLSTP) used the simulation, space station, to learn about relationships between humans, fish, plants, and microorganisms in a closed environment. One student complete a six week project to modify the simulation by converting the microbes from anaerobic to aerobic, and then balancing the simulation's life support system. A detailed computer simulation of a closed lunar station using bioregenerative life support was attempted, but there was not enough known about system restraints and constants in plant growth, bioreactor design for space habitats and food preparation to develop an integrated model with any confidence. Instead of a completed detailed model with broad assumptions concerning the unknown system parameters, a framework for an integrated model was outlined and work begun on plant and bioreactor simulations. The NASA sponsors and the summer Fell were satisfied with the progress made during the 10 weeks, and we have planned future cooperative work.

Properties of Turbulence in the Reconnection Exhaust: Numerical Simulations Compared with Observations

NASA Astrophysics Data System (ADS)

Pucci, F.; Servidio, S.; Sorriso-Valvo, L.; Olshevsky, V.; Matthaeus, W. H.; Malara, F.; Goldman, M. V.; Newman, D. L.; Lapenta, G.

2017-05-01

The properties of the turbulence that develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. Here we provide a direct comparison of our simulations with reported observations of reconnection events in the magnetotail, investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show the development of a turbulent cascade consistent with spacecraft observations, statistics of the dissipation mechanisms in the turbulent outflows similar to the ones observed in reconnection jets in the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.

Properties of turbulence in the reconnection exhaust: numerical simulations compared with observations

NASA Astrophysics Data System (ADS)

Pucci, Francesco; Servidio, Sergio; Sorriso-Valvo, Luca; Olshevsky, Vyacheslav; Matthaeus, William; Malara, Francesco; Goldman, Martin; Newman, David; Lapenta, Giovanni

2017-04-01

The properties of the turbulence which develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. Here we provide a direct comparison of our simulations with observations of reconnection event in the magnetotail investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show: the development of a turbulent cascade consistent with spacecraft observations, statistics of the the dissipation mechanisms in the turbulent outflows similar to the one observed in reconnection jets in the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.

Timing Actions to Avoid Refractoriness: A Simple Solution for Streaming Sensory Signals

PubMed Central

Nogueira, Javier; Caputi, Ángel Ariel

2011-01-01

Segmenting self- from allo-generated signals is crucial for active sensory processing. We report a dynamic filter used by South American pulse electric fish to distinguish active electro-sensory signals carried by their own electric discharges from other concomitant electrical stimuli (i.e. communication signals). The filter has a sensory component, consisting of an onset type central electro-sensory neuron, and a motor component, consisting of a change in the fish's discharge rate when allo-generated electrical events occur in temporal proximity to the fish's own discharge. We investigated the sensory component of the filter by in vitro mimicking synaptic inputs occurring during behavioral responses to allo-generated interfering signals. We found that active control of the discharge enhances self-generated over allo-generated responses by forcing allo-generated signals into a central refractory period. This hypothesis was confirmed by field potential recordings in freely discharging fish. Similar sensory-motor mechanisms may also contribute to signal segmentation in other sensory systems. PMID:21789228

Lagrangian Form of the Self-Dual Equations for SU(N) Gauge Fields on Four-Dimensional Euclidean Space

NASA Astrophysics Data System (ADS)

Hou, Boyu; Song, Xingchang

1998-04-01

By compactifying the four-dimensional Euclidean space into S2 × S2 manifold and introducing two topological relevant Wess-Zumino terms to Hn ≡ SL(n,c)/SU(n) nonlinear sigma model, we construct a Lagrangian form for SU(n) self-dual Yang-Mills field, from which the self-dual equations follow as the Euler-Lagrange equations. The project supported in part by the NSF Contract No. PHY-81-09110-A-01. One of the authors (X.C. SONG) was supported by a Fung King-Hey Fellowship through the Committee for Educational Exchange with China

Mental health self-management questionnaire: Development and psychometric properties.

PubMed

Coulombe, Simon; Radziszewski, Stephanie; Trépanier, Sarah-Geneviève; Provencher, Hélène; Roberge, Pasquale; Hudon, Catherine; Meunier, Sophie; Provencher, Martin D; Houle, Janie

2015-08-01

Through self-management, people living with depression, anxiety or bipolar disorders can play an active role in their recovery. However, absence of a validated questionnaire limits empirical research on self-management. The study aimed to develop a French instrument, the Mental Health Self-Management Questionnaire (MHSQ), and to investigate its psychometric properties A pool of 86 items was created based on a qualitative study with 50 people in recovery from depression, anxiety or bipolar disorders. The 64 most pertinent items were identified following ratings from 14 experts. A sample of 149 people in recovery completed these items and criterion-related measures (specific aspects of self-management, clinical and personal recovery, social desirability), and 93 participants also completed MHSQ two weeks later Exploratory and confirmatory factor analyses show that MHSQ is composed of three subscales: Clinical (getting help and using resources), Empowerment (building upon strengths and positive self-concept to gain control) and Vitality (active and healthy lifestyle). These subscales had satisfying consistency and test-retest reliability, and were mostly unrelated to social desirability. Correlations with criterion variables support convergent and concurrent validity, especially for Empowerment and Vitality. Comparison of structural models provides evidence of the distinct nature of MHSQ in comparison to the constructs of clinical and personal recovery Longitudinal studies with larger samples are needed to explore the validity of MHSQ for predicting recovery over time MHSQ is a psychometrically-sound instrument, useful for establishing the role of self-management in recovery and monitoring the efficacy of self-management support programs. Copyright © 2015 Elsevier B.V. All rights reserved.

Initial experimental evidence of self-collimation of target-normal-sheath-accelerated proton beam in a stack of conducting foils

NASA Astrophysics Data System (ADS)

Ni, P. A.; Lund, S. M.; McGuffey, C.; Alexander, N.; Aurand, B.; Barnard, J. J.; Beg, F. N.; Bellei, C.; Bieniosek, F. M.; Brabetz, C.; Cohen, R. H.; Kim, J.; Neumayer, P.; Roth, M.; Logan, B. G.

2013-08-01

Phenomena consistent with self-collimation (or weak self-focusing) of laser target-normal-sheath-accelerated protons was experimentally observed for the first time, in a specially engineered structure ("lens") consisting of a stack of 300 thin aluminum foils separated by 50 μm vacuum gaps. The experiments were carried out in a "passive environment," i.e., no external fields applied, neutralization plasma or injection of secondary charged particles was imposed. Experiments were performed at the petawatt "PHELIX" laser user facility (E = 100 J, Δt = 400 fs, λ = 1062 nm) at the "Helmholtzzentrum für Schwerionenforschung-GSI" in Darmstadt, Germany. The observed rms beam spot reduction depends inversely on energy, with a focusing degree decreasing monotonically from 2 at 5.4 MeV to 1.5 at 18.7 MeV. The physics inside the lens is complex, resulting in a number of different mechanisms that can potentially affect the particle dynamics within the structure. We present a plausible simple interpretation of the experiment in which the combination of magnetic self-pinch forces generated by the beam current together with the simultaneous reduction of the repulsive electrostatic forces due to the foils are the dominant mechanisms responsible for the observed focusing/collimation. This focusing technique could be applied to a wide variety of space-charge dominated proton and heavy ion beams and impact fields and applications, such as HEDP science, inertial confinement fusion in both fast ignition and heavy ion fusion approaches, compact laser-driven injectors for a Linear Accelerator (LINAC) or synchrotron, medical therapy, materials processing, etc.

Initial experimental evidence of self-collimation of TNSA proton beam in a stack of conducting foils

NASA Astrophysics Data System (ADS)

Ni, Pavel

2013-10-01

Phenomena consistent with self-collimation (or weak self-focusing) of laser target-normal-sheath-accelerated (TNSA) protons was experimentally observed for the first time, in a specially engineered structure (``lens'') consisting of a stack of 300 thin aluminum foils separated by 50 μm vacuum gaps. The experiments were carried out in a ``passive environment,'' i.e. no external fields applied, neutralization plasma or injection of secondary charged particles was imposed. Experiments were performed at the petawatt ``PHELIX'' laser user facility (E = 100 J, Δt = 400 fs, λ = 1062 nm) at the ``Helmholtzzentrum für Schwerionenforschung-GSI'' in Darmstadt, Germany. The observed rms beam spot reduction depends inversely on energy, with a focusing degree decreasing monotonically from 2 at 5.4 MeV to 1.5 MeV at 18.7 MeV. The physics inside the lens is complex, resulting in a number of different mechanisms that can potentially affect the particle dynamics within the structure. We present a plausible simple interpretation of the experiment in which the combination of magnetic self-pinch forces generated by the beam current together with the simultaneous reduction of the repulsive electrostatic forces due to the foils are the dominant mechanisms responsible for the observed focusing/collimation. This focusing technique could be applied to a wide variety of space-charge dominated proton and heavy ion beams and impact fields and applications, such as HEDP science, inertial confinement fusion in both fast ignition and heavy ion fusion approaches, compact laser-driven injectors for a LINAC or synchrotron, medical therapy, materials processing, etc.

Two-Fluid Description of Collisionless Perpendicular Shocks

NASA Astrophysics Data System (ADS)

Gomez, D. O.; Morales, L. F.; Dmitruk, P.; Bertucci, C.

2017-12-01

Collisionless shocks are ubiquitous in space physics and astrophysics, such as the bow shocks formed by the solar wind in front of planets, the termination shock at the heliospheric boundary or the supernova shock fronts expanding in the interstellar plasma. Although the one-fluid magnetohydrodynamic framework provides a reasonable description of the large scale structures of the upstream and downstream plasmas, it falls short of providing an adequate description of the internal structure of the shock. A more comprehensive description of the inner and outer features of collisionless shocks would require the use of kinetic theory. Nonetheless, in the present work we show that a complete two-fluid framework (considering the role of both ions and electrons in the dynamics) can properly capture some of the features observed in real shocks. For the specific case of perpendicular shocks, i.e. cases in which the magnetic field is perpendicular to the shock normal, we integrate the one-dimensional two-fluid MHD equations numerically, to describe the generation of shocks and their spatial structure along the shock normal. Starting from finite amplitude fast-magnetosonic waves, our simulations show the generation of a stationary fast-magnetosonic shock. More importantly, we show that the ramp thickness is of the order of a few electron inertial lengths. The parallel and perpendicular components of the self-consistent electric field are derived, and their role in accelerating particles is discussed.

Time cost of diabetes: Development of a questionnaire to assess time spent on diabetes self-care.

PubMed

Chernyak, Nadja; Jülich, Fabian; Kasperidus, Julia; Stephan, Astrid; Begun, Alexander; Kaltheuner, Matthias; Icks, Andrea

2017-01-01

Methods to measure patient time spent on health-related activities are currently not well elaborated or standardized. The purpose of this study was to develop a recall questionnaire measuring patient time devoted to diabetes self-care and to examine its feasibility and validity under field conditions. The initial questionnaire was developed on the basis of instruments frequently used to assess self-care behavior in patients with diabetes, evaluated in two focus groups with patients with type 2 diabetes (N=15) and tested in a random sample of patients with type 2 diabetes (N=178). To assess the validity of the questionnaire, four hypotheses about expected differences in self-care time across various patient sub-groups were tested. The final questionnaire includes thirteen items estimating time spent on regular diabetes-related activities undertaken in the previous seven days. 78% of respondents completed the questionnaire without item non-response or other evident problems. As hypothesized, respondents receiving insulin treatment, those with poor self-rated health and those with diabetes-related emotional distress (PAID-5 score ≥8) reported spending more time on diabetes self-care than the rest of the sample. Contrary to our assumption, no differences in time spent on diabetes self-care between employed and retired individuals were detected by the questionnaire. The recall questionnaire measuring patient time devoted to a broad range of regular diabetes self-care activities was developed and its feasibility was proved under field conditions. Ideally, the questionnaire should be further validated within a variety of populations. Exploration of the convergent validity between the recall method and prospective diary may be also useful. Copyright © 2017 Elsevier Inc. All rights reserved.

Somersault of Paramecium in extremely confined environments.

PubMed

Jana, Saikat; Eddins, Aja; Spoon, Corrie; Jung, Sunghwan

2015-08-19

We investigate various swimming modes of Paramecium in geometric confinements and a non-swimming self-bending behavior like a somersault, which is quite different from the previously reported behaviors. We observe that Paramecia execute directional sinusoidal trajectories in thick fluid films, whereas Paramecia meander around a localized region and execute frequent turns due to collisions with adjacent walls in thin fluid films. When Paramecia are further constrained in rectangular channels narrower than the length of the cell body, a fraction of meandering Paramecia buckle their body by pushing on the channel walls. The bucking (self-bending) of the cell body allows the Paramecium to reorient its anterior end and explore a completely new direction in extremely confined spaces. Using force deflection method, we quantify the Young's modulus of the cell and estimate the swimming and bending powers exerted by Paramecium. The analysis shows that Paramecia can utilize a fraction of its swimming power to execute the self-bending maneuver within the confined channel and no extra power may be required for this new kind of self-bending behavior. This investigation sheds light on how micro-organisms can use the flexibility of the body to actively navigate within confined spaces.

Somersault of Paramecium in extremely confined environments

PubMed Central

Jana, Saikat; Eddins, Aja; Spoon, Corrie; Jung, Sunghwan

2015-01-01

We investigate various swimming modes of Paramecium in geometric confinements and a non-swimming self-bending behavior like a somersault, which is quite different from the previously reported behaviors. We observe that Paramecia execute directional sinusoidal trajectories in thick fluid films, whereas Paramecia meander around a localized region and execute frequent turns due to collisions with adjacent walls in thin fluid films. When Paramecia are further constrained in rectangular channels narrower than the length of the cell body, a fraction of meandering Paramecia buckle their body by pushing on the channel walls. The bucking (self-bending) of the cell body allows the Paramecium to reorient its anterior end and explore a completely new direction in extremely confined spaces. Using force deflection method, we quantify the Young’s modulus of the cell and estimate the swimming and bending powers exerted by Paramecium. The analysis shows that Paramecia can utilize a fraction of its swimming power to execute the self-bending maneuver within the confined channel and no extra power may be required for this new kind of self-bending behavior. This investigation sheds light on how micro-organisms can use the flexibility of the body to actively navigate within confined spaces. PMID:26286234

Somersault of Paramecium in extremely confined environments

NASA Astrophysics Data System (ADS)

Jana, Saikat; Eddins, Aja; Spoon, Corrie; Jung, Sunghwan

2015-08-01

We investigate various swimming modes of Paramecium in geometric confinements and a non-swimming self-bending behavior like a somersault, which is quite different from the previously reported behaviors. We observe that Paramecia execute directional sinusoidal trajectories in thick fluid films, whereas Paramecia meander around a localized region and execute frequent turns due to collisions with adjacent walls in thin fluid films. When Paramecia are further constrained in rectangular channels narrower than the length of the cell body, a fraction of meandering Paramecia buckle their body by pushing on the channel walls. The bucking (self-bending) of the cell body allows the Paramecium to reorient its anterior end and explore a completely new direction in extremely confined spaces. Using force deflection method, we quantify the Young’s modulus of the cell and estimate the swimming and bending powers exerted by Paramecium. The analysis shows that Paramecia can utilize a fraction of its swimming power to execute the self-bending maneuver within the confined channel and no extra power may be required for this new kind of self-bending behavior. This investigation sheds light on how micro-organisms can use the flexibility of the body to actively navigate within confined spaces.

Classical electromagnetic radiation of the Dirac electron

NASA Technical Reports Server (NTRS)

Lanyi, G.

1973-01-01

A wave-function-dependent four-vector potential is added to the Dirac equation in order to achieve conservation of energy and momentum for a Dirac electron and its emitted electromagnetic field. The resultant equation contains solutions which describe transitions between different energy states of the electron. As a consequence it is possible to follow the space-time evolution of such a process. This evolution is shown in the case of the spontaneous emission of an electromagnetic field by an electron bound in a hydrogen-like atom. The intensity of the radiation and the spectral distribution are calculated for transitions between two eigenstates. The theory gives a self-consistent deterministic description of some simple radiation processes without using quantum electrodynamics or the correspondence principle.

Coupling Fluid and Kineitc Effects in Space Weather: an interdisciplinary task

NASA Astrophysics Data System (ADS)

Lapenta, Giovanni; González-Herrero, Diego; Boella, Elisabetta; Siddi, Lorenzo; Cazzola, Emanuele

2017-04-01

Two agents are key to space weather: electromagentic fields and energetic particles. Magnetic fields carried by plasmas in the solar wind interact with the Earth magnetosphere and solar energetic particles produced by solar events or in cosmic rays affect the space environment. Describing both is challenging. Magnetized plasmas are most effectively described by magneto-hydrodynamics, MHD, a fluid theory based on describing some fields defined in space: electromagnetic fields, density, velocity and temperature of the plasma. High energy particles, instead need a more detailed approach , kinetic theory, where statistical distributions of particles are governed by the Boltzmann equation. While fluid models are based on the ordinary space and time, kinetic models require a six dimensional space, called phase space, besides time. The two methods are not separated, the processes leading to the production of energetic particles are the same that involve space plasamas and fields. Arriving at a single self-consistent model has been the goal of the Swiff project funded by the EC in FP7 and it is now a key goal of the ongoing DEEP-ER project. We present a new approach developed with the goal of extending the reach of kinetic models to the fluid scales. Kinetic models are a higher order description and all fluid effects are included in them. However, the cost in terms of computing power is much higher and it has been so far prohibitively expensive to treat space weather events fully kinetically. We have now designed a new method capable of reducing that cost by several orders of magnitude making it possible for kinetic models to study space weather events [1,2]. We will report the new methodology and show its application to space weather mdeling. [1] Giovanni Lapenta,Exactly Energy Conserving Semi-Implicit Particle in Cell Formulation, to appear, JCP, arXiv:1602.06326 [2] Giovanni Lapenta, Diego Gonzalez-Herrero, Elisabetta Boella, Multiple scale kinetic simulations with the energy conserving semi implicit particle in cell (PIC) method, submitted JPP, arXiv:1612.08289

Space station interior design: Results of the NASA/AIA space station interior national design competition

NASA Technical Reports Server (NTRS)

Haines, R. F.

1975-01-01

The results of the NASA/AIA space station interior national design competition held during 1971 are presented in order to make available to those who work in the architectural, engineering, and interior design fields the results of this design activity in which the interiors of several space shuttle size modules were designed for optimal habitability. Each design entry also includes a final configuration of all modules into a complete space station. A brief history of the competition is presented with the competition guidelines and constraints. The first place award entry is presented in detail, and specific features from other selected designs are discussed. This is followed by a discussion of how some of these design features might be applied to terrestrial as well as space situations.

Functional level-set derivative for a polymer self consistent field theory Hamiltonian

NASA Astrophysics Data System (ADS)

Ouaknin, Gaddiel; Laachi, Nabil; Bochkov, Daniil; Delaney, Kris; Fredrickson, Glenn H.; Gibou, Frederic

2017-09-01

We derive functional level-set derivatives for the Hamiltonian arising in self-consistent field theory, which are required to solve free boundary problems in the self-assembly of polymeric systems such as block copolymer melts. In particular, we consider Dirichlet, Neumann and Robin boundary conditions. We provide numerical examples that illustrate how these shape derivatives can be used to find equilibrium and metastable structures of block copolymer melts with a free surface in both two and three spatial dimensions.

The ESA Space Weather Applications Pilot Project

NASA Astrophysics Data System (ADS)

Glover, A.; Hilgers, A.; Daly, E.

Following the completion in 2001 of two parallel studies to consider the feasibility of a European Space Weather Programme ESA embarked upon a space weather pilot study with the goal of prototyping European space weather services and assessing the overall market for such within Europe This pilot project centred on a number of targeted service development activities supported by a common infrastructure and making use of only existing space weather assets Each service activity included clear participation from at least one identified service user who was requested to provide initial requirements and regular feedback during the operational phase of the service These service activities are now reaching the end of their 2-year development and testing phase and are now accessible each with an element of the service in the public domain see http www esa-spaceweathet net swenet An additional crucial element of the study was the inclusion of a comprehensive and independent analysis of the benefits both economic and strategic of embarking on a programme which would include the deployment of an infrastructure with space-based elements The results of this study will be reported together with their implication for future coordinated European activities in this field

A Self-Consistent Model of the Interacting Ring Current Ions and Electromagnetic Ion Cyclotron Waves, Initial Results: Waves and Precipitating Fluxes

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.; Jordanova, V. K.; Krivorutsky, E. N.

2002-01-01

Initial results from a newly developed model of the interacting ring current ions and ion cyclotron waves are presented. The model is based on the system of two kinetic equations: one equation describes the ring current ion dynamics, and another equation describes wave evolution. The system gives a self-consistent description of the ring current ions and ion cyclotron waves in a quasilinear approach. These equations for the ion phase space distribution function and for the wave power spectral density were solved on aglobal magnetospheric scale undernonsteady state conditions during the 2-5 May 1998 storm. The structure and dynamics of the ring current proton precipitating flux regions and the ion cyclotron wave-active zones during extreme geomagnetic disturbances on 4 May 1998 are presented and discussed in detail.

Higher groupoid bundles, higher spaces, and self-dual tensor field equations

NASA Astrophysics Data System (ADS)

Jurčo, Branislav; Sämann, Christian; Wolf, Martin

2016-08-01

We develop a description of higher gauge theory with higher groupoids as gauge structure from first principles. This approach captures ordinary gauge theories and gauged sigma models as well as their categorifications on a very general class of (higher) spaces comprising presentable differentiable stacks, as e.g. orbifolds. We start off with a self-contained review on simplicial sets as models of $(\\infty,1)$-categories. We then discuss principal bundles in terms of simplicial maps and their homotopies. We explain in detail a differentiation procedure, suggested by Severa, that maps higher groupoids to $L_\\infty$-algebroids. Generalising this procedure, we define connections for higher groupoid bundles. As an application, we obtain six-dimensional superconformal field theories via a Penrose-Ward transform of higher groupoid bundles over a twistor space. This construction reduces the search for non-Abelian self-dual tensor field equations in six dimensions to a search for the appropriate (higher) gauge structure. The treatment aims to be accessible to theoretical physicists.

Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films

DOE PAGES

Cao, Ye; Kalinin, Sergei V.

2016-12-15

Phase-field simulation (PFS) has revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on the solution of (a set of) Landau-Ginzburg-Devonshire equations for a defined order parameter field(s) under physical boundary conditions (BCs) of fixed potential or charge. While well matched to the interfaces in bulk materials and devices, these BCs are generally not applicable to free ferroelectric surfaces. Here, we developed a self-consistent phase-field model with BCs based on electrochemical equilibria. We chose Pb(Zr 0.2Ti 0.8)O 3 ultrathin film consisting of (001) oriented single tetragonal domain ( Pz) asmore » a model system and systematically studied the effects of oxygen partial pressure, temperature, and surface ions on the ferroelectric state and compared it with the case of complete screening. We have further explored the polarization switching induced by the oxygen partial pressure and observed pronounced size effect induced by chemical screening. Finally, our paper thus helps to understand the emergent phenomena in ferroelectric thin films brought about by the electrochemical ionic surface compensations.« less

Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films

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

Cao, Ye; Kalinin, Sergei V.

Phase-field simulation (PFS) has revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on the solution of (a set of) Landau-Ginzburg-Devonshire equations for a defined order parameter field(s) under physical boundary conditions (BCs) of fixed potential or charge. While well matched to the interfaces in bulk materials and devices, these BCs are generally not applicable to free ferroelectric surfaces. Here, we developed a self-consistent phase-field model with BCs based on electrochemical equilibria. We chose Pb(Zr 0.2Ti 0.8)O 3 ultrathin film consisting of (001) oriented single tetragonal domain ( Pz) asmore » a model system and systematically studied the effects of oxygen partial pressure, temperature, and surface ions on the ferroelectric state and compared it with the case of complete screening. We have further explored the polarization switching induced by the oxygen partial pressure and observed pronounced size effect induced by chemical screening. Finally, our paper thus helps to understand the emergent phenomena in ferroelectric thin films brought about by the electrochemical ionic surface compensations.« less

NASA charging analyzer program: A computer tool that can evaluate electrostatic contamination

NASA Technical Reports Server (NTRS)

Stevens, N. J.; Roche, J. C.; Mandell, M. J.

1978-01-01

A computer code, the NASA Charging Analyzer Program (NASCAP), was developed to study the surface charging of bodies subjected to geomagnetic substorm conditions. This program will treat the material properties of a surface in a self-consistent manner and calculate the electric fields in space due to the surface charge. Trajectories of charged particles in this electric field can be computed to determine if these particles enhance surface contamination. A preliminary model of the Spacecraft Charging At The High Altitudes (SCATHA) satellite was developed in the NASCAP code and subjected to a geomagnetic substorm environment to investigate the possibility of electrostatic contamination. The results indicate that differential voltages will exist between the spacecraft ground surfaces and the insulator surfaces. The electric fields from this differential charging can enhance the contamination of spacecraft surfaces.

Active Glutaminase C Self-assembles into a Supratetrameric Oligomer That Can Be Disrupted by an Allosteric Inhibitor*

PubMed Central

Ferreira, Amanda Petrina Scotá; Cassago, Alexandre; Gonçalves, Kaliandra de Almeida; Dias, Marília Meira; Adamoski, Douglas; Ascenção, Carolline Fernanda Rodrigues; Honorato, Rodrigo Vargas; de Oliveira, Juliana Ferreira; Ferreira, Igor Monteze; Fornezari, Camila; Bettini, Jefferson; Oliveira, Paulo Sérgio Lopes; Paes Leme, Adriana Franco; Portugal, Rodrigo Villares; Ambrosio, Andre Luis Berteli; Dias, Sandra Martha Gomes

2013-01-01

The phosphate-dependent transition between enzymatically inert dimers into catalytically capable tetramers has long been the accepted mechanism for the glutaminase activation. Here, we demonstrate that activated glutaminase C (GAC) self-assembles into a helical, fiber-like double-stranded oligomer and propose a molecular model consisting of seven tetramer copies per turn per strand interacting via the N-terminal domains. The loop 321LRFNKL326 is projected as the major regulating element for self-assembly and enzyme activation. Furthermore, the previously identified in vivo lysine acetylation (Lys311 in humans, Lys316 in mouse) is here proposed as an important down-regulator of superoligomer assembly and protein activation. Bis-2-(5-phenylacetamido-1,3,4-thiadiazol-2-yl)ethyl sulfide, a known glutaminase inhibitor, completely disrupted the higher order oligomer, explaining its allosteric mechanism of inhibition via tetramer stabilization. A direct correlation between the tendency to self-assemble and the activity levels of the three mammalian glutaminase isozymes was established, with GAC being the most active enzyme while forming the longest structures. Lastly, the ectopic expression of a fiber-prone superactive GAC mutant in MDA-MB 231 cancer cells provided considerable proliferative advantages to transformed cells. These findings yield unique implications for the development of GAC-oriented therapeutics targeting tumor metabolism. PMID:23935106

SAROS: Solar Active Region Observations from Spacelab

NASA Technical Reports Server (NTRS)

Krieger, A. S.

1985-01-01

A definition study of the SAROS investigation was conducted. An instrument design and mode of operation was established which was consistent with the capabilities of the Space Transportation System. Upon completion of the definition phase study the program was placed on hold for approximately five years before being terminated. Consequently, the promise which this investigation held for understanding the heating processes in coronal loops remains unfulfilled.

JTEC/WTEC annual report and program summary: 1993/94

NASA Technical Reports Server (NTRS)

Holdridge, Geoffrey M. (Editor)

1994-01-01

The JTEC/WTEC (Japanese Technology Evaluation Center/World Technology Evaluation Center) Program at Loyola College is overviewed. A review of activities for 1993 and early 1994 is discussed along with plans for the following year. The bulk of the report consists of the summaries of completed projects in Information and Communication Technology; Materials; Manufacturing and Construction; Aeronautics, Space, and Ocean Technology; Energy; and Biotechnology.

Light-activated photocurrent degradation and self-healing in perovskite solar cells

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

Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda J.

Solution-processed organometallic perovskite solar cells have emerged as one of the most promising thin-film photovoltaic technology. But, a key challenge is their lack of stability over prolonged solar irradiation. Few studies have investigated the effect of light soaking on hybrid perovskites and have attributed the degradation in the optoelectronic properties to photochemical or field-assisted ion migration. We show that the slow photocurrent degradation in thin-film photovoltaic devices is due to the formation of light-activated meta-stable deep-level trap states. However, the devices can self-heal completely by resting them in the dark for <1 min or the degradation can be completely preventedmore » by operating the devices at 0 °C. Here, we investigate several physical mechanisms to explain the microscopic origin for the formation of these trap states, among which the creation of small polaronic states involving localized cooperative lattice strain and molecular orientations emerges as a credible microscopic mechanism requiring further detailed studies.« less

Light-activated photocurrent degradation and self-healing in perovskite solar cells

DOE PAGES

Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda J.; ...

2016-05-16

Solution-processed organometallic perovskite solar cells have emerged as one of the most promising thin-film photovoltaic technology. But, a key challenge is their lack of stability over prolonged solar irradiation. Few studies have investigated the effect of light soaking on hybrid perovskites and have attributed the degradation in the optoelectronic properties to photochemical or field-assisted ion migration. We show that the slow photocurrent degradation in thin-film photovoltaic devices is due to the formation of light-activated meta-stable deep-level trap states. However, the devices can self-heal completely by resting them in the dark for <1 min or the degradation can be completely preventedmore » by operating the devices at 0 °C. Here, we investigate several physical mechanisms to explain the microscopic origin for the formation of these trap states, among which the creation of small polaronic states involving localized cooperative lattice strain and molecular orientations emerges as a credible microscopic mechanism requiring further detailed studies.« less

Increased Physical Activity Leads to Improved Health-Related Quality of Life Among Employees Enrolled in a 12-Week Worksite Wellness Program.

PubMed

Macaluso, Stephanie; Marcus, Andrea Fleisch; Rigassio-Radler, Diane; Byham-Gray, Laura D; Touger-Decker, Riva

2015-11-01

To determine the relationship between physical activity (PA) and health-related quality of life among university employees who enrolled in a worksite wellness program (WWP). The study was an interim analysis of data collected in a WWP. The sample consisted of 64 participants who completed 12- and 26-week follow-up appointments. Self-reported anxiety days significantly decreased from baseline to week 12. There were positive trends in self-rated health, vitality days, and summative unhealthy days from baseline to week 26. Among those with a self-reported history of hypertension (HTN), there was an inverse correlation between PA and summative physically and mentally unhealthy days at week 12. Among participants in this WWP with HTN, as PA increased there was a significant decrease in summative physically and mentally unhealthy days at week 12.

Results from 10 Years of a CBT Pain Self-Management Outpatient Program for Complex Chronic Conditions.

PubMed

Boschen, Kathryn A; Robinson, Edward; Campbell, Kent A; Muir, Sarah; Oey, Elvina; Janes, Kristen; Fashler, Samantha R; Katz, Joel

2016-01-01

Background. Traditional unimodal interventions may be insufficient for treating complex pain, as they do not address cognitive and behavioural contributors to pain. Cognitive Behavioural Therapy (CBT) and physical exercise (PE) are empirically supported treatments that can reduce pain and improve quality of life. Objectives. To examine the outcomes of a pain self-management outpatient program based on CBT and PE at a rehabilitation hospital in Toronto, Ontario. Methods. The pain management group (PMG) consisted of 20 sessions over 10 weeks. The intervention consisted of four components: education, cognitive behavioural skills, exercise, and self-management strategies. Outcome measures included the sensory, affective, and intensity of pain experience, depression, anxiety, pain disability, active and passive coping style, and general health functioning. Results. From 2002 to 2011, 36 PMGs were run. In total, 311 patients entered the program and 214 completed it. Paired t -tests showed significant pre- to posttreatment improvements in all outcomes measured. Patient outcomes did not differ according to the number or type of diagnoses. Both before and after treatment, women reported more active coping than men. Discussion. The PMGs improved pain self-management for patients with complex pain. Future research should use a randomized controlled design to better understand the outcomes of PMGs.

Effects of Reduced Strength on Self-Selected Pacing for Long-Duration Activities

NASA Technical Reports Server (NTRS)

Buxton, Roxanne E.; Ryder, Jeffrey W.; English, Kirk E.; Guined, Jamie R.; Ploutz-Snyder, Lori L.

2015-01-01

Strength and aerobic capacity are predictors of astronaut performance for extravehicular activities (EVA) during exploration missions. It is expected that astronauts will self-select a pace below their ventilatory threshold (VT). PURPOSE: To determine the percentage of VT that subjects self-select for prolonged occupational tasks. METHODS: Maximal aerobic capacity and a variety of lower-body strength and power variables were assessed in 17 subjects who climbed 480 rungs on a ladder ergometer and then completed 10 km on a treadmill as quickly as possible using a self-selected pace. The tasks were performed on 4 days, with a weighted suit providing 0% (suit fabric only), 40%, 60%, and 80% of additional bodyweight (BW), thereby altering the strength to BW ratio. Oxygen consumption and heart rate were continuously measured. Repeated measures ANOVA and post-hoc comparisons were performed on the percent of VT values under each suited condition. RESULTS: Subjects consistently self-paced at or below VT for both tasks and the pace was related to suit weight. At the midpoint for the ladder climb the 80% BW condition elicited the lowest metabolic cost (-19+/-14% below VT), significantly different than the 0% BW (-3+/-16%, P=0.002) and the 40% BW conditions (-5+/-22%, P=0.023). The 60% BW condition (-13+/-19%) was different than the 40% BW condition (P=0.034). Upon completion of the ladder task there were no differences among the conditions (0%BW: 3+/-18%; 40%BW: 3+/-21%; 60%BW: - 8+/-25%; 80%BW: -10+/-18%). All subjects failed to complete 5km at 80%BW. At the midpoint of the treadmill test the three remaining conditions were all significantly different (0%BW: -20+/-15%; 40%BW: - 33+/-15%; 60%BW: -41+/-19%). Upon completion of the treadmill test the 60% BW condition (-38+/-12%) was significantly different than the 40% BW (-28+/-15%, P=0.024). CONCLUSIONS: Decreasing relative strength results in progressive and disproportionate decreases (relative to VT) in self-selected pacing during long-duration activities. Thus, during prolonged, endurance-type activities, large reductions in strength cause notable performance decrements despite no changes in aerobic capacity. These data highlight the importance of both aerobic capacity and muscle strength to the performance of prolonged EVA in exploration mission scenarios.

Effects of the nucleon radius on neutron stars in a quark mean field model

NASA Astrophysics Data System (ADS)

Zhu, Zhen-Yu; Li, Ang

2018-03-01

We study the effects of free space nucleon radius on nuclear matter and neutron stars within the framework of the quark mean field model. The nucleon radius is treated self-consistently with this model, where quark confinement is adjusted to fit different values of nucleon radius. Corrections due to center-of-mass motion, quark-pion coupling, and one gluon exchange are included to obtain the nucleon mass in vacuum. The meson coupling constants that describe the behavior of the many-body nucleonic system are constructed by reproducing the empirical saturation properties of nuclear matter, including the recent determinations of symmetry energy parameters. Our results show that the nucleon radius in free space has negligible effects on the nuclear matter equation of state and neutron star mass-radius relations, which is different from the conclusion drawn in previous studies. We further explore that the sensitivity of star radius on the nucleon radius found in earlier publications is actually from the symmetry energy and its slope.